Property:Molfile

Purpose

Contains the Molfile V3000

Datatype

String

Usage226

Filter<p>The <a target="_blank" rel="nofollow noreferrer noopener" class="external text" href="https://www.semantic-mediawiki.org/wiki/Help:Property_page/Filter">search filter</a> allows the inclusion of <a target="_blank" rel="nofollow noreferrer noopener" class="external text" href="https://www.semantic-mediawiki.org/wiki/Help:Query_expressions">query expressions</a> such as <code>~</code> or <code>!</code>. The selected <a target="_blank" rel="nofollow noreferrer noopener" class="external text" href="https://www.semantic-mediawiki.org/wiki/Query_engine">query engine</a> might also support case insensitive matching or other short expressions like:</p><ul><li><code>in:</code> result should include the term, e.g. '<code>in:Foo</code>'</li></ul><ul><li><code>not:</code> result should to not include the term, e.g. '<code>not:Bar</code>'</li></ul>

Showing 20 pages using this property.

1

100971 +

-INDIGO-11172411402D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 57 65 2 0 0 M V30 BEGIN ATOM M V30 1 Ir -0.352408 -0.02048 0.0 0 CHG=1 M V30 2 C -3.22713 1.53262 0.0 0 M V30 3 C -3.23259 0.70764 0.0 0 M V30 4 C -2.52086 0.290423 0.0 0 M V30 5 C -1.80368 0.698189 0.0 0 M V30 6 C -1.79822 1.52317 0.0 0 M V30 7 C -2.50995 1.94039 0.0 0 M V30 8 C -1.08104 1.93094 0.0 0 M V30 9 N -0.369308 1.51372 0.0 0 M V30 10 C 0.347875 1.92148 0.0 0 M V30 11 C 0.353331 2.74647 0.0 0 M V30 12 C -0.358395 3.16368 0.0 0 M V30 13 C -1.07558 2.75592 0.0 0 M V30 14 C 2.50507 1.62732 0.0 0 M V30 15 C 1.78864 2.03641 0.0 0 M V30 16 C 1.07615 1.62049 0.0 0 M V30 17 N 1.08009 0.795504 0.0 0 M V30 18 C 1.79652 0.386423 0.0 0 M V30 19 C 2.50901 0.802334 0.0 0 M V30 20 C 1.80047 -0.438567 0.0 0 M V30 21 N 1.08798 -0.854477 0.0 0 M V30 22 C 1.09192 -1.67947 0.0 0 M V30 23 C 1.80835 -2.08855 0.0 0 M V30 24 C 2.52084 -1.67264 0.0 0 M V30 25 C 2.5169 -0.847647 0.0 0 M V30 26 C -2.47922 -0.244491 0.0 0 M V30 27 C -3.19695 -0.65131 0.0 0 M V30 28 C -3.20349 -1.47628 0.0 0 M V30 29 C -2.49231 -1.89444 0.0 0 M V30 30 C -1.77459 -1.48762 0.0 0 M V30 31 C -1.76805 -0.662645 0.0 0 M V30 32 C -1.06342 -1.90577 0.0 0 M V30 33 C -1.06996 -2.73075 0.0 0 M V30 34 C -0.358784 -3.1489 0.0 0 M V30 35 C 0.358936 -2.74208 0.0 0 M V30 36 C 0.365481 -1.91711 0.0 0 M V30 37 N -0.345696 -1.49895 0.0 0 M V30 38 C 3.21756 2.04324 0.0 0 M V30 39 C 3.23728 -2.08172 0.0 0 M V30 40 F -2.50449 2.76537 0.0 0 M V30 41 F -3.94977 0.299875 0.0 0 M V30 42 F -3.90812 -0.233155 0.0 0 M V30 43 F -2.49886 -2.71941 0.0 0 M V30 44 C 3.21362 2.86823 0.0 0 M V30 45 C 3.934 1.63416 0.0 0 M V30 46 C 3.93005 2.45915 0.0 0 M V30 47 C 3.24122 -2.90671 0.0 0 M V30 48 C 3.94977 -1.66581 0.0 0 M V30 49 C 3.23334 -1.25673 0.0 0 M V30 50 C 1.07052 3.15423 0.0 0 M V30 51 F 1.47828 2.43705 0.0 0 M V30 52 F 1.7877 3.562 0.0 0 M V30 53 F 0.66275 3.87141 0.0 0 M V30 54 C 1.07011 -3.16024 0.0 0 M V30 55 F 0.651958 -3.87141 0.0 0 M V30 56 F 1.78129 -3.57839 0.0 0 M V30 57 F 1.48827 -2.44906 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 50 51 M V30 2 1 50 52 M V30 3 1 50 53 M V30 4 1 11 50 M V30 5 1 54 55 M V30 6 1 54 56 M V30 7 1 54 57 M V30 8 1 35 54 M V30 9 2 2 3 M V30 10 1 3 4 M V30 11 2 4 5 M V30 12 1 5 6 M V30 13 2 6 7 M V30 14 1 7 2 M V30 15 1 6 8 M V30 16 2 8 9 M V30 17 1 9 10 M V30 18 2 10 11 M V30 19 1 11 12 M V30 20 2 12 13 M V30 21 1 13 8 M V30 22 2 14 15 M V30 23 1 15 16 M V30 24 2 16 17 M V30 25 1 17 18 M V30 26 2 18 19 M V30 27 1 19 14 M V30 28 1 18 20 M V30 29 2 20 21 M V30 30 1 21 22 M V30 31 2 22 23 M V30 32 1 23 24 M V30 33 2 24 25 M V30 34 1 25 20 M V30 35 2 26 27 M V30 36 1 27 28 M V30 37 2 28 29 M V30 38 1 29 30 M V30 39 2 30 31 M V30 40 1 31 26 M V30 41 1 30 32 M V30 42 2 32 33 M V30 43 1 33 34 M V30 44 2 34 35 M V30 45 1 35 36 M V30 46 2 36 37 M V30 47 1 37 32 M V30 48 10 17 1 M V30 49 10 21 1 M V30 50 10 37 1 M V30 51 1 31 1 M V30 52 1 14 38 M V30 53 1 24 39 M V30 54 1 7 40 M V30 55 1 3 41 M V30 56 1 27 42 M V30 57 1 29 43 M V30 58 1 38 44 M V30 59 1 38 45 M V30 60 1 38 46 M V30 61 1 39 47 M V30 62 1 39 48 M V30 63 1 39 49 M V30 64 1 5 1 M V30 65 10 9 1 M V30 END BOND M V30 BEGIN SGROUP M V30 1 SUP 1 ATOMS=(4 50 51 52 53) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0- M V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000- M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000- M V30 00) LABEL=CF3 M V30 2 SUP 2 ATOMS=(4 54 55 56 57) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0- M V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000- M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000- M V30 00) LABEL=CF3 M V30 END SGROUP M V30 END CTAB M END

100972 +

-INDIGO-11172415362D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 8 8 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.00985 -6.67507 0.0 0 M V30 2 C 5.74015 -6.67459 0.0 0 M V30 3 C 4.87664 -6.17497 0.0 0 M V30 4 C 5.74015 -7.67553 0.0 0 M V30 5 C 4.00985 -7.68002 0.0 0 M V30 6 C 4.87882 -8.17503 0.0 0 M V30 7 O 4.87725 -5.17497 0.0 0 M V30 8 Cl 4.88268 -9.17503 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 3 1 M V30 2 2 4 2 M V30 3 1 1 5 M V30 4 1 2 3 M V30 5 2 5 6 M V30 6 1 6 4 M V30 7 1 3 7 M V30 8 1 6 8 M V30 END BOND M V30 END CTAB M END +

100982 +

-INDIGO-12072422102D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 40 2 0 0 M V30 BEGIN ATOM M V30 1 C -3.13722 -0.831344 0.0 0 M V30 2 C -2.71343 -1.53918 0.0 0 M V30 3 C -1.88853 -1.52608 0.0 0 M V30 4 N -1.48743 -0.805155 0.0 0 M V30 5 C -1.91121 -0.097321 0.0 0 M V30 6 C -2.73611 -0.110416 0.0 0 M V30 7 C -1.51011 0.623607 0.0 0 M V30 8 C -1.93389 1.33144 0.0 0 M V30 9 C -2.75879 1.31835 0.0 0 M V30 10 C -3.1599 0.597418 0.0 0 M V30 11 N -0.685211 0.636701 0.0 0 M V30 12 C -0.284103 1.35763 0.0 0 M V30 13 C -0.707891 2.06546 0.0 0 M V30 14 C -1.53279 2.05237 0.0 0 M V30 15 C 1.52227 2.09226 0.0 0 M V30 16 C 0.697304 2.09937 0.0 0 M V30 17 C 0.278662 1.38848 0.0 0 M V30 18 N 0.684991 0.670483 0.0 0 M V30 19 C 1.50996 0.663375 0.0 0 M V30 20 C 1.9286 1.37426 0.0 0 M V30 21 C 1.91629 -0.054624 0.0 0 M V30 22 C 2.74126 -0.061733 0.0 0 M V30 23 C 3.1599 0.649157 0.0 0 M V30 24 C 2.75357 1.36716 0.0 0 M V30 25 N 1.49765 -0.765515 0.0 0 M V30 26 C 1.90398 -1.48351 0.0 0 M V30 27 C 2.72895 -1.49062 0.0 0 M V30 28 C 3.14759 -0.779732 0.0 0 M V30 29 Ru 0.008948 -0.207104 0.0 0 M V30 30 C -0.575828 -1.33399 0.0 0 M V30 31 N -0.955826 -2.06627 0.0 0 M V30 32 C 0.462698 -1.33407 0.0 0 M V30 33 N 0.770828 -2.09937 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 3 30 31 M V30 2 1 29 30 M V30 3 3 32 33 M V30 4 1 29 32 M V30 5 2 1 2 M V30 6 1 2 3 M V30 7 2 3 4 M V30 8 1 4 5 M V30 9 2 5 6 M V30 10 1 6 1 M V30 11 1 5 7 M V30 12 2 7 8 M V30 13 1 8 9 M V30 14 2 9 10 M V30 15 1 10 6 M V30 16 1 7 11 M V30 17 2 11 12 M V30 18 1 12 13 M V30 19 2 13 14 M V30 20 1 14 8 M V30 21 2 15 16 M V30 22 1 16 17 M V30 23 2 17 18 M V30 24 1 18 19 M V30 25 2 19 20 M V30 26 1 20 15 M V30 27 1 19 21 M V30 28 2 21 22 M V30 29 1 22 23 M V30 30 2 23 24 M V30 31 1 24 20 M V30 32 1 21 25 M V30 33 2 25 26 M V30 34 1 26 27 M V30 35 2 27 28 M V30 36 1 28 22 M V30 37 10 11 29 M V30 38 10 18 29 M V30 39 10 4 29 M V30 40 10 25 29 M V30 END BOND M V30 BEGIN SGROUP M V30 1 SUP 1 ATOMS=(2 30 31) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000 0.000- M V30 000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LA- M V30 BEL=CN M V30 2 SUP 2 ATOMS=(2 32 33) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000 0.000- M V30 000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LA- M V30 BEL=CN M V30 END SGROUP M V30 END CTAB M END

100983 +

-INDIGO-12072422132D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 40 2 0 0 M V30 BEGIN ATOM M V30 1 C -3.13722 -0.831344 0.0 0 M V30 2 C -2.71343 -1.53918 0.0 0 M V30 3 C -1.88853 -1.52608 0.0 0 M V30 4 N -1.48743 -0.805155 0.0 0 M V30 5 C -1.91121 -0.097321 0.0 0 M V30 6 C -2.73611 -0.110416 0.0 0 M V30 7 C -1.51011 0.623607 0.0 0 M V30 8 C -1.93389 1.33144 0.0 0 M V30 9 C -2.75879 1.31835 0.0 0 M V30 10 C -3.1599 0.597418 0.0 0 M V30 11 N -0.685211 0.636701 0.0 0 M V30 12 C -0.284103 1.35763 0.0 0 M V30 13 C -0.707891 2.06546 0.0 0 M V30 14 C -1.53279 2.05237 0.0 0 M V30 15 C 1.52227 2.09226 0.0 0 M V30 16 C 0.697304 2.09937 0.0 0 M V30 17 C 0.278662 1.38848 0.0 0 M V30 18 N 0.684991 0.670483 0.0 0 M V30 19 C 1.50996 0.663375 0.0 0 M V30 20 C 1.9286 1.37426 0.0 0 M V30 21 C 1.91629 -0.054624 0.0 0 M V30 22 C 2.74126 -0.061733 0.0 0 M V30 23 C 3.1599 0.649157 0.0 0 M V30 24 C 2.75357 1.36716 0.0 0 M V30 25 N 1.49765 -0.765515 0.0 0 M V30 26 C 1.90398 -1.48351 0.0 0 M V30 27 C 2.72895 -1.49062 0.0 0 M V30 28 C 3.14759 -0.779732 0.0 0 M V30 29 Co 0.008948 -0.207104 0.0 0 M V30 30 C -0.575828 -1.33399 0.0 0 M V30 31 N -0.955826 -2.06627 0.0 0 M V30 32 C 0.462698 -1.33407 0.0 0 M V30 33 N 0.770828 -2.09937 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 3 30 31 M V30 2 1 29 30 M V30 3 3 32 33 M V30 4 1 29 32 M V30 5 2 1 2 M V30 6 1 2 3 M V30 7 2 3 4 M V30 8 1 4 5 M V30 9 2 5 6 M V30 10 1 6 1 M V30 11 1 5 7 M V30 12 2 7 8 M V30 13 1 8 9 M V30 14 2 9 10 M V30 15 1 10 6 M V30 16 1 7 11 M V30 17 2 11 12 M V30 18 1 12 13 M V30 19 2 13 14 M V30 20 1 14 8 M V30 21 2 15 16 M V30 22 1 16 17 M V30 23 2 17 18 M V30 24 1 18 19 M V30 25 2 19 20 M V30 26 1 20 15 M V30 27 1 19 21 M V30 28 2 21 22 M V30 29 1 22 23 M V30 30 2 23 24 M V30 31 1 24 20 M V30 32 1 21 25 M V30 33 2 25 26 M V30 34 1 26 27 M V30 35 2 27 28 M V30 36 1 28 22 M V30 37 10 11 29 M V30 38 10 18 29 M V30 39 10 4 29 M V30 40 10 25 29 M V30 END BOND M V30 BEGIN SGROUP M V30 1 SUP 1 ATOMS=(2 30 31) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000 0.000- M V30 000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LA- M V30 BEL=CN M V30 2 SUP 2 ATOMS=(2 32 33) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000 0.000- M V30 000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LA- M V30 BEL=CN M V30 END SGROUP M V30 END CTAB M END

100984 +

-INDIGO-12072422152D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 59 68 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.49166 0.079824 0.0 0 M V30 2 C -4.06787 -0.62801 0.0 0 M V30 3 C -3.24298 -0.614915 0.0 0 M V30 4 N -2.84187 0.106013 0.0 0 M V30 5 C -3.26566 0.813846 0.0 0 M V30 6 C -4.09055 0.800752 0.0 0 M V30 7 C -2.86455 1.53478 0.0 0 M V30 8 C -3.28834 2.24261 0.0 0 M V30 9 C -4.11323 2.22951 0.0 0 M V30 10 C -4.51434 1.50859 0.0 0 M V30 11 N -2.03965 1.54787 0.0 0 M V30 12 C -1.63855 2.2688 0.0 0 M V30 13 C -2.06233 2.97663 0.0 0 M V30 14 C -2.88723 2.96354 0.0 0 M V30 15 C 0.250331 2.98281 0.0 0 M V30 16 C -0.574639 2.98991 0.0 0 M V30 17 C -0.99328 2.27903 0.0 0 M V30 18 N -0.586952 1.56103 0.0 0 M V30 19 C 0.238017 1.55392 0.0 0 M V30 20 C 0.656658 2.26481 0.0 0 M V30 21 C 0.644346 0.835919 0.0 0 M V30 22 C 1.46932 0.828809 0.0 0 M V30 23 C 1.88796 1.5397 0.0 0 M V30 24 C 1.48163 2.2577 0.0 0 M V30 25 N 0.225704 0.125028 0.0 0 M V30 26 C 0.632033 -0.59297 0.0 0 M V30 27 C 1.457 -0.600079 0.0 0 M V30 28 C 1.87564 0.110811 0.0 0 M V30 29 Ru -1.28362 0.415314 0.0 0 CHG=2 M V30 30 C 0.325773 -2.28096 0.0 0 M V30 31 C 0.741449 -1.56833 0.0 0 M V30 32 C 0.332132 -0.852031 0.0 0 M V30 33 N -0.49286 -0.848359 0.0 0 M V30 34 C -0.908535 -1.56099 0.0 0 M V30 35 C -0.499218 -2.27729 0.0 0 M V30 36 C -1.73353 -1.55732 0.0 0 M V30 37 C -2.1492 -2.26994 0.0 0 M V30 38 C -1.73989 -2.98624 0.0 0 M V30 39 C -0.914894 -2.98991 0.0 0 M V30 40 N -2.14284 -0.841017 0.0 0 M V30 41 C -2.96783 -0.837345 0.0 0 M V30 42 C -3.38351 -1.54997 0.0 0 M V30 43 C -2.97419 -2.26627 0.0 0 M V30 44 P 3.56559 0.765939 0.0 0 M V30 45 F 3.35207 -0.030949 0.0 0 M V30 46 F 2.85112 1.17844 0.0 0 M V30 47 F 4.14895 1.3493 0.0 0 M V30 48 F 3.56559 1.59094 0.0 0 CHG=-1 M V30 49 F 4.39059 0.765939 0.0 0 M V30 50 F 2.7687 0.552413 0.0 0 M V30 51 F 4.14895 0.182576 0.0 0 M V30 52 P 3.68934 -1.58531 0.0 0 M V30 53 F 3.47582 -2.3822 0.0 0 M V30 54 F 2.97487 -1.17281 0.0 0 M V30 55 F 4.27271 -1.00195 0.0 0 M V30 56 F 3.68934 -0.760311 0.0 0 CHG=-1 M V30 57 F 4.51434 -1.58531 0.0 0 M V30 58 F 2.89245 -1.79884 0.0 0 M V30 59 F 4.27271 -2.16867 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 2 3 M V30 3 2 3 4 M V30 4 1 4 5 M V30 5 2 5 6 M V30 6 1 6 1 M V30 7 1 5 7 M V30 8 2 7 8 M V30 9 1 8 9 M V30 10 2 9 10 M V30 11 1 10 6 M V30 12 1 7 11 M V30 13 2 11 12 M V30 14 1 12 13 M V30 15 2 13 14 M V30 16 1 14 8 M V30 17 2 15 16 M V30 18 1 16 17 M V30 19 2 17 18 M V30 20 1 18 19 M V30 21 2 19 20 M V30 22 1 20 15 M V30 23 1 19 21 M V30 24 2 21 22 M V30 25 1 22 23 M V30 26 2 23 24 M V30 27 1 24 20 M V30 28 1 21 25 M V30 29 2 25 26 M V30 30 1 26 27 M V30 31 2 27 28 M V30 32 1 28 22 M V30 33 10 11 29 M V30 34 10 18 29 M V30 35 10 4 29 M V30 36 10 25 29 M V30 37 2 30 31 M V30 38 1 31 32 M V30 39 2 32 33 M V30 40 1 33 34 M V30 41 2 34 35 M V30 42 1 35 30 M V30 43 1 34 36 M V30 44 2 36 37 M V30 45 1 37 38 M V30 46 2 38 39 M V30 47 1 39 35 M V30 48 1 36 40 M V30 49 2 40 41 M V30 50 1 41 42 M V30 51 2 42 43 M V30 52 1 43 37 M V30 53 10 40 29 M V30 54 10 33 29 M V30 55 1 44 45 M V30 56 1 44 46 M V30 57 1 44 47 M V30 58 1 44 48 M V30 59 1 44 49 M V30 60 1 44 50 M V30 61 1 44 51 M V30 62 1 52 53 M V30 63 1 52 54 M V30 64 1 52 55 M V30 65 1 52 56 M V30 66 1 52 57 M V30 67 1 52 58 M V30 68 1 52 59 M V30 END BOND M V30 END CTAB M END

100985 +

-INDIGO-01102515312D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 81 88 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.99162 0.5625 0.0 0 M V30 2 C 6.99162 -0.2625 0.0 0 M V30 3 C 4.9125 2.64162 0.0 0 M V30 4 C 4.0875 2.64162 0.0 0 M V30 5 C 4.9125 -2.34162 0.0 0 M V30 6 C 4.0875 -2.34162 0.0 0 M V30 7 C 2.00838 0.5625 0.0 0 M V30 8 C 2.00838 -0.2625 0.0 0 M V30 9 C 5.95206 1.60206 0.0 0 M V30 10 C 5.95206 -1.30206 0.0 0 M V30 11 C 3.04794 1.60206 0.0 0 M V30 12 C 3.04794 -1.30206 0.0 0 M V30 13 C 6.207 0.817439 0.0 0 M V30 14 C 6.207 -0.517439 0.0 0 M V30 15 C 5.16744 1.857 0.0 0 M V30 16 C 5.16744 -1.557 0.0 0 M V30 17 C 3.83256 1.857 0.0 0 M V30 18 C 3.83256 -1.557 0.0 0 M V30 19 C 2.793 0.817439 0.0 0 M V30 20 C 2.793 -0.517439 0.0 0 M V30 21 N 5.72208 0.15 0.0 0 M V30 22 N 4.5 1.37208 0.0 0 M V30 23 N 4.5 -1.07208 0.0 0 M V30 24 N 3.27792 0.15 0.0 0 M V30 25 Co 4.5002 0.148295 0.0 0 M V30 26 C 2.46458 2.18542 0.0 0 M V30 27 C 6.53542 2.18542 0.0 0 M V30 28 C 2.6781 2.98231 0.0 0 M V30 29 C 2.09474 3.56567 0.0 0 M V30 30 N 1.29785 3.35215 0.0 0 CHG=1 M V30 31 C 1.08432 2.55526 0.0 0 M V30 32 C 1.66769 1.9719 0.0 0 M V30 33 C 7.33231 1.9719 0.0 0 M V30 34 C 7.91568 2.55526 0.0 0 M V30 35 N 7.70215 3.35215 0.0 0 CHG=1 M V30 36 C 6.90526 3.56567 0.0 0 M V30 37 C 6.3219 2.98231 0.0 0 M V30 38 C 6.53542 -1.88542 0.0 0 M V30 39 C 2.46458 -1.88542 0.0 0 M V30 40 C 1.66769 -1.6719 0.0 0 M V30 41 C 1.08432 -2.25526 0.0 0 M V30 42 N 1.29785 -3.05215 0.0 0 CHG=1 M V30 43 C 2.09474 -3.26567 0.0 0 M V30 44 C 2.6781 -2.68231 0.0 0 M V30 45 C 6.3219 -2.68231 0.0 0 M V30 46 C 6.90526 -3.26567 0.0 0 M V30 47 N 7.70215 -3.05215 0.0 0 CHG=1 M V30 48 C 7.91568 -2.25526 0.0 0 M V30 49 C 7.33231 -1.6719 0.0 0 M V30 50 C 0.71449 -3.63551 0.0 0 M V30 51 C 8.28551 -3.63551 0.0 0 M V30 52 C 8.28551 3.93551 0.0 0 M V30 53 C 0.71449 3.93551 0.0 0 M V30 54 P 9.3 1.0 0.0 0 CHG=-1 M V30 55 F 9.3 2.0 0.0 0 M V30 56 F 10.0071 1.70711 0.0 0 M V30 57 F 10.2659 0.741181 0.0 0 M V30 58 F 9.3 0.0 0.0 0 M V30 59 F 8.43397 0.5 0.0 0 M V30 60 F 8.43397 1.5 0.0 0 M V30 61 P 10.725 3.425 0.0 0 CHG=-1 M V30 62 F 10.725 4.425 0.0 0 M V30 63 F 11.4322 4.13211 0.0 0 M V30 64 F 11.691 3.16618 0.0 0 M V30 65 F 10.725 2.425 0.0 0 M V30 66 F 9.85902 2.925 0.0 0 M V30 67 F 9.85902 3.925 0.0 0 M V30 68 P 0.10005 0.6 0.0 0 CHG=-1 M V30 69 F 0.10005 1.6 0.0 0 M V30 70 F 0.807157 1.30711 0.0 0 M V30 71 F 1.06598 0.341181 0.0 0 M V30 72 F 0.10005 -0.4 0.0 0 M V30 73 F -0.765976 0.1 0.0 0 M V30 74 F -0.765976 1.1 0.0 0 M V30 75 P -1.44995 2.925 0.0 0 CHG=-1 M V30 76 F -1.44995 3.925 0.0 0 M V30 77 F -0.742843 3.63211 0.0 0 M V30 78 F -0.484024 2.66618 0.0 0 M V30 79 F -1.44995 1.925 0.0 0 M V30 80 F -2.31598 2.425 0.0 0 M V30 81 F -2.31598 3.425 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 2 1 M V30 2 1 4 3 M V30 3 2 6 5 M V30 4 2 8 7 M V30 5 1 13 1 M V30 6 2 13 9 M V30 7 1 14 2 M V30 8 2 15 3 M V30 9 1 15 9 M V30 10 1 16 5 M V30 11 2 16 10 M V30 12 2 17 4 M V30 13 1 17 11 M V30 14 1 18 6 M V30 15 2 18 12 M V30 16 1 19 7 M V30 17 2 19 11 M V30 18 1 20 8 M V30 19 1 20 12 M V30 20 1 21 13 M V30 21 2 21 14 M V30 22 1 22 15 M V30 23 1 22 17 M V30 24 1 23 18 M V30 25 1 24 19 M V30 26 2 24 20 M V30 27 1 24 25 M V30 28 1 21 25 M V30 29 1 22 25 M V30 30 1 23 25 M V30 31 1 11 26 M V30 32 1 9 27 M V30 33 2 26 28 M V30 34 1 28 29 M V30 35 2 29 30 M V30 36 1 30 31 M V30 37 2 31 32 M V30 38 1 32 26 M V30 39 2 27 33 M V30 40 1 33 34 M V30 41 2 34 35 M V30 42 1 35 36 M V30 43 2 36 37 M V30 44 1 37 27 M V30 45 1 10 38 M V30 46 1 12 39 M V30 47 2 39 40 M V30 48 1 40 41 M V30 49 2 41 42 M V30 50 1 42 43 M V30 51 2 43 44 M V30 52 1 44 39 M V30 53 2 38 45 M V30 54 1 45 46 M V30 55 2 46 47 M V30 56 1 47 48 M V30 57 2 48 49 M V30 58 1 49 38 M V30 59 1 42 50 M V30 60 1 47 51 M V30 61 1 35 52 M V30 62 1 30 53 M V30 63 1 23 16 M V30 64 1 14 10 M V30 65 1 54 55 M V30 66 1 54 56 M V30 67 1 54 57 M V30 68 1 54 58 M V30 69 1 54 59 M V30 70 1 54 60 M V30 71 1 61 62 M V30 72 1 61 63 M V30 73 1 61 64 M V30 74 1 61 65 M V30 75 1 61 66 M V30 76 1 61 67 M V30 77 1 68 69 M V30 78 1 68 70 M V30 79 1 68 71 M V30 80 1 68 72 M V30 81 1 68 73 M V30 82 1 68 74 M V30 83 1 75 76 M V30 84 1 75 77 M V30 85 1 75 78 M V30 86 1 75 79 M V30 87 1 75 80 M V30 88 1 75 81 M V30 END BOND M V30 END CTAB M END

100986 +

-INDIGO-12112414562D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 65 76 4 0 0 M V30 BEGIN ATOM M V30 1 C 2.49162 0.412499 0.0 0 M V30 2 C 2.49162 -0.412501 0.0 0 M V30 3 C 0.4125 2.49162 0.0 0 M V30 4 C -0.4125 2.49162 0.0 0 M V30 5 C 0.4125 -2.49162 0.0 0 M V30 6 C -0.4125 -2.49162 0.0 0 M V30 7 C -2.49162 0.412499 0.0 0 M V30 8 C -2.49162 -0.412501 0.0 0 M V30 9 C 1.45206 1.45206 0.0 0 M V30 10 C 1.45206 -1.45206 0.0 0 M V30 11 C -1.45206 1.45206 0.0 0 M V30 12 C -1.45206 -1.45206 0.0 0 M V30 13 C 1.707 0.667439 0.0 0 M V30 14 C 1.707 -0.66744 0.0 0 M V30 15 C 0.667439 1.707 0.0 0 M V30 16 C 0.667439 -1.707 0.0 0 M V30 17 C -0.667438 1.707 0.0 0 M V30 18 C -0.667438 -1.707 0.0 0 M V30 19 C -1.707 0.667439 0.0 0 M V30 20 C -1.707 -0.66744 0.0 0 M V30 21 N 1.22208 0.0 0.0 0 M V30 22 N 0.0 1.22208 0.0 0 M V30 23 N 0.0 -1.22208 0.0 0 M V30 24 N -1.22208 0.0 0.0 0 M V30 25 Co 0.000201 -0.001705 0.0 0 M V30 26 C -2.03542 2.03542 0.0 0 M V30 27 C 2.03542 2.03542 0.0 0 M V30 28 C -1.8219 2.83231 0.0 0 M V30 29 C -2.40526 3.41567 0.0 0 M V30 30 C -3.20215 3.20215 0.0 0 M V30 31 C -3.41567 2.40526 0.0 0 M V30 32 C -2.83231 1.8219 0.0 0 M V30 33 C 2.83231 1.8219 0.0 0 M V30 34 C 3.41568 2.40526 0.0 0 M V30 35 C 3.20215 3.20215 0.0 0 M V30 36 C 2.40526 3.41567 0.0 0 M V30 37 C 1.8219 2.83231 0.0 0 M V30 38 C 2.03542 -2.03542 0.0 0 M V30 39 C -2.03542 -2.03542 0.0 0 M V30 40 C -2.83231 -1.8219 0.0 0 M V30 41 C -3.41567 -2.40526 0.0 0 M V30 42 C -3.20215 -3.20215 0.0 0 M V30 43 C -2.40526 -3.41568 0.0 0 M V30 44 C -1.8219 -2.83231 0.0 0 M V30 45 C 1.8219 -2.83231 0.0 0 M V30 46 C 2.40526 -3.41568 0.0 0 M V30 47 C 3.20215 -3.20215 0.0 0 M V30 48 C 3.41568 -2.40526 0.0 0 M V30 49 C 2.83231 -1.8219 0.0 0 M V30 50 S -3.78551 -3.78551 0.0 0 M V30 51 O -3.20456 -4.36647 0.0 0 M V30 52 O -4.36647 -3.20456 0.0 0 M V30 53 O -4.36647 -4.36647 0.0 0 CHG=-1 M V30 54 S 3.78551 -3.78551 0.0 0 M V30 55 O 4.36647 -3.20456 0.0 0 M V30 56 O 3.20456 -4.36647 0.0 0 M V30 57 O 4.36647 -4.36647 0.0 0 CHG=-1 M V30 58 S 3.78551 3.78551 0.0 0 M V30 59 O 3.20456 4.36647 0.0 0 M V30 60 O 4.36647 3.20456 0.0 0 M V30 61 O 4.36647 4.36647 0.0 0 CHG=-1 M V30 62 S -3.78551 3.78551 0.0 0 M V30 63 O -4.36647 3.20456 0.0 0 M V30 64 O -3.20456 4.36647 0.0 0 M V30 65 O -4.36647 4.36647 0.0 0 CHG=-1 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 50 51 M V30 2 2 50 52 M V30 3 1 50 53 M V30 4 1 42 50 M V30 5 2 54 55 M V30 6 2 54 56 M V30 7 1 54 57 M V30 8 1 47 54 M V30 9 2 58 59 M V30 10 2 58 60 M V30 11 1 58 61 M V30 12 1 35 58 M V30 13 2 62 63 M V30 14 2 62 64 M V30 15 1 62 65 M V30 16 1 30 62 M V30 17 2 2 1 M V30 18 1 4 3 M V30 19 2 6 5 M V30 20 2 8 7 M V30 21 1 13 1 M V30 22 2 13 9 M V30 23 1 14 2 M V30 24 2 14 10 M V30 25 2 15 3 M V30 26 1 15 9 M V30 27 1 16 5 M V30 28 1 16 10 M V30 29 2 17 4 M V30 30 1 17 11 M V30 31 1 18 6 M V30 32 2 18 12 M V30 33 1 19 7 M V30 34 2 19 11 M V30 35 1 20 8 M V30 36 1 20 12 M V30 37 1 21 13 M V30 38 1 21 14 M V30 39 1 22 15 M V30 40 1 22 17 M V30 41 2 23 16 M V30 42 1 23 18 M V30 43 1 24 19 M V30 44 2 24 20 M V30 45 1 24 25 M V30 46 1 21 25 M V30 47 1 22 25 M V30 48 1 23 25 M V30 49 1 11 26 M V30 50 1 9 27 M V30 51 2 26 28 M V30 52 1 28 29 M V30 53 2 29 30 M V30 54 1 30 31 M V30 55 2 31 32 M V30 56 1 32 26 M V30 57 2 27 33 M V30 58 1 33 34 M V30 59 2 34 35 M V30 60 1 35 36 M V30 61 2 36 37 M V30 62 1 37 27 M V30 63 1 10 38 M V30 64 1 12 39 M V30 65 2 39 40 M V30 66 1 40 41 M V30 67 2 41 42 M V30 68 1 42 43 M V30 69 2 43 44 M V30 70 1 44 39 M V30 71 2 38 45 M V30 72 1 45 46 M V30 73 2 46 47 M V30 74 1 47 48 M V30 75 2 48 49 M V30 76 1 49 38 M V30 END BOND M V30 BEGIN SGROUP M V30 1 SUP 1 ATOMS=(4 50 51 52 53) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0- M V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000- M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000- M V30 00) LABEL="SO3-" M V30 2 SUP 2 ATOMS=(4 54 55 56 57) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0- M V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000- M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000- M V30 00) LABEL="SO3-" M V30 3 SUP 3 ATOMS=(4 58 59 60 61) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0- M V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000- M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000- M V30 00) LABEL="SO3-" M V30 4 SUP 4 ATOMS=(4 62 63 64 65) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0- M V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000- M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000- M V30 00) LABEL="SO3-" M V30 END SGROUP M V30 END CTAB M END

100987 +

-INDIGO-01102515402D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 96 104 6 0 0 M V30 BEGIN ATOM M V30 1 C -2.56114 1.6625 0.0 0 M V30 2 C -2.56114 0.8345 0.0 0 M V30 3 C -1.84469 0.4205 0.0 0 M V30 4 N -1.12754 0.8345 0.0 0 M V30 5 C -1.12754 1.6625 0.0 0 M V30 6 C -1.84469 2.07581 0.0 0 M V30 7 C -3.27829 0.4205 0.0 0 M V30 8 C -3.27829 -0.407499 0.0 0 M V30 9 C -2.56114 -0.821498 0.0 0 M V30 10 C -1.84469 -0.407499 0.0 0 M V30 11 C -2.56114 -1.6495 0.0 0 M V30 12 C -1.84469 -2.0635 0.0 0 M V30 13 C -1.12754 -1.6495 0.0 0 M V30 14 N -1.12754 -0.821498 0.0 0 M V30 15 C -0.410401 2.07581 0.0 0 M V30 16 C -0.410401 -2.0635 0.0 0 M V30 17 Cu 1.45104 -0.076391 0.0 0 CHG=1 M V30 18 C 6.5811 0.015442 0.0 0 M V30 19 C 6.1671 0.458868 0.0 0 M V30 20 C 5.3391 0.458868 0.0 0 M V30 21 O 4.9251 0.015442 0.0 0 M V30 22 C 5.3391 -0.427296 0.0 0 M V30 23 C 6.1671 -0.427296 0.0 0 M V30 24 C 6.5811 0.902292 0.0 0 M V30 25 C 6.1671 1.34503 0.0 0 M V30 26 C 5.3391 1.34503 0.0 0 M V30 27 C 4.9251 0.902292 0.0 0 M V30 28 C 4.9251 -0.870721 0.0 0 M V30 29 C 5.3391 -1.31346 0.0 0 M V30 30 C 6.1671 -1.31346 0.0 0 M V30 31 C 6.5811 -0.870721 0.0 0 M V30 32 C 7.16617 -0.345865 0.0 0 M V30 33 C 7.29824 0.27137 0.0 0 M V30 34 P 4.0971 0.902292 0.0 0 M V30 35 P 4.0971 -0.870721 0.0 0 M V30 36 C -3.27829 2.07581 0.0 0 M V30 37 C -3.27829 2.90039 0.0 0 M V30 38 C -3.99269 3.31302 0.0 0 M V30 39 C -4.70641 2.90039 0.0 0 M V30 40 C -4.70641 2.07581 0.0 0 M V30 41 C -3.99269 1.66387 0.0 0 M V30 42 C -3.27829 -2.0635 0.0 0 M V30 43 C -3.99269 -1.65155 0.0 0 M V30 44 C -4.70641 -2.0635 0.0 0 M V30 45 C -4.70641 -2.88807 0.0 0 M V30 46 C -3.99269 -3.3007 0.0 0 M V30 47 C -3.27829 -2.88807 0.0 0 M V30 48 C 3.51134 1.48737 0.0 0 M V30 49 C 3.72484 2.28389 0.0 0 M V30 50 C 3.14182 2.86691 0.0 0 M V30 51 C 2.3453 2.65341 0.0 0 M V30 52 C 2.1318 1.85689 0.0 0 M V30 53 C 2.71482 1.27387 0.0 0 M V30 54 C 4.5111 1.61944 0.0 0 M V30 55 C 5.33568 1.61944 0.0 0 M V30 56 C 5.74762 2.33315 0.0 0 M V30 57 C 5.33568 3.04756 0.0 0 M V30 58 C 4.5111 3.04756 0.0 0 M V30 59 C 4.09847 2.33315 0.0 0 M V30 60 C 3.51134 -1.45579 0.0 0 M V30 61 C 2.71482 -1.24229 0.0 0 M V30 62 C 2.1318 -1.826 0.0 0 M V30 63 C 2.3453 -2.62183 0.0 0 M V30 64 C 3.14182 -2.83534 0.0 0 M V30 65 C 3.72484 -2.25232 0.0 0 M V30 66 C 4.31128 -1.67066 0.0 0 M V30 67 C 3.72826 -2.25368 0.0 0 M V30 68 C 3.94176 -3.05021 0.0 0 M V30 69 C 4.73829 -3.26302 0.0 0 M V30 70 C 5.32131 -2.68 0.0 0 M V30 71 C 5.10781 -1.88348 0.0 0 M V30 72 S 6.75046 1.92839 0.0 0 M V30 73 O 6.16951 2.50935 0.0 0 M V30 74 O 7.33141 1.34744 0.0 0 M V30 75 O 7.33141 2.50935 0.0 0 CHG=-1 M V30 76 S 6.75046 -1.89682 0.0 0 M V30 77 O 7.33141 -1.31587 0.0 0 M V30 78 O 6.16951 -2.47778 0.0 0 M V30 79 O 7.33141 -2.47778 0.0 0 CHG=-1 M V30 80 S -3.99275 0.833017 0.0 0 M V30 81 O -4.40356 0.121507 0.0 0 M V30 82 O -3.58194 1.54453 0.0 0 M V30 83 O -4.70426 1.24383 0.0 0 CHG=-1 M V30 84 S -3.99275 -0.820015 0.0 0 M V30 85 O -3.58194 -1.53153 0.0 0 M V30 86 O -4.40356 -0.108505 0.0 0 M V30 87 O -4.70426 -1.23083 0.0 0 CHG=-1 M V30 88 B 1.21699 -3.525 0.0 0 CHG=-1 M V30 89 F 2.08301 -3.025 0.0 0 M V30 90 F 1.21699 -2.525 0.0 0 M V30 91 F 0.251061 -3.78382 0.0 0 M V30 92 F 1.92409 -4.23211 0.0 0 M V30 93 Na 8.1 2.5 0.0 0 CHG=1 M V30 94 Na 7.875 -1.975 0.0 0 CHG=1 M V30 95 Na -4.625 -1.75 0.0 0 CHG=1 M V30 96 Na -4.5 1.925 0.0 0 CHG=1 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 40 41 M V30 2 1 39 40 M V30 3 2 38 39 M V30 4 1 37 38 M V30 5 2 36 37 M V30 6 1 36 41 M V30 7 1 1 36 M V30 8 2 46 47 M V30 9 1 45 46 M V30 10 2 44 45 M V30 11 1 43 44 M V30 12 2 42 43 M V30 13 1 42 47 M V30 14 1 11 42 M V30 15 2 52 53 M V30 16 1 51 52 M V30 17 2 50 51 M V30 18 1 49 50 M V30 19 2 48 49 M V30 20 1 48 53 M V30 21 1 34 48 M V30 22 2 58 59 M V30 23 1 57 58 M V30 24 2 56 57 M V30 25 1 55 56 M V30 26 2 54 55 M V30 27 1 54 59 M V30 28 1 34 54 M V30 29 2 64 65 M V30 30 1 63 64 M V30 31 2 62 63 M V30 32 1 61 62 M V30 33 2 60 61 M V30 34 1 60 65 M V30 35 1 35 60 M V30 36 2 70 71 M V30 37 1 69 70 M V30 38 2 68 69 M V30 39 1 67 68 M V30 40 2 66 67 M V30 41 1 66 71 M V30 42 1 35 66 M V30 43 2 72 73 M V30 44 2 72 74 M V30 45 1 72 75 M V30 46 1 25 72 M V30 47 2 76 77 M V30 48 2 76 78 M V30 49 1 76 79 M V30 50 1 30 76 M V30 51 2 80 81 M V30 52 2 80 82 M V30 53 1 80 83 M V30 54 1 7 80 M V30 55 2 84 85 M V30 56 2 84 86 M V30 57 1 84 87 M V30 58 1 8 84 M V30 59 2 1 2 M V30 60 1 2 3 M V30 61 2 3 4 M V30 62 1 4 5 M V30 63 2 5 6 M V30 64 1 6 1 M V30 65 1 2 7 M V30 66 2 7 8 M V30 67 1 8 9 M V30 68 2 9 10 M V30 69 1 10 3 M V30 70 1 9 11 M V30 71 2 11 12 M V30 72 1 12 13 M V30 73 2 13 14 M V30 74 1 14 10 M V30 75 1 5 15 M V30 76 1 13 16 M V30 77 1 18 19 M V30 78 1 19 20 M V30 79 1 20 21 M V30 80 1 21 22 M V30 81 1 22 23 M V30 82 1 23 18 M V30 83 2 19 24 M V30 84 1 24 25 M V30 85 2 25 26 M V30 86 1 26 27 M V30 87 2 27 20 M V30 88 2 22 28 M V30 89 1 28 29 M V30 90 2 29 30 M V30 91 1 30 31 M V30 92 2 31 23 M V30 93 1 18 32 M V30 94 1 18 33 M V30 95 1 27 34 M V30 96 1 28 35 M V30 97 8 34 17 M V30 98 8 35 17 M V30 99 8 4 17 M V30 100 8 14 17 M V30 101 1 88 89 M V30 102 1 88 90 M V30 103 1 88 91 M V30 104 1 88 92 M V30 END BOND M V30 BEGIN SGROUP M V30 1 SUP 1 ATOMS=(6 36 37 38 39 40 41) BRKXYZ=(9 0.000000 0.000000 0.0000- M V30 00 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.- M V30 000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000) LABEL=Ph M V30 2 SUP 2 ATOMS=(6 42 43 44 45 46 47) BRKXYZ=(9 0.000000 0.000000 0.0000- M V30 00 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.- M V30 000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000) LABEL=Ph M V30 3 SUP 3 ATOMS=(6 48 49 50 51 52 53) BRKXYZ=(9 0.000000 0.000000 0.0000- M V30 00 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.- M V30 000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000) LABEL=Ph M V30 4 SUP 4 ATOMS=(6 54 55 56 57 58 59) BRKXYZ=(9 0.000000 0.000000 0.0000- M V30 00 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.- M V30 000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000) LABEL=Ph M V30 5 SUP 5 ATOMS=(6 60 61 62 63 64 65) BRKXYZ=(9 0.000000 0.000000 0.0000- M V30 00 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.- M V30 000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000) LABEL=Ph M V30 6 SUP 6 ATOMS=(6 66 67 68 69 70 71) BRKXYZ=(9 0.000000 0.000000 0.0000- M V30 00 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.- M V30 000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000) LABEL=Ph M V30 END SGROUP M V30 END CTAB M END

100990 +

-INDIGO-12122410452D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 21 26 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.07786 -0.497932 0.0 0 M V30 2 C -2.07786 -1.32293 0.0 0 M V30 3 C -1.36339 -1.73543 0.0 0 M V30 4 C -0.648917 -1.32293 0.0 0 M V30 5 N -0.648917 -0.497932 0.0 0 M V30 6 C -1.36339 -0.085432 0.0 0 M V30 7 C -1.36339 0.739568 0.0 0 M V30 8 C 0.065554 -1.73543 0.0 0 M V30 9 S -0.648917 1.15207 0.0 0 M V30 10 S 0.780025 -1.32293 0.0 0 M V30 11 C 1.36339 -0.739568 0.0 0 M V30 12 C 1.36339 0.085432 0.0 0 M V30 13 C 2.07786 0.497932 0.0 0 M V30 14 C 2.07786 1.32293 0.0 0 M V30 15 C 1.36339 1.73543 0.0 0 M V30 16 C 0.648917 1.32293 0.0 0 M V30 17 N 0.648917 0.497932 0.0 0 M V30 18 C 0.065554 1.56457 0.0 0 M V30 19 Ni 0.072112 -0.019432 0.0 0 M V30 20 Cl -0.752888 0.327068 0.0 0 M V30 21 Cl 0.897112 -0.316431 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 2 3 M V30 3 2 3 4 M V30 4 1 4 5 M V30 5 2 5 6 M V30 6 1 6 1 M V30 7 1 6 7 M V30 8 1 4 8 M V30 9 1 7 9 M V30 10 1 8 10 M V30 11 1 10 11 M V30 12 1 11 12 M V30 13 2 12 13 M V30 14 1 13 14 M V30 15 2 14 15 M V30 16 1 15 16 M V30 17 2 16 17 M V30 18 1 17 12 M V30 19 1 9 18 M V30 20 1 18 16 M V30 21 10 5 19 M V30 22 10 17 19 M V30 23 10 9 19 M V30 24 10 19 10 M V30 25 1 20 19 M V30 26 1 19 21 M V30 END BOND M V30 END CTAB M END +

100991 +

-INDIGO-12162417082D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 78 90 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.79376 2.14341 0.0 0 M V30 2 C -4.20626 1.42894 0.0 0 M V30 3 C -3.79376 0.714471 0.0 0 M V30 4 C -2.96876 0.714471 0.0 0 M V30 5 C -2.55626 1.42894 0.0 0 M V30 6 C -2.96876 2.14341 0.0 0 M V30 7 C -4.20626 0.0 0.0 0 M V30 8 C -3.79376 -0.714471 0.0 0 M V30 9 C -2.96876 -0.714471 0.0 0 M V30 10 O -2.55626 0.0 0.0 0 M V30 11 C -4.20626 -1.42894 0.0 0 M V30 12 C -3.79376 -2.14341 0.0 0 M V30 13 C -2.96876 -2.14341 0.0 0 M V30 14 C -2.55626 -1.42894 0.0 0 M V30 15 C -4.78962 0.583363 0.0 0 M V30 16 C -4.78962 -0.583363 0.0 0 M V30 17 Cu 0.68774 -0.185058 0.0 0 CHG=1 M V30 18 C 2.74227 1.50444 0.0 0 M V30 19 N 2.74227 0.679442 0.0 0 M V30 20 C 3.45674 0.266942 0.0 0 M V30 21 C 4.17121 0.679442 0.0 0 M V30 22 C 4.17121 1.50444 0.0 0 M V30 23 C 3.45674 1.91694 0.0 0 M V30 24 C 3.45674 -0.558058 0.0 0 M V30 25 C 4.17121 -0.970558 0.0 0 M V30 26 C 4.88568 -0.558058 0.0 0 M V30 27 C 4.88568 0.266942 0.0 0 M V30 28 N 2.74227 -0.970558 0.0 0 M V30 29 C 2.74227 -1.79556 0.0 0 M V30 30 C 3.45674 -2.20806 0.0 0 M V30 31 C 4.17121 -1.79556 0.0 0 M V30 32 C 4.88568 1.91694 0.0 0 M V30 33 C 4.88568 -2.20806 0.0 0 M V30 34 C 5.60015 1.50444 0.0 0 M V30 35 C 6.31462 1.91694 0.0 0 M V30 36 C 6.31462 2.74194 0.0 0 M V30 37 C 5.60015 3.15444 0.0 0 M V30 38 C 4.88568 2.74194 0.0 0 M V30 39 C 4.88568 -3.03306 0.0 0 M V30 40 C 5.60015 -3.44556 0.0 0 M V30 41 C 6.31462 -3.03306 0.0 0 M V30 42 C 6.31462 -2.20806 0.0 0 M V30 43 C 5.60015 -1.79556 0.0 0 M V30 44 C 2.0278 1.91694 0.0 0 M V30 45 C 2.0278 -2.20806 0.0 0 M V30 46 P -1.55626 1.42894 0.0 0 M V30 47 P -1.55626 -1.42894 0.0 0 M V30 48 C -1.81508 -2.39487 0.0 0 M V30 49 C -1.36565 -4.06578 0.0 0 M V30 50 C -1.1072 -3.10221 0.0 0 M V30 51 C -2.33232 -4.3255 0.0 0 M V30 52 C -2.78561 -2.65562 0.0 0 M V30 53 C -3.0382 -3.62327 0.0 0 M V30 54 C -0.690235 -1.92894 0.0 0 M V30 55 C 1.04007 -1.9273 0.0 0 M V30 56 C 0.176218 -1.42825 0.0 0 M V30 57 C 1.04074 -2.92824 0.0 0 M V30 58 C -0.689561 -2.93389 0.0 0 M V30 59 C 0.179743 -3.42832 0.0 0 M V30 60 C -1.81508 2.39487 0.0 0 M V30 61 C -3.03975 3.61721 0.0 0 M V30 62 C -2.78179 2.6535 0.0 0 M V30 63 C -2.33245 4.32546 0.0 0 M V30 64 C -1.10495 3.10595 0.0 0 M V30 65 C -1.37003 4.07025 0.0 0 M V30 66 C -0.690235 1.92894 0.0 0 M V30 67 C 0.173491 3.42825 0.0 0 M V30 68 C -0.690617 2.92966 0.0 0 M V30 69 C 1.04067 2.92836 0.0 0 M V30 70 C 0.18041 1.42705 0.0 0 M V30 71 C 1.04325 1.93268 0.0 0 M V30 72 P 7.55 0.2 0.0 0 CHG=-1 M V30 73 F 8.08382 1.01593 0.0 0 M V30 74 F 8.51593 -0.058819 0.0 0 M V30 75 F 7.80882 -0.765926 0.0 0 M V30 76 F 6.84289 -0.507107 0.0 0 M V30 77 F 6.55 0.2 0.0 0 M V30 78 F 7.05 1.06603 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 2 3 M V30 3 2 3 4 M V30 4 1 4 5 M V30 5 2 5 6 M V30 6 1 6 1 M V30 7 1 3 7 M V30 8 2 8 9 M V30 9 1 10 4 M V30 10 1 8 11 M V30 11 2 11 12 M V30 12 1 12 13 M V30 13 2 13 14 M V30 14 1 14 9 M V30 15 1 7 8 M V30 16 1 10 9 M V30 17 1 7 15 M V30 18 1 7 16 M V30 19 2 18 19 M V30 20 1 19 20 M V30 21 2 20 21 M V30 22 1 21 22 M V30 23 2 22 23 M V30 24 1 23 18 M V30 25 1 20 24 M V30 26 2 24 25 M V30 27 1 25 26 M V30 28 2 26 27 M V30 29 1 27 21 M V30 30 1 24 28 M V30 31 2 28 29 M V30 32 1 29 30 M V30 33 2 30 31 M V30 34 1 31 25 M V30 35 1 22 32 M V30 36 1 31 33 M V30 37 2 32 34 M V30 38 1 34 35 M V30 39 2 35 36 M V30 40 1 36 37 M V30 41 2 37 38 M V30 42 1 38 32 M V30 43 2 33 39 M V30 44 1 39 40 M V30 45 2 40 41 M V30 46 1 41 42 M V30 47 2 42 43 M V30 48 1 43 33 M V30 49 1 18 44 M V30 50 1 29 45 M V30 51 8 17 19 M V30 52 8 17 28 M V30 53 1 5 46 M V30 54 1 14 47 M V30 55 1 47 48 M V30 56 2 50 48 M V30 57 2 51 49 M V30 58 1 48 52 M V30 59 1 49 50 M V30 60 2 52 53 M V30 61 1 53 51 M V30 62 1 47 54 M V30 63 2 56 54 M V30 64 2 57 55 M V30 65 1 54 58 M V30 66 1 55 56 M V30 67 2 58 59 M V30 68 1 59 57 M V30 69 1 46 60 M V30 70 2 62 60 M V30 71 2 63 61 M V30 72 1 60 64 M V30 73 1 61 62 M V30 74 2 64 65 M V30 75 1 65 63 M V30 76 1 46 66 M V30 77 2 68 66 M V30 78 2 69 67 M V30 79 1 66 70 M V30 80 1 67 68 M V30 81 2 70 71 M V30 82 1 71 69 M V30 83 8 46 17 M V30 84 8 47 17 M V30 85 1 72 73 M V30 86 1 72 74 M V30 87 1 72 75 M V30 88 1 72 76 M V30 89 1 72 77 M V30 90 1 72 78 M V30 END BOND M V30 END CTAB M END

100992 +

-INDIGO-12122411272D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 62 70 5 0 0 M V30 BEGIN ATOM M V30 1 C -0.714471 0.4125 0.0 0 M V30 2 C -0.714471 -0.4125 0.0 0 M V30 3 C 0.0 -0.825 0.0 0 M V30 4 C 0.714471 -0.4125 0.0 0 M V30 5 C 0.714471 0.4125 0.0 0 M V30 6 C 0.0 0.825 0.0 0 M V30 7 C -1.42894 0.825 0.0 0 M V30 8 N -2.14341 1.2375 0.0 0 M V30 9 C 1.42894 0.825 0.0 0 M V30 10 N 2.14341 1.2375 0.0 0 M V30 11 N 0.05 2.925 0.0 0 M V30 12 C 0.764471 3.3375 0.0 0 M V30 13 C 1.47894 2.925 0.0 0 M V30 14 C 2.19341 3.3375 0.0 0 M V30 15 C 2.19341 4.1625 0.0 0 M V30 16 C 1.47894 4.575 0.0 0 M V30 17 C 0.764471 4.1625 0.0 0 M V30 18 C -0.664471 3.3375 0.0 0 M V30 19 C -0.664471 4.1625 0.0 0 M V30 20 C -1.37894 4.575 0.0 0 M V30 21 C -2.09341 4.1625 0.0 0 M V30 22 C -2.09341 3.3375 0.0 0 M V30 23 C -1.37894 2.925 0.0 0 M V30 24 N -3.20394 -1.95 0.0 0 M V30 25 C -3.91841 -1.5375 0.0 0 M V30 26 C -3.91841 -0.7125 0.0 0 M V30 27 C -4.63288 -0.3 0.0 0 M V30 28 C -5.34736 -0.7125 0.0 0 M V30 29 C -5.34736 -1.5375 0.0 0 M V30 30 C -4.63288 -1.95 0.0 0 M V30 31 C -3.20394 -2.775 0.0 0 M V30 32 C -3.91841 -3.1875 0.0 0 M V30 33 C -3.91841 -4.0125 0.0 0 M V30 34 C -3.20394 -4.425 0.0 0 M V30 35 C -2.48947 -4.0125 0.0 0 M V30 36 C -2.48947 -3.1875 0.0 0 M V30 37 N 0.025 -3.8 0.0 0 M V30 38 C -1.40394 -3.8 0.0 0 M V30 39 C -2.11841 -5.0375 0.0 0 M V30 40 C -1.40394 -5.45 0.0 0 M V30 41 C -0.689471 -5.0375 0.0 0 M V30 42 C 0.739471 -4.2125 0.0 0 M V30 43 C 0.739471 -5.0375 0.0 0 M V30 44 C 1.45394 -5.45 0.0 0 M V30 45 C 2.16841 -4.2125 0.0 0 M V30 46 C 1.45394 -3.8 0.0 0 M V30 47 N 3.52894 -1.825 0.0 0 M V30 48 C 3.52894 -2.65 0.0 0 M V30 49 C 2.81447 -3.8875 0.0 0 M V30 50 C 3.52894 -4.3 0.0 0 M V30 51 C 4.24341 -3.8875 0.0 0 M V30 52 C 4.24341 -3.0625 0.0 0 M V30 53 C 4.24341 -1.4125 0.0 0 M V30 54 C 4.95788 -1.825 0.0 0 M V30 55 C 5.67236 -1.4125 0.0 0 M V30 56 C 5.67236 -0.5875 0.0 0 M V30 57 C 4.95788 -0.175 0.0 0 M V30 58 C 4.24341 -0.5875 0.0 0 M V30 59 C 2.16841 -5.0375 0.0 0 M V30 60 C -2.11841 -4.2125 0.0 0 M V30 61 C -0.689471 -4.2125 0.0 0 M V30 62 C 2.81447 -3.0625 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 3 7 8 M V30 2 1 1 7 M V30 3 3 9 10 M V30 4 1 5 9 M V30 5 2 22 23 M V30 6 1 21 22 M V30 7 2 20 21 M V30 8 1 19 20 M V30 9 2 18 19 M V30 10 1 18 23 M V30 11 2 16 17 M V30 12 1 15 16 M V30 13 2 14 15 M V30 14 1 13 14 M V30 15 2 12 13 M V30 16 1 12 17 M V30 17 1 11 12 M V30 18 1 11 18 M V30 19 1 6 11 M V30 20 2 35 36 M V30 21 1 34 35 M V30 22 2 33 34 M V30 23 1 32 33 M V30 24 2 31 32 M V30 25 1 31 36 M V30 26 2 29 30 M V30 27 1 28 29 M V30 28 2 27 28 M V30 29 1 26 27 M V30 30 2 25 26 M V30 31 1 25 30 M V30 32 1 24 25 M V30 33 1 24 31 M V30 34 1 2 24 M V30 35 2 45 46 M V30 36 1 43 44 M V30 37 2 42 43 M V30 38 1 42 46 M V30 39 2 40 41 M V30 40 1 39 40 M V30 41 1 37 42 M V30 42 1 3 37 M V30 43 2 57 58 M V30 44 1 56 57 M V30 45 2 55 56 M V30 46 1 54 55 M V30 47 2 53 54 M V30 48 1 53 58 M V30 49 2 51 52 M V30 50 1 50 51 M V30 51 2 49 50 M V30 52 1 48 52 M V30 53 1 47 48 M V30 54 1 47 53 M V30 55 1 4 47 M V30 56 2 1 2 M V30 57 1 2 3 M V30 58 2 3 4 M V30 59 1 4 5 M V30 60 2 5 6 M V30 61 1 6 1 M V30 62 1 59 45 M V30 63 2 44 59 M V30 64 1 38 60 M V30 65 2 60 39 M V30 66 2 61 38 M V30 67 1 37 61 M V30 68 1 61 41 M V30 69 2 48 62 M V30 70 1 62 49 M V30 END BOND M V30 BEGIN SGROUP M V30 1 SUP 1 ATOMS=(2 7 8) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 0.- M V30 000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000 0.00000- M V30 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABE- M V30 L=CN M V30 2 SUP 2 ATOMS=(2 9 10) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 0- M V30 .000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000 0.0000- M V30 00 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LAB- M V30 EL=CN M V30 3 SUP 3 ATOMS=(13 11 12 13 14 15 16 17 18 19 20 21 22 23) BRKXYZ=(9 0.- M V30 000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000- M V30 000 0.000000 0.000000 0.000000) LABEL=NPh2 M V30 4 SUP 4 ATOMS=(13 37 38 39 40 41 42 43 44 45 46 59 60 61) BRKXYZ=(9 0.- M V30 000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000- M V30 000 0.000000 0.000000 0.000000) LABEL=NPh2 M V30 5 SUP 5 ATOMS=(13 47 48 49 50 51 52 53 54 55 56 57 58 62) BRKXYZ=(9 0.- M V30 000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000- M V30 000 0.000000 0.000000 0.000000) LABEL=NPh2 M V30 END SGROUP M V30 END CTAB M END

100993 +

-INDIGO-12132414082D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 62 69 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.8173 3.0336 0.0 0 M V30 2 C -4.8173 2.2086 0.0 0 M V30 3 C -4.1028 1.7961 0.0 0 M V30 4 C -3.3883 2.2086 0.0 0 M V30 5 C -3.3883 3.0336 0.0 0 M V30 6 C -4.1028 3.4461 0.0 0 M V30 7 C -4.8602 -0.0602 0.0 0 M V30 8 C -4.8602 -0.8852 0.0 0 M V30 9 C -4.1458 -1.2977 0.0 0 M V30 10 C -3.4313 -0.8852 0.0 0 M V30 11 C -3.4313 -0.0602 0.0 0 M V30 12 C -4.1458 0.3523 0.0 0 M V30 13 C -4.8602 -2.2086 0.0 0 M V30 14 C -4.8602 -3.0336 0.0 0 M V30 15 C -4.1458 -3.4461 0.0 0 M V30 16 C -3.4313 -3.0336 0.0 0 M V30 17 C -3.4313 -2.2086 0.0 0 M V30 18 C -4.1458 -1.7961 0.0 0 M V30 19 C -5.6852 -3.0336 0.0 0 M V30 20 C -5.6852 -1.0141 0.0 0 M V30 21 C -5.6423 2.2086 0.0 0 M V30 22 N -6.7239 -2.1055 0.0 0 M V30 23 Zn -6.5123 0.3165 0.0 0 CHG=2 M V30 24 O -5.134 0.9883 0.0 0 CHG=-1 M V30 25 N -7.0676 -0.7734 0.0 0 M V30 26 C -7.5489 -2.1055 0.0 0 M V30 27 C -7.8926 -0.7734 0.0 0 M V30 28 C -8.7434 -0.0859 0.0 0 M V30 29 N -8.2708 0.3867 0.0 0 M V30 30 C -8.4426 -0.9883 0.0 0 M V30 31 C -8.6833 1.1012 0.0 0 M V30 32 N -6.8958 1.5039 0.0 0 M V30 33 C -8.1419 1.7617 0.0 0 M V30 34 C -2.3395 -3.0336 0.0 0 M V30 35 C -2.3395 -1.0141 0.0 0 M V30 36 C -2.3825 2.2086 0.0 0 M V30 37 N -1.3009 -2.1055 0.0 0 M V30 38 Co -1.5125 0.3165 0.0 0 CHG=2 M V30 39 N -0.9571 -0.7734 0.0 0 M V30 40 C -0.4759 -2.1055 0.0 0 M V30 41 C -0.1321 -0.7734 0.0 0 M V30 42 C 0.7187 -0.0859 0.0 0 M V30 43 N 0.246 0.3867 0.0 0 M V30 44 C 0.4179 -0.9883 0.0 0 M V30 45 C 0.6585 1.1012 0.0 0 M V30 46 N -1.129 1.5039 0.0 0 M V30 47 C 0.1171 1.7617 0.0 0 M V30 48 O 3.4778 3.0642 0.0 0 M V30 49 Cl 3.4778 1.7149 0.0 0 M V30 50 O 4.827 1.7149 0.0 0 CHG=-1 M V30 51 O 2.1285 1.7149 0.0 0 M V30 52 O 3.4778 0.3657 0.0 0 M V30 53 O 3.4512 -0.4803 0.0 0 M V30 54 Cl 3.4512 -1.8295 0.0 0 M V30 55 O 4.8004 -1.8295 0.0 0 CHG=-1 M V30 56 O 2.102 -1.8295 0.0 0 M V30 57 O 3.4512 -3.1787 0.0 0 M V30 58 O 7.3942 1.7541 0.0 0 M V30 59 Cl 7.3942 0.4049 0.0 0 M V30 60 O 8.7434 0.4049 0.0 0 CHG=-1 M V30 61 O 6.045 0.4049 0.0 0 M V30 62 O 7.3942 -0.9444 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 2 3 M V30 3 2 3 4 M V30 4 1 4 5 M V30 5 2 5 6 M V30 6 1 6 1 M V30 7 2 7 8 M V30 8 1 8 9 M V30 9 2 9 10 M V30 10 1 10 11 M V30 11 2 11 12 M V30 12 1 12 7 M V30 13 2 13 14 M V30 14 1 14 15 M V30 15 2 15 16 M V30 16 1 16 17 M V30 17 2 17 18 M V30 18 1 18 13 M V30 19 1 14 19 M V30 20 1 8 20 M V30 21 1 2 21 M V30 22 1 22 19 M V30 23 10 22 23 M V30 24 10 24 23 M V30 25 1 25 20 M V30 26 10 25 23 M V30 27 1 22 26 M V30 28 1 25 27 M V30 29 1 29 28 M V30 30 1 30 26 M V30 31 1 29 30 M V30 32 1 28 27 M V30 33 1 29 31 M V30 34 1 32 21 M V30 35 1 33 32 M V30 36 1 33 31 M V30 37 10 32 23 M V30 38 10 29 23 M V30 39 1 37 34 M V30 40 10 37 38 M V30 41 1 39 35 M V30 42 10 39 38 M V30 43 1 37 40 M V30 44 1 39 41 M V30 45 1 43 42 M V30 46 1 44 40 M V30 47 1 43 44 M V30 48 1 42 41 M V30 49 1 43 45 M V30 50 1 46 36 M V30 51 1 47 46 M V30 52 1 47 45 M V30 53 10 46 38 M V30 54 10 43 38 M V30 55 1 4 36 M V30 56 1 10 35 M V30 57 1 16 34 M V30 58 2 48 49 M V30 59 1 49 50 M V30 60 2 49 51 M V30 61 2 49 52 M V30 62 2 53 54 M V30 63 1 54 55 M V30 64 2 54 56 M V30 65 2 54 57 M V30 66 2 58 59 M V30 67 1 59 60 M V30 68 2 59 61 M V30 69 2 59 62 M V30 END BOND M V30 END CTAB M END

100994 +

-INDIGO-12132414212D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 45 48 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.3807 3.1182 0.0 0 M V30 2 Cl 3.3807 1.769 0.0 0 M V30 3 O 4.7299 1.769 0.0 0 CHG=-1 M V30 4 O 2.0315 1.769 0.0 0 M V30 5 O 3.3807 0.4198 0.0 0 M V30 6 O 3.4035 -0.4378 0.0 0 M V30 7 Cl 3.4035 -1.787 0.0 0 M V30 8 O 4.7527 -1.787 0.0 0 CHG=-1 M V30 9 O 2.0543 -1.787 0.0 0 M V30 10 O 3.4035 -3.1362 0.0 0 M V30 11 C -0.8265 3.0336 0.0 0 M V30 12 C -0.8265 2.2086 0.0 0 M V30 13 C -0.1121 1.7961 0.0 0 M V30 14 C 0.6024 2.2086 0.0 0 M V30 15 C 0.6024 3.0336 0.0 0 M V30 16 C -0.1121 3.4461 0.0 0 M V30 17 C -0.8695 -0.1891 0.0 0 M V30 18 C -0.8695 -1.0141 0.0 0 M V30 19 C -0.155 -1.4266 0.0 0 M V30 20 C 0.5594 -1.0141 0.0 0 M V30 21 C 0.5594 -0.1891 0.0 0 M V30 22 C -0.155 0.2234 0.0 0 M V30 23 C -0.8695 -2.2086 0.0 0 M V30 24 C -0.8695 -3.0336 0.0 0 M V30 25 C -0.155 -3.4461 0.0 0 M V30 26 C 0.5594 -3.0336 0.0 0 M V30 27 C 0.5594 -2.2086 0.0 0 M V30 28 C -0.155 -1.7961 0.0 0 M V30 29 C -1.6945 -3.0336 0.0 0 M V30 30 C -1.8308 -1.2461 0.0 0 M V30 31 C -1.6515 2.2086 0.0 0 M V30 32 N -2.7332 -2.1055 0.0 0 M V30 33 Co -2.5216 0.3165 0.0 0 CHG=2 M V30 34 N -1.1433 0.9883 0.0 0 M V30 35 C -0.3183 0.9883 0.0 0 M V30 36 C 0.5067 0.9883 0.0 0 M V30 37 N -3.0769 -0.4727 0.0 0 M V30 38 C -3.5582 -2.1055 0.0 0 M V30 39 C -3.9019 -0.7734 0.0 0 M V30 40 C -4.7527 -0.0859 0.0 0 M V30 41 N -4.28 0.3867 0.0 0 M V30 42 C -4.4519 -0.9883 0.0 0 M V30 43 C -4.6925 1.1012 0.0 0 M V30 44 N -2.905 1.5039 0.0 0 M V30 45 C -4.1511 1.7617 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 2 3 M V30 3 2 2 4 M V30 4 2 2 5 M V30 5 2 6 7 M V30 6 1 7 8 M V30 7 2 7 9 M V30 8 2 7 10 M V30 9 2 11 12 M V30 10 1 12 13 M V30 11 2 13 14 M V30 12 1 14 15 M V30 13 2 15 16 M V30 14 1 16 11 M V30 15 2 17 18 M V30 16 1 18 19 M V30 17 2 19 20 M V30 18 1 20 21 M V30 19 2 21 22 M V30 20 1 22 17 M V30 21 2 23 24 M V30 22 1 24 25 M V30 23 2 25 26 M V30 24 1 26 27 M V30 25 2 27 28 M V30 26 1 28 23 M V30 27 1 24 29 M V30 28 1 18 30 M V30 29 1 12 31 M V30 30 1 32 29 M V30 31 3 34 35 M V30 32 1 35 36 M V30 33 10 32 33 M V30 34 10 34 33 M V30 35 1 37 30 M V30 36 10 37 33 M V30 37 1 32 38 M V30 38 1 37 39 M V30 39 1 41 40 M V30 40 1 42 38 M V30 41 1 41 42 M V30 42 1 40 39 M V30 43 1 41 43 M V30 44 1 44 31 M V30 45 1 45 44 M V30 46 1 45 43 M V30 47 10 44 33 M V30 48 10 41 33 M V30 END BOND M V30 END CTAB M END

100995 +

-INDIGO-12132414192D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 62 69 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.8173 3.0336 0.0 0 M V30 2 C -4.8173 2.2086 0.0 0 M V30 3 C -4.1028 1.7961 0.0 0 M V30 4 C -3.3883 2.2086 0.0 0 M V30 5 C -3.3883 3.0336 0.0 0 M V30 6 C -4.1028 3.4461 0.0 0 M V30 7 C -4.8602 -0.0602 0.0 0 M V30 8 C -4.8602 -0.8852 0.0 0 M V30 9 C -4.1458 -1.2977 0.0 0 M V30 10 C -3.4313 -0.8852 0.0 0 M V30 11 C -3.4313 -0.0602 0.0 0 M V30 12 C -4.1458 0.3523 0.0 0 M V30 13 C -4.8602 -2.2086 0.0 0 M V30 14 C -4.8602 -3.0336 0.0 0 M V30 15 C -4.1458 -3.4461 0.0 0 M V30 16 C -3.4313 -3.0336 0.0 0 M V30 17 C -3.4313 -2.2086 0.0 0 M V30 18 C -4.1458 -1.7961 0.0 0 M V30 19 C -5.6852 -3.0336 0.0 0 M V30 20 C -5.6852 -1.0141 0.0 0 M V30 21 C -5.6423 2.2086 0.0 0 M V30 22 N -6.7239 -2.1055 0.0 0 M V30 23 Zn -6.5123 0.3165 0.0 0 CHG=2 M V30 24 O -5.134 0.9883 0.0 0 CHG=-1 M V30 25 N -7.0676 -0.7734 0.0 0 M V30 26 C -7.5489 -2.1055 0.0 0 M V30 27 C -7.8926 -0.7734 0.0 0 M V30 28 C -8.7434 -0.0859 0.0 0 M V30 29 N -8.2708 0.3867 0.0 0 M V30 30 C -8.4426 -0.9883 0.0 0 M V30 31 C -8.6833 1.1012 0.0 0 M V30 32 N -6.8958 1.5039 0.0 0 M V30 33 C -8.1419 1.7617 0.0 0 M V30 34 C -2.3395 -3.0336 0.0 0 M V30 35 C -2.3395 -1.0141 0.0 0 M V30 36 C -2.3825 2.2086 0.0 0 M V30 37 N -1.3009 -2.1055 0.0 0 M V30 38 Zn -1.5125 0.3165 0.0 0 CHG=2 M V30 39 N -0.9571 -0.7734 0.0 0 M V30 40 C -0.4759 -2.1055 0.0 0 M V30 41 C -0.1321 -0.7734 0.0 0 M V30 42 C 0.7187 -0.0859 0.0 0 M V30 43 N 0.246 0.3867 0.0 0 M V30 44 C 0.4179 -0.9883 0.0 0 M V30 45 C 0.6585 1.1012 0.0 0 M V30 46 N -1.129 1.5039 0.0 0 M V30 47 C 0.1171 1.7617 0.0 0 M V30 48 O 3.4778 3.0642 0.0 0 M V30 49 Cl 3.4778 1.7149 0.0 0 M V30 50 O 4.827 1.7149 0.0 0 CHG=-1 M V30 51 O 2.1285 1.7149 0.0 0 M V30 52 O 3.4778 0.3657 0.0 0 M V30 53 O 3.4512 -0.4803 0.0 0 M V30 54 Cl 3.4512 -1.8295 0.0 0 M V30 55 O 4.8004 -1.8295 0.0 0 CHG=-1 M V30 56 O 2.102 -1.8295 0.0 0 M V30 57 O 3.4512 -3.1787 0.0 0 M V30 58 O 7.3942 1.7541 0.0 0 M V30 59 Cl 7.3942 0.4049 0.0 0 M V30 60 O 8.7434 0.4049 0.0 0 CHG=-1 M V30 61 O 6.045 0.4049 0.0 0 M V30 62 O 7.3942 -0.9444 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 2 3 M V30 3 2 3 4 M V30 4 1 4 5 M V30 5 2 5 6 M V30 6 1 6 1 M V30 7 2 7 8 M V30 8 1 8 9 M V30 9 2 9 10 M V30 10 1 10 11 M V30 11 2 11 12 M V30 12 1 12 7 M V30 13 2 13 14 M V30 14 1 14 15 M V30 15 2 15 16 M V30 16 1 16 17 M V30 17 2 17 18 M V30 18 1 18 13 M V30 19 1 14 19 M V30 20 1 8 20 M V30 21 1 2 21 M V30 22 1 22 19 M V30 23 10 22 23 M V30 24 10 24 23 M V30 25 1 25 20 M V30 26 10 25 23 M V30 27 1 22 26 M V30 28 1 25 27 M V30 29 1 29 28 M V30 30 1 30 26 M V30 31 1 29 30 M V30 32 1 28 27 M V30 33 1 29 31 M V30 34 1 32 21 M V30 35 1 33 32 M V30 36 1 33 31 M V30 37 10 32 23 M V30 38 10 29 23 M V30 39 1 37 34 M V30 40 10 37 38 M V30 41 1 39 35 M V30 42 10 39 38 M V30 43 1 37 40 M V30 44 1 39 41 M V30 45 1 43 42 M V30 46 1 44 40 M V30 47 1 43 44 M V30 48 1 42 41 M V30 49 1 43 45 M V30 50 1 46 36 M V30 51 1 47 46 M V30 52 1 47 45 M V30 53 10 46 38 M V30 54 10 43 38 M V30 55 1 4 36 M V30 56 1 10 35 M V30 57 1 16 34 M V30 58 2 48 49 M V30 59 1 49 50 M V30 60 2 49 51 M V30 61 2 49 52 M V30 62 2 53 54 M V30 63 1 54 55 M V30 64 2 54 56 M V30 65 2 54 57 M V30 66 2 58 59 M V30 67 1 59 60 M V30 68 2 59 61 M V30 69 2 59 62 M V30 END BOND M V30 END CTAB M END

100996 +

-INDIGO-12132414202D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 45 48 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.3807 3.1182 0.0 0 M V30 2 Cl 3.3807 1.769 0.0 0 M V30 3 O 4.7299 1.769 0.0 0 CHG=-1 M V30 4 O 2.0315 1.769 0.0 0 M V30 5 O 3.3807 0.4198 0.0 0 M V30 6 O 3.4035 -0.4378 0.0 0 M V30 7 Cl 3.4035 -1.787 0.0 0 M V30 8 O 4.7527 -1.787 0.0 0 CHG=-1 M V30 9 O 2.0543 -1.787 0.0 0 M V30 10 O 3.4035 -3.1362 0.0 0 M V30 11 C -0.8265 3.0336 0.0 0 M V30 12 C -0.8265 2.2086 0.0 0 M V30 13 C -0.1121 1.7961 0.0 0 M V30 14 C 0.6024 2.2086 0.0 0 M V30 15 C 0.6024 3.0336 0.0 0 M V30 16 C -0.1121 3.4461 0.0 0 M V30 17 C -0.8695 -0.1891 0.0 0 M V30 18 C -0.8695 -1.0141 0.0 0 M V30 19 C -0.155 -1.4266 0.0 0 M V30 20 C 0.5594 -1.0141 0.0 0 M V30 21 C 0.5594 -0.1891 0.0 0 M V30 22 C -0.155 0.2234 0.0 0 M V30 23 C -0.8695 -2.2086 0.0 0 M V30 24 C -0.8695 -3.0336 0.0 0 M V30 25 C -0.155 -3.4461 0.0 0 M V30 26 C 0.5594 -3.0336 0.0 0 M V30 27 C 0.5594 -2.2086 0.0 0 M V30 28 C -0.155 -1.7961 0.0 0 M V30 29 C -1.6945 -3.0336 0.0 0 M V30 30 C -1.8308 -1.2461 0.0 0 M V30 31 C -1.6515 2.2086 0.0 0 M V30 32 N -2.7332 -2.1055 0.0 0 M V30 33 Zn -2.5216 0.3165 0.0 0 CHG=2 M V30 34 N -1.1433 0.9883 0.0 0 M V30 35 C -0.3183 0.9883 0.0 0 M V30 36 C 0.5067 0.9883 0.0 0 M V30 37 N -3.0769 -0.4727 0.0 0 M V30 38 C -3.5582 -2.1055 0.0 0 M V30 39 C -3.9019 -0.7734 0.0 0 M V30 40 C -4.7527 -0.0859 0.0 0 M V30 41 N -4.28 0.3867 0.0 0 M V30 42 C -4.4519 -0.9883 0.0 0 M V30 43 C -4.6925 1.1012 0.0 0 M V30 44 N -2.905 1.5039 0.0 0 M V30 45 C -4.1511 1.7617 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 2 3 M V30 3 2 2 4 M V30 4 2 2 5 M V30 5 2 6 7 M V30 6 1 7 8 M V30 7 2 7 9 M V30 8 2 7 10 M V30 9 2 11 12 M V30 10 1 12 13 M V30 11 2 13 14 M V30 12 1 14 15 M V30 13 2 15 16 M V30 14 1 16 11 M V30 15 2 17 18 M V30 16 1 18 19 M V30 17 2 19 20 M V30 18 1 20 21 M V30 19 2 21 22 M V30 20 1 22 17 M V30 21 2 23 24 M V30 22 1 24 25 M V30 23 2 25 26 M V30 24 1 26 27 M V30 25 2 27 28 M V30 26 1 28 23 M V30 27 1 24 29 M V30 28 1 18 30 M V30 29 1 12 31 M V30 30 1 32 29 M V30 31 3 34 35 M V30 32 1 35 36 M V30 33 10 32 33 M V30 34 10 34 33 M V30 35 1 37 30 M V30 36 10 37 33 M V30 37 1 32 38 M V30 38 1 37 39 M V30 39 1 41 40 M V30 40 1 42 38 M V30 41 1 41 42 M V30 42 1 40 39 M V30 43 1 41 43 M V30 44 1 44 31 M V30 45 1 45 44 M V30 46 1 45 43 M V30 47 10 44 33 M V30 48 10 41 33 M V30 END BOND M V30 END CTAB M END

100997 +

-INDIGO-12142410523D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 54 62 0 0 0 M V30 BEGIN ATOM M V30 1 C -9.9117 -4.4257 16.821 0 M V30 2 C -6.4562 -4.6687 16.6942 0 M V30 3 C -4.7065 -3.1617 14.109 0 M V30 4 C -6.4122 -1.4118 11.6506 0 M V30 5 C -9.8677 -1.1688 11.7774 0 M V30 6 C -11.6175 -2.6757 14.3626 0 M V30 7 C -4.6625 0.0952 9.0655 0 M V30 8 C -6.3683 1.8451 6.6071 0 M V30 9 C -9.8237 2.0881 6.7338 0 M V30 10 C -11.5735 0.5811 9.319 0 M V30 11 C -4.6185 3.352 4.0219 0 M V30 12 C -6.3243 5.1019 1.5635 0 M V30 13 C -9.7798 5.3449 1.6903 0 M V30 14 C -11.5295 3.838 4.2754 0 M V30 15 C 6.6324 15.235 1.4633 0 M V30 16 C 10.0856 14.9917 1.2846 0 M V30 17 C 11.6026 11.8756 1.2204 0 M V30 18 C 9.6663 9.0027 1.335 0 M V30 19 C 6.2131 9.246 1.5137 0 M V30 20 N 4.6962 12.3621 1.5779 0 M V30 21 C 4.2769 6.3731 1.6283 0 M V30 22 C 5.7938 3.257 1.5642 0 M V30 23 C 3.8576 0.3841 1.6788 0 M V30 24 C 0.4044 0.6274 1.8575 0 M V30 25 C -1.1125 3.7435 1.9216 0 M V30 26 N 0.8237 6.6164 1.807 0 M V30 27 Re -0.3343 10.2848 -1.5344 0 CHG=1 M V30 28 C -0.3089 12.1652 -4.4464 0 CHG=-1 M V30 29 C -3.7898 10.5278 -1.4077 0 CHG=-1 M V30 30 C -2.7597 11.7862 -3.5038 0 CHG=-1 M V30 31 O -0.2835 14.0455 -7.3583 0 CHG=1 M V30 32 O -5.1852 13.2877 -5.4732 0 CHG=1 M V30 33 O -7.2453 10.7708 -1.2809 0 CHG=1 M V30 34 Cl -2.0892 8.3956 1.6427 0 CHG=-1 M V30 35 C 6.6474 -15.235 -7.9995 0 M V30 36 C 10.1005 -14.9917 -8.1782 0 M V30 37 C 11.6175 -11.8756 -8.2423 0 M V30 38 C 9.6812 -9.0027 -8.1277 0 M V30 39 C 6.2281 -9.246 -7.949 0 M V30 40 N 4.7111 -12.3621 -7.8849 0 M V30 41 C 4.2918 -6.3731 -7.8344 0 M V30 42 C 5.8088 -3.257 -7.8985 0 M V30 43 C 3.8725 -0.3841 -7.7839 0 M V30 44 C 0.4194 -0.6274 -7.6052 0 M V30 45 C -1.0976 -3.7435 -7.5411 0 M V30 46 N 0.8387 -6.6164 -7.6557 0 M V30 47 Re -0.3194 -10.2848 -10.9972 0 CHG=1 M V30 48 Cl -0.294 -12.1652 -13.9091 0 CHG=-1 M V30 49 C -3.7749 -10.5278 -10.8704 0 CHG=-1 M V30 50 C -2.7448 -11.7862 -12.9666 0 CHG=-1 M V30 51 O -5.1702 -13.2877 -14.936 0 CHG=1 M V30 52 O -7.2304 -10.7708 -10.7436 0 CHG=1 M V30 53 C -2.0743 -8.3956 -7.8201 0 CHG=-1 M V30 54 O -2.78141 -7.68849 0.0 0 CHG=1 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 2 3 M V30 3 2 3 4 M V30 4 1 4 5 M V30 5 2 5 6 M V30 6 1 6 1 M V30 7 1 4 7 M V30 8 2 7 8 M V30 9 1 8 9 M V30 10 2 9 10 M V30 11 1 10 5 M V30 12 1 8 11 M V30 13 2 11 12 M V30 14 1 12 13 M V30 15 2 13 14 M V30 16 1 14 9 M V30 17 2 15 16 M V30 18 1 16 17 M V30 19 2 17 18 M V30 20 1 18 19 M V30 21 2 19 20 M V30 22 1 20 15 M V30 23 1 19 21 M V30 24 2 21 22 M V30 25 1 22 23 M V30 26 2 23 24 M V30 27 1 24 25 M V30 28 2 25 26 M V30 29 1 26 21 M V30 30 1 11 25 M V30 31 3 28 31 M V30 32 3 30 32 M V30 33 3 29 33 M V30 34 10 34 27 M V30 35 10 29 27 M V30 36 10 30 27 M V30 37 10 28 27 M V30 38 10 20 27 M V30 39 10 26 27 M V30 40 2 35 36 M V30 41 1 36 37 M V30 42 2 37 38 M V30 43 1 38 39 M V30 44 2 39 40 M V30 45 1 40 35 M V30 46 1 39 41 M V30 47 2 41 42 M V30 48 1 42 43 M V30 49 2 43 44 M V30 50 1 44 45 M V30 51 2 45 46 M V30 52 1 46 41 M V30 53 3 50 51 M V30 54 3 49 52 M V30 55 10 53 47 M V30 56 10 49 47 M V30 57 10 50 47 M V30 58 10 48 47 M V30 59 10 40 47 M V30 60 10 46 47 M V30 61 1 3 45 M V30 62 3 53 54 M V30 END BOND M V30 END CTAB M END

100998 +

-INDIGO-12142410543D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 34 39 0 0 0 M V30 BEGIN ATOM M V30 1 C -9.8858 -9.7539 12.1006 0 M V30 2 C -6.4279 -9.9706 11.9945 0 M V30 3 C -4.6751 -8.4609 9.413 0 M V30 4 C -6.3802 -6.7344 6.9377 0 M V30 5 C -9.8381 -6.5177 7.0437 0 M V30 6 C -11.5909 -8.0274 9.6252 0 M V30 7 C -4.6273 -5.2247 4.3562 0 M V30 8 C -6.3324 -3.4982 1.8808 0 M V30 9 C -9.7904 -3.2815 1.9869 0 M V30 10 C -11.5432 -4.7912 4.5684 0 M V30 11 C -4.5796 -1.9885 -0.7006 0 M V30 12 C -6.2847 -0.262 -3.176 0 M V30 13 C -9.7427 -0.0453 -3.0699 0 M V30 14 C -11.4955 -1.555 -0.4885 0 M V30 15 C 6.5937 9.9706 -3.2449 0 M V30 16 C 10.0496 9.7534 -3.4029 0 M V30 17 C 11.5909 6.6488 -3.4453 0 M V30 18 C 9.6763 3.7615 -3.3297 0 M V30 19 C 6.2204 3.9788 -3.1717 0 M V30 20 N 4.6791 7.0833 -3.1293 0 M V30 21 C 4.3058 1.0915 -3.0561 0 M V30 22 C 5.8471 -2.013 -3.0986 0 M V30 23 C 3.9324 -4.9003 -2.983 0 M V30 24 C 0.4765 -4.6831 -2.8249 0 M V30 25 C -1.0648 -1.5785 -2.7825 0 M V30 26 N 0.8498 1.3087 -2.8981 0 M V30 27 Re -0.3173 4.9542 -6.2614 0 CHG=1 M V30 28 C -0.2898 6.8226 -9.181 0 CHG=-1 M V30 29 C -3.7752 5.171 -6.1554 0 CHG=-1 M V30 30 C -2.743 6.4287 -8.2509 0 CHG=-1 M V30 31 O -0.2622 8.6911 -12.1006 0 CHG=1 M V30 32 O -5.1686 7.9031 -10.2403 0 CHG=1 M V30 33 O -7.2332 5.3877 -6.0493 0 CHG=1 M V30 34 Cl -2.0757 3.0647 -3.0865 0 CHG=-1 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 2 3 M V30 3 2 3 4 M V30 4 1 4 5 M V30 5 2 5 6 M V30 6 1 6 1 M V30 7 1 4 7 M V30 8 2 7 8 M V30 9 1 8 9 M V30 10 2 9 10 M V30 11 1 10 5 M V30 12 1 8 11 M V30 13 2 11 12 M V30 14 1 12 13 M V30 15 2 13 14 M V30 16 1 14 9 M V30 17 2 15 16 M V30 18 1 16 17 M V30 19 2 17 18 M V30 20 1 18 19 M V30 21 2 19 20 M V30 22 1 20 15 M V30 23 1 19 21 M V30 24 2 21 22 M V30 25 1 22 23 M V30 26 2 23 24 M V30 27 1 24 25 M V30 28 2 25 26 M V30 29 1 26 21 M V30 30 1 11 25 M V30 31 3 28 31 M V30 32 3 30 32 M V30 33 3 29 33 M V30 34 10 34 27 M V30 35 10 29 27 M V30 36 10 30 27 M V30 37 10 28 27 M V30 38 10 20 27 M V30 39 10 26 27 M V30 END BOND M V30 END CTAB M END

100999 +

-INDIGO-12142410553D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 22 0 0 0 M V30 BEGIN ATOM M V30 1 Cl 2.2843 4.7137 -0.0513 0 CHG=-1 M V30 2 Re 2.2843 1.1575 -0.0513 0 CHG=1 M V30 3 C 2.2843 -2.3987 -0.0513 0 CHG=-1 M V30 4 C 5.3641 2.9356 -0.0513 0 CHG=-1 M V30 5 C 5.3641 -0.6206 -0.0513 0 CHG=-1 M V30 6 O 8.4438 4.7137 -0.0513 0 CHG=1 M V30 7 O 8.4438 -2.3987 -0.0513 0 CHG=1 M V30 8 C -7.2047 -1.0476 3.33 0 M V30 9 C -6.7916 -3.0406 6.2461 0 M V30 10 C -3.5334 -4.0103 7.2903 0 M V30 11 C -0.6882 -2.987 5.4183 0 M V30 12 N -1.1013 -0.9939 2.5022 0 M V30 13 C -4.3595 -0.0242 1.4581 0 M V30 14 C -4.7726 1.9688 -1.4581 0 M V30 15 N -1.9274 2.9922 -3.33 0 M V30 16 C -2.3404 4.9852 -6.2461 0 M V30 17 C -5.5986 5.9549 -7.2903 0 M V30 18 C -8.4438 4.9315 -5.4183 0 M V30 19 C -8.0308 2.9385 -2.5022 0 M V30 20 O 2.2843 -5.9549 -0.0513 0 CHG=1 M V30 END ATOM M V30 BEGIN BOND M V30 1 3 4 6 M V30 2 3 5 7 M V30 3 2 8 9 M V30 4 1 9 10 M V30 5 2 10 11 M V30 6 1 11 12 M V30 7 2 12 13 M V30 8 1 13 8 M V30 9 1 13 14 M V30 10 2 14 15 M V30 11 1 15 16 M V30 12 2 16 17 M V30 13 1 17 18 M V30 14 2 18 19 M V30 15 1 19 14 M V30 16 3 3 20 M V30 17 10 12 2 M V30 18 10 15 2 M V30 19 10 1 2 M V30 20 10 4 2 M V30 21 10 5 2 M V30 22 10 3 2 M V30 END BOND M V30 END CTAB M END +

Molecule collection 101000 +

-INDIGO-12192412262D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 8 8 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.03632 -3.5236 0.0 0 M V30 2 C 6.76662 -3.52312 0.0 0 M V30 3 C 5.90311 -3.0235 0.0 0 M V30 4 C 6.76662 -4.52406 0.0 0 M V30 5 C 5.03632 -4.52855 0.0 0 M V30 6 C 5.90529 -5.02356 0.0 0 M V30 7 R# 5.90372 -2.0235 0.0 0 RGROUPS=(1 1) M V30 8 R# 7.63288 -3.02352 0.0 0 RGROUPS=(1 2) M V30 END ATOM M V30 BEGIN BOND M V30 1 2 3 1 M V30 2 2 4 2 M V30 3 1 1 5 M V30 4 1 2 3 M V30 5 2 5 6 M V30 6 1 6 4 M V30 7 1 3 7 M V30 8 1 2 8 M V30 END BOND M V30 END CTAB M END +

101001 +

RDKit 2D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 8 8 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.03632 -3.5236 0 0 M V30 2 C 6.76662 -3.52312 0 0 M V30 3 C 5.90311 -3.0235 0 0 M V30 4 C 6.76662 -4.52406 0 0 M V30 5 C 5.03632 -4.52855 0 0 M V30 6 C 5.90529 -5.02356 0 0 M V30 7 C 5.90372 -2.0235 0 0 M V30 8 Br 7.63288 -3.02352 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 4 3 1 M V30 2 4 4 2 M V30 3 4 1 5 M V30 4 4 2 3 M V30 5 4 5 6 M V30 6 4 6 4 M V30 7 1 3 7 M V30 8 1 2 8 M V30 END BOND M V30 END CTAB M END +

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