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

100744 +

-INDIGO-05042311232D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 8 7 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.1 -3.95 0.0 0 M V30 2 S 6.6 -4.81603 0.0 0 M V30 3 F 5.1 -3.95 0.0 0 M V30 4 F 5.6 -3.08397 0.0 0 M V30 5 F 6.6 -3.08397 0.0 0 M V30 6 O 5.89289 -5.52313 0.0 0 M V30 7 O 7.30711 -4.10892 0.0 0 M V30 8 O 7.56593 -5.07484 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 3 M V30 3 1 1 4 M V30 4 1 1 5 M V30 5 1 2 6 M V30 6 2 2 7 M V30 7 2 2 8 M V30 END BOND M V30 END CTAB M END +

Molecule collection 100751 +

-INDIGO-05052316132D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 22 24 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.75985 -3.47507 0.0 0 M V30 2 C 6.49015 -3.47459 0.0 0 M V30 3 C 5.62664 -2.97497 0.0 0 M V30 4 N 6.49015 -4.47553 0.0 0 M V30 5 C 4.75985 -4.48002 0.0 0 M V30 6 C 5.62882 -4.97503 0.0 0 M V30 7 C 4.75985 -6.42507 0.0 0 M V30 8 N 6.49015 -6.42459 0.0 0 M V30 9 C 5.62664 -5.92497 0.0 0 M V30 10 C 6.49015 -7.42553 0.0 0 M V30 11 C 4.75985 -7.43002 0.0 0 M V30 12 C 5.62882 -7.92503 0.0 0 M V30 13 Mn 7.55 -5.475 0.0 0 CHG=1 M V30 14 C 8.41603 -4.975 0.0 0 CHG=-1 M V30 15 C 8.41603 -5.975 0.0 0 CHG=-1 M V30 16 C 7.55 -6.475 0.0 0 CHG=-1 M V30 17 O 7.55 -7.475 0.0 0 CHG=1 M V30 18 O 9.28205 -6.475 0.0 0 CHG=1 M V30 19 O 9.28205 -4.475 0.0 0 CHG=1 M V30 20 R# 3.89382 -2.97507 0.0 0 RGROUPS=(1 1) M V30 21 R# 3.89382 -7.93002 0.0 0 RGROUPS=(1 1) M V30 22 Br 7.525 -3.3 0.0 0 CHG=-1 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 2 9 7 M V30 8 2 10 8 M V30 9 1 7 11 M V30 10 1 8 9 M V30 11 2 11 12 M V30 12 1 12 10 M V30 13 1 6 9 M V30 14 10 4 13 M V30 15 10 8 13 M V30 16 10 13 14 M V30 17 10 13 15 M V30 18 10 13 16 M V30 19 3 16 17 M V30 20 3 15 18 M V30 21 3 14 19 M V30 22 1 1 20 M V30 23 1 11 21 M V30 24 10 13 22 M V30 END BOND M V30 END CTAB M END +

100752 +

-INDIGO-05172311492D 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 C 5.25985 -3.0 0.0 0 M V30 2 C 6.99015 -2.99959 0.0 0 M V30 3 C 6.12664 -2.49997 0.0 0 M V30 4 N 6.99015 -4.00053 0.0 0 M V30 5 C 5.25985 -4.00502 0.0 0 M V30 6 C 6.12882 -4.50003 0.0 0 M V30 7 C 6.12882 -5.50003 0.0 0 M V30 8 C 6.9954 -6.99769 0.0 0 M V30 9 N 6.99566 -6.0 0.0 0 M V30 10 C 6.12889 -7.49875 0.0 0 M V30 11 C 5.25885 -6.00309 0.0 0 M V30 12 C 5.26531 -7.00314 0.0 0 M V30 13 Mn 7.8 -5.075 0.0 0 CHG=1 M V30 14 C 7.8 -6.075 0.0 0 CHG=-1 M V30 15 C 8.66603 -5.575 0.0 0 CHG=-1 M V30 16 C 8.50711 -4.36789 0.0 0 CHG=-1 M V30 17 Br 7.8 -4.075 0.0 0 CHG=-1 M V30 18 O 7.8 -7.075 0.0 0 CHG=1 M V30 19 O 9.53205 -6.075 0.0 0 CHG=1 M V30 20 O 9.21421 -3.66079 0.0 0 CHG=1 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 6 7 M V30 8 2 9 7 M V30 9 2 10 8 M V30 10 1 7 11 M V30 11 1 8 9 M V30 12 2 11 12 M V30 13 1 12 10 M V30 14 10 4 13 M V30 15 10 9 13 M V30 16 10 13 14 M V30 17 10 13 15 M V30 18 10 13 16 M V30 19 10 13 17 M V30 20 3 14 18 M V30 21 3 15 19 M V30 22 3 16 20 M V30 END BOND M V30 END CTAB M END +

100754 +

-INDIGO-11302313082D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 49 56 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.26444 -2.19264 0.0 0 M V30 2 N 4.95066 -3.60797 0.0 0 CHG=-1 M V30 3 C 5.13521 -2.6936 0.0 0 M V30 4 C 3.97264 -3.70955 0.0 0 M V30 5 C 3.534 -2.85356 0.0 0 M V30 6 C 8.00662 -2.02009 0.0 0 M V30 7 C 8.51658 -3.52705 0.0 0 M V30 8 C 8.82814 -2.59525 0.0 0 M V30 9 N 7.4976 -3.55292 0.0 0 M V30 10 C 7.19098 -2.61274 0.0 0 M V30 11 N 5.15903 -5.24596 0.0 0 M V30 12 C 4.67909 -6.74346 0.0 0 M V30 13 C 5.47557 -6.15555 0.0 0 M V30 14 C 3.86667 -6.18575 0.0 0 M V30 15 C 4.14196 -5.291 0.0 0 M V30 16 N 7.74715 -5.30724 0.0 0 CHG=-1 M V30 17 C 9.09989 -6.11388 0.0 0 M V30 18 C 8.67727 -5.20374 0.0 0 M V30 19 C 8.35684 -6.73786 0.0 0 M V30 20 C 7.47905 -6.1624 0.0 0 M V30 21 C 3.54011 -4.53811 0.0 0 M V30 22 C 6.51552 -6.63012 0.0 0 M V30 23 C 9.15199 -4.36492 0.0 0 M V30 24 C 6.13275 -2.19316 0.0 0 M V30 25 C 6.51552 -7.63012 0.0 0 M V30 26 C 7.38209 -9.12778 0.0 0 M V30 27 C 7.38235 -8.13015 0.0 0 M V30 28 C 6.51559 -9.62883 0.0 0 M V30 29 C 5.64555 -8.13318 0.0 0 M V30 30 C 5.65201 -9.13323 0.0 0 M V30 31 C 2.54011 -4.53811 0.0 0 M V30 32 C 1.04245 -5.40469 0.0 0 M V30 33 C 2.04009 -5.40495 0.0 0 M V30 34 C 0.541399 -4.53818 0.0 0 M V30 35 C 2.03706 -3.66814 0.0 0 M V30 36 C 1.037 -3.67461 0.0 0 M V30 37 C 10.152 -4.36492 0.0 0 M V30 38 C 11.6496 -3.49834 0.0 0 M V30 39 C 10.652 -3.49808 0.0 0 M V30 40 C 12.1507 -4.36485 0.0 0 M V30 41 C 10.655 -5.23489 0.0 0 M V30 42 C 11.6551 -5.22843 0.0 0 M V30 43 C 6.13275 -1.19316 0.0 0 M V30 44 C 5.26618 0.304505 0.0 0 M V30 45 C 5.26592 -0.693131 0.0 0 M V30 46 C 6.13268 0.805557 0.0 0 M V30 47 C 7.00272 -0.690101 0.0 0 M V30 48 C 6.99626 0.309953 0.0 0 M V30 49 Zn 6.4 -4.425 0.0 0 CHG=2 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 5 M V30 2 1 2 3 M V30 3 2 3 1 M V30 4 1 4 2 M V30 5 2 5 4 M V30 6 1 6 10 M V30 7 1 7 8 M V30 8 2 8 6 M V30 9 2 9 7 M V30 10 1 10 9 M V30 11 1 11 15 M V30 12 1 12 13 M V30 13 2 13 11 M V30 14 2 14 12 M V30 15 1 15 14 M V30 16 1 16 20 M V30 17 1 17 18 M V30 18 1 18 16 M V30 19 2 19 17 M V30 20 1 20 19 M V30 21 1 4 21 M V30 22 2 21 15 M V30 23 1 13 22 M V30 24 2 22 20 M V30 25 2 18 23 M V30 26 1 23 7 M V30 27 2 10 24 M V30 28 1 24 3 M V30 29 1 22 25 M V30 30 2 27 25 M V30 31 2 28 26 M V30 32 1 25 29 M V30 33 1 26 27 M V30 34 2 29 30 M V30 35 1 30 28 M V30 36 1 21 31 M V30 37 2 33 31 M V30 38 2 34 32 M V30 39 1 31 35 M V30 40 1 32 33 M V30 41 2 35 36 M V30 42 1 36 34 M V30 43 1 23 37 M V30 44 2 39 37 M V30 45 2 40 38 M V30 46 1 37 41 M V30 47 1 38 39 M V30 48 2 41 42 M V30 49 1 42 40 M V30 50 1 24 43 M V30 51 2 45 43 M V30 52 2 46 44 M V30 53 1 43 47 M V30 54 1 44 45 M V30 55 2 47 48 M V30 56 1 48 46 M V30 END BOND M V30 END CTAB M END

100755 +

-INDIGO-05172314152D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 7.50985 -3.90007 0.0 0 M V30 2 C 9.24015 -3.89959 0.0 0 M V30 3 C 8.37664 -3.39997 0.0 0 M V30 4 C 9.24015 -4.90053 0.0 0 M V30 5 C 7.50985 -4.90502 0.0 0 M V30 6 N 8.37882 -5.40003 0.0 0 M V30 7 C 6.64382 -5.40502 0.0 0 M V30 8 N 6.64382 -6.40502 0.0 0 M V30 9 C 5.7778 -4.90502 0.0 0 M V30 10 C 10.1062 -5.40053 0.0 0 M V30 11 N 10.1062 -6.40053 0.0 0 M V30 12 C 10.9722 -4.90053 0.0 0 M V30 13 N 7.375 -7.625 0.0 0 M V30 14 N 9.275 -7.6 0.0 0 M V30 15 C 6.1028 -7.18002 0.0 0 M V30 16 C 6.45907 -7.70882 0.0 0 M V30 17 C 7.875 -8.49102 0.0 0 M V30 18 C 8.775 -8.46603 0.0 0 M V30 19 C 10.2409 -7.70882 0.0 0 M V30 20 C 10.5312 -7.21656 0.0 0 M V30 21 Fe 8.35 -6.5 0.0 0 CHG=3 M V30 22 Cl 7.64289 -5.79289 0.0 0 CHG=-1 M V30 23 Cl 9.05711 -5.79289 0.0 0 CHG=-1 M V30 24 Cl 12.6 -2.85 0.0 0 M V30 25 O 12.6 -3.85 0.0 0 M V30 26 O 13.6 -2.85 0.0 0 M V30 27 O 11.6 -2.85 0.0 0 M V30 28 O 12.6 -1.85 0.0 0 CHG=-1 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 5 7 M V30 8 2 7 8 M V30 9 1 7 9 M V30 10 1 4 10 M V30 11 2 10 11 M V30 12 1 10 12 M V30 13 1 8 15 M V30 14 1 13 16 M V30 15 1 16 15 M V30 16 1 13 17 M V30 17 1 14 18 M V30 18 1 17 18 M V30 19 1 14 19 M V30 20 1 11 20 M V30 21 1 20 19 M V30 22 10 6 21 M V30 23 10 13 21 M V30 24 10 14 21 M V30 25 10 11 21 M V30 26 10 8 21 M V30 27 10 21 22 M V30 28 10 21 23 M V30 29 2 24 25 M V30 30 2 24 26 M V30 31 2 24 27 M V30 32 1 24 28 M V30 END BOND M V30 END CTAB M END +

100756 +

-INDIGO-05172314302D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 86 99 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.76897 -3.39299 0.0 0 M V30 2 C 5.44044 -3.84035 0.0 0 M V30 3 C 4.73567 -3.13426 0.0 0 M V30 4 N 5.18138 -4.80719 0.0 0 M V30 5 C 3.50888 -4.36369 0.0 0 M V30 6 C 4.22012 -5.06674 0.0 0 M V30 7 C 6.83474 -3.84129 0.0 0 M V30 8 C 8.50596 -3.39299 0.0 0 M V30 9 C 7.54256 -3.13388 0.0 0 M V30 10 C 8.76503 -4.35982 0.0 0 M V30 11 N 7.09484 -4.81199 0.0 0 M V30 12 C 8.06232 -5.06523 0.0 0 M V30 13 C 3.9613 -6.03267 0.0 0 M V30 14 P 4.66841 -6.73977 0.0 0 M V30 15 C 8.32114 -6.03116 0.0 0 M V30 16 P 7.61404 -6.73827 0.0 0 M V30 17 C 8.61404 -6.73827 0.0 0 M V30 18 C 9.11405 -7.6043 0.0 0 M V30 19 C 10.114 -7.6043 0.0 0 M V30 20 C 10.614 -6.73827 0.0 0 M V30 21 C 10.114 -5.87223 0.0 0 M V30 22 C 9.11401 -5.87223 0.0 0 M V30 23 C 7.87286 -7.70419 0.0 0 M V30 24 C 7.16575 -8.41132 0.0 0 M V30 25 C 7.42456 -9.37724 0.0 0 M V30 26 C 8.39049 -9.63603 0.0 0 M V30 27 C 9.0976 -8.9289 0.0 0 M V30 28 C 8.83878 -7.96299 0.0 0 M V30 29 C 3.06187 -2.68588 0.0 0 M V30 30 C 1.3901 -2.23963 0.0 0 M V30 31 C 2.09535 -2.94525 0.0 0 M V30 32 C 1.64851 -1.27262 0.0 0 M V30 33 C 3.32132 -1.715 0.0 0 M V30 34 C 2.6096 -1.01243 0.0 0 M V30 35 C 9.21307 -2.68588 0.0 0 M V30 36 C 9.65931 -1.01411 0.0 0 M V30 37 C 8.9537 -1.71936 0.0 0 M V30 38 C 10.6263 -1.27253 0.0 0 M V30 39 C 10.1839 -2.94533 0.0 0 M V30 40 C 10.8865 -2.23361 0.0 0 M V30 41 C 4.28631 -1.45274 0.0 0 M V30 42 C 1.83659 -3.91119 0.0 0 M V30 43 C 0.940254 -0.566672 0.0 0 M V30 44 C 10.4462 -3.91033 0.0 0 M V30 45 C 11.3323 -0.564267 0.0 0 M V30 46 C 7.98775 -1.4606 0.0 0 M V30 47 C 3.66841 -6.73977 0.0 0 M V30 48 C 3.16839 -5.87374 0.0 0 M V30 49 C 2.1684 -5.87374 0.0 0 M V30 50 C 1.66842 -6.73977 0.0 0 M V30 51 C 2.16844 -7.60581 0.0 0 M V30 52 C 3.16843 -7.60581 0.0 0 M V30 53 C 4.40959 -7.7057 0.0 0 M V30 54 C 3.44365 -7.96453 0.0 0 M V30 55 C 3.18483 -8.93045 0.0 0 M V30 56 C 3.89195 -9.63754 0.0 0 M V30 57 C 4.85789 -9.3787 0.0 0 M V30 58 C 5.11671 -8.41278 0.0 0 M V30 59 Ir 6.15 -5.875 0.0 0 CHG=3 M V30 60 Cl 6.15 -6.875 0.0 0 CHG=-1 M V30 61 H 6.15 -4.875 0.0 0 CHG=-1 M V30 62 B 15.9 -5.15 0.0 0 CHG=-1 M V30 63 C 15.9 -6.15 0.0 0 M V30 64 C 16.7666 -7.64766 0.0 0 M V30 65 C 16.7668 -6.65003 0.0 0 M V30 66 C 15.9001 -8.14871 0.0 0 M V30 67 C 15.03 -6.65306 0.0 0 M V30 68 C 15.0365 -7.65311 0.0 0 M V30 69 C 14.9 -5.15 0.0 0 M V30 70 C 13.4023 -6.01658 0.0 0 M V30 71 C 14.4 -6.01684 0.0 0 M V30 72 C 12.9013 -5.15007 0.0 0 M V30 73 C 14.3969 -4.28003 0.0 0 M V30 74 C 13.3969 -4.28649 0.0 0 M V30 75 C 15.9 -4.15 0.0 0 M V30 76 C 15.0334 -2.65234 0.0 0 M V30 77 C 15.0332 -3.64997 0.0 0 M V30 78 C 15.8999 -2.15129 0.0 0 M V30 79 C 16.77 -3.64694 0.0 0 M V30 80 C 16.7635 -2.64689 0.0 0 M V30 81 C 16.9 -5.15 0.0 0 M V30 82 C 18.3977 -4.28342 0.0 0 M V30 83 C 17.4 -4.28316 0.0 0 M V30 84 C 18.8987 -5.14993 0.0 0 M V30 85 C 17.4031 -6.01997 0.0 0 M V30 86 C 18.4031 -6.01351 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 2 9 7 M V30 8 2 10 8 M V30 9 1 7 11 M V30 10 1 8 9 M V30 11 2 11 12 M V30 12 1 12 10 M V30 13 1 2 7 M V30 14 1 6 13 M V30 15 1 13 14 M V30 16 1 12 15 M V30 17 1 15 16 M V30 18 1 16 17 M V30 19 1 17 22 M V30 20 1 17 18 M V30 21 1 18 19 M V30 22 1 19 20 M V30 23 1 20 21 M V30 24 1 21 22 M V30 25 1 16 23 M V30 26 1 23 28 M V30 27 1 23 24 M V30 28 1 24 25 M V30 29 1 25 26 M V30 30 1 26 27 M V30 31 1 27 28 M V30 32 1 1 29 M V30 33 2 31 29 M V30 34 2 32 30 M V30 35 1 29 33 M V30 36 1 30 31 M V30 37 2 33 34 M V30 38 1 34 32 M V30 39 1 8 35 M V30 40 2 37 35 M V30 41 2 38 36 M V30 42 1 35 39 M V30 43 1 36 37 M V30 44 2 39 40 M V30 45 1 40 38 M V30 46 1 33 41 M V30 47 1 31 42 M V30 48 1 32 43 M V30 49 1 39 44 M V30 50 1 38 45 M V30 51 1 37 46 M V30 52 1 14 47 M V30 53 1 47 52 M V30 54 1 47 48 M V30 55 1 48 49 M V30 56 1 49 50 M V30 57 1 50 51 M V30 58 1 51 52 M V30 59 1 14 53 M V30 60 1 53 58 M V30 61 1 53 54 M V30 62 1 54 55 M V30 63 1 55 56 M V30 64 1 56 57 M V30 65 1 57 58 M V30 66 10 4 59 M V30 67 10 11 59 M V30 68 10 16 59 M V30 69 10 14 59 M V30 70 10 59 60 M V30 71 10 59 61 M V30 72 1 62 63 M V30 73 2 65 63 M V30 74 2 66 64 M V30 75 1 63 67 M V30 76 1 64 65 M V30 77 2 67 68 M V30 78 1 68 66 M V30 79 1 62 69 M V30 80 2 71 69 M V30 81 2 72 70 M V30 82 1 69 73 M V30 83 1 70 71 M V30 84 2 73 74 M V30 85 1 74 72 M V30 86 1 62 75 M V30 87 2 77 75 M V30 88 2 78 76 M V30 89 1 75 79 M V30 90 1 76 77 M V30 91 2 79 80 M V30 92 1 80 78 M V30 93 1 62 81 M V30 94 2 83 81 M V30 95 2 84 82 M V30 96 1 81 85 M V30 97 1 82 83 M V30 98 2 85 86 M V30 99 1 86 84 M V30 END BOND M V30 END CTAB M END

100758 +

-INDIGO-02092414492D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 46 51 0 0 0 M V30 BEGIN ATOM M V30 1 P 12.967 -0.825 0.0 0 CHG=-1 M V30 2 F 13.833 -0.325 0.0 0 M V30 3 F 12.101 -0.325 0.0 0 M V30 4 F 12.967 -1.825 0.0 0 M V30 5 F 13.833 -1.325 0.0 0 M V30 6 F 12.967 0.175 0.0 0 M V30 7 F 12.101 -1.325 0.0 0 M V30 8 P 13.05 -4.05 0.0 0 CHG=-1 M V30 9 F 13.916 -3.55 0.0 0 M V30 10 F 12.184 -3.55 0.0 0 M V30 11 F 13.05 -5.05 0.0 0 M V30 12 F 13.916 -4.55 0.0 0 M V30 13 F 13.05 -3.05 0.0 0 M V30 14 F 12.184 -4.55 0.0 0 M V30 15 C 3.85985 -2.25007 0.0 0 M V30 16 C 5.59015 -2.24959 0.0 0 M V30 17 C 4.72664 -1.74997 0.0 0 M V30 18 N 5.59015 -3.25053 0.0 0 M V30 19 C 3.85985 -3.25502 0.0 0 M V30 20 C 4.72882 -3.75003 0.0 0 M V30 21 C 4.72882 -4.75003 0.0 0 M V30 22 C 5.5954 -6.24769 0.0 0 M V30 23 N 5.59566 -5.25006 0.0 0 M V30 24 C 4.72889 -6.74875 0.0 0 M V30 25 C 3.85885 -5.25309 0.0 0 M V30 26 C 3.86531 -6.25314 0.0 0 M V30 27 C 9.97459 -1.75011 0.0 0 M V30 28 C 10.8402 -3.24836 0.0 0 M V30 29 C 10.8411 -2.25072 0.0 0 M V30 30 C 9.97332 -3.74883 0.0 0 M V30 31 C 9.10428 -2.25259 0.0 0 M V30 32 N 9.11008 -3.25265 0.0 0 M V30 33 C 9.97332 -4.74883 0.0 0 M V30 34 C 10.8399 -6.24649 0.0 0 M V30 35 C 10.8402 -5.24885 0.0 0 M V30 36 C 9.97339 -6.74754 0.0 0 M V30 37 N 9.10335 -5.25188 0.0 0 M V30 38 C 9.10981 -6.25194 0.0 0 M V30 39 C 8.24379 -6.75194 0.0 0 M V30 40 C 7.38006 -8.25125 0.0 0 M V30 41 C 8.24417 -7.75265 0.0 0 M V30 42 C 6.51288 -7.75136 0.0 0 M V30 43 N 7.37314 -6.25005 0.0 0 M V30 44 C 6.5103 -6.75567 0.0 0 M V30 45 Ir 7.35 -4.25 0.0 0 CHG=3 M V30 46 Cl 7.325 -2.775 0.0 0 CHG=-1 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 3 M V30 3 1 1 4 M V30 4 1 1 5 M V30 5 1 1 6 M V30 6 1 1 7 M V30 7 1 8 9 M V30 8 1 8 10 M V30 9 1 8 11 M V30 10 1 8 12 M V30 11 1 8 13 M V30 12 1 8 14 M V30 13 2 17 15 M V30 14 2 18 16 M V30 15 1 15 19 M V30 16 1 16 17 M V30 17 2 19 20 M V30 18 1 20 18 M V30 19 1 20 21 M V30 20 2 23 21 M V30 21 2 24 22 M V30 22 1 21 25 M V30 23 1 22 23 M V30 24 2 25 26 M V30 25 1 26 24 M V30 26 2 29 27 M V30 27 2 30 28 M V30 28 1 27 31 M V30 29 1 28 29 M V30 30 2 31 32 M V30 31 1 32 30 M V30 32 1 30 33 M V30 33 2 35 33 M V30 34 2 36 34 M V30 35 1 33 37 M V30 36 1 34 35 M V30 37 2 37 38 M V30 38 1 38 36 M V30 39 1 38 39 M V30 40 2 41 39 M V30 41 2 42 40 M V30 42 1 39 43 M V30 43 1 40 41 M V30 44 2 43 44 M V30 45 1 44 42 M V30 46 10 23 45 M V30 47 10 18 45 M V30 48 10 43 45 M V30 49 10 37 45 M V30 50 10 32 45 M V30 51 10 45 46 M V30 END BOND M V30 END CTAB M END

100759 +

-INDIGO-05192309532D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 7.28485 -4.85007 0.0 0 M V30 2 C 9.01515 -4.84959 0.0 0 M V30 3 C 8.15164 -4.34997 0.0 0 M V30 4 C 9.01515 -5.85053 0.0 0 M V30 5 C 7.28485 -5.85502 0.0 0 M V30 6 N 8.15382 -6.35003 0.0 0 M V30 7 C 6.41882 -6.35502 0.0 0 M V30 8 N 6.41882 -7.35502 0.0 0 M V30 9 C 9.88118 -6.35053 0.0 0 M V30 10 N 9.88118 -7.35053 0.0 0 M V30 11 C 5.5528 -5.85502 0.0 0 M V30 12 C 10.7472 -5.85053 0.0 0 M V30 13 N 7.15 -8.625 0.0 0 M V30 14 N 8.925 -8.625 0.0 0 M V30 15 C 5.71172 -8.06213 0.0 0 M V30 16 C 6.21172 -8.92815 0.0 0 M V30 17 C 9.86602 -8.95 0.0 0 M V30 18 C 10.3812 -8.21656 0.0 0 M V30 19 C 7.40882 -9.59093 0.0 0 M V30 20 C 8.66618 -9.59093 0.0 0 M V30 21 Co 8.125 -7.45 0.0 0 CHG=2 M V30 22 Cl 12.975 -3.075 0.0 0 M V30 23 O 12.975 -4.075 0.0 0 M V30 24 O 13.975 -3.075 0.0 0 M V30 25 O 11.975 -3.075 0.0 0 M V30 26 O 12.975 -2.075 0.0 0 CHG=-1 M V30 27 Cl 13.925 -5.1 0.0 0 M V30 28 O 13.925 -4.1 0.0 0 CHG=-1 M V30 29 O 14.925 -5.1 0.0 0 M V30 30 O 13.925 -6.1 0.0 0 M V30 31 O 12.925 -5.1 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 5 7 M V30 8 2 7 8 M V30 9 1 4 9 M V30 10 2 9 10 M V30 11 1 7 11 M V30 12 1 9 12 M V30 13 1 8 15 M V30 14 1 15 16 M V30 15 1 16 13 M V30 16 1 14 17 M V30 17 1 10 18 M V30 18 1 17 18 M V30 19 1 13 19 M V30 20 1 14 20 M V30 21 1 20 19 M V30 22 10 6 21 M V30 23 10 8 21 M V30 24 10 10 21 M V30 25 10 14 21 M V30 26 10 13 21 M V30 27 2 22 23 M V30 28 2 22 24 M V30 29 2 22 25 M V30 30 1 22 26 M V30 31 1 27 28 M V30 32 2 27 29 M V30 33 2 27 30 M V30 34 2 27 31 M V30 END BOND M V30 END CTAB M END +

100760 +

-INDIGO-05192310272D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.88485 -4.72507 0.0 0 M V30 2 C 6.61515 -4.72459 0.0 0 M V30 3 C 5.75164 -4.22497 0.0 0 M V30 4 N 6.61515 -5.72553 0.0 0 M V30 5 C 4.88485 -5.73002 0.0 0 M V30 6 C 5.75382 -6.22503 0.0 0 M V30 7 C 5.75382 -7.22503 0.0 0 M V30 8 C 6.6204 -8.7227 0.0 0 M V30 9 N 6.62066 -7.72506 0.0 0 M V30 10 C 5.75389 -9.22375 0.0 0 M V30 11 C 4.88385 -7.72809 0.0 0 M V30 12 C 4.89031 -8.72814 0.0 0 M V30 13 C 7.35985 -8.97507 0.0 0 M V30 14 C 9.09015 -8.97459 0.0 0 M V30 15 N 8.22664 -8.47497 0.0 0 M V30 16 C 9.09015 -9.97553 0.0 0 M V30 17 C 7.35985 -9.98002 0.0 0 M V30 18 C 8.22882 -10.475 0.0 0 M V30 19 C 9.95618 -8.47459 0.0 0 M V30 20 C 10.8199 -6.97528 0.0 0 M V30 21 N 9.95579 -7.47387 0.0 0 M V30 22 C 11.6871 -7.47517 0.0 0 M V30 23 C 10.8268 -8.97648 0.0 0 M V30 24 C 11.6897 -8.47085 0.0 0 M V30 25 Re 8.175 -6.775 0.0 0 CHG=1 M V30 26 C 8.175 -5.3 0.0 0 CHG=-1 M V30 27 C 9.56603 -5.975 0.0 0 CHG=-1 M V30 28 O 8.175 -4.3 0.0 0 CHG=1 M V30 29 O 10.4321 -5.475 0.0 0 CHG=1 M V30 30 S 14.2464 -6.03834 0.0 0 M V30 31 O 15.1125 -5.53834 0.0 0 M V30 32 O 14.7464 -6.90437 0.0 0 M V30 33 O 13.3804 -6.53834 0.0 0 CHG=-1 M V30 34 C 13.7464 -5.17232 0.0 0 M V30 35 F 14.4536 -4.46521 0.0 0 M V30 36 F 13.2464 -4.30629 0.0 0 M V30 37 F 12.8804 -5.67232 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 6 7 M V30 8 2 9 7 M V30 9 2 10 8 M V30 10 1 7 11 M V30 11 1 8 9 M V30 12 2 11 12 M V30 13 1 12 10 M V30 14 2 15 13 M V30 15 2 16 14 M V30 16 1 13 17 M V30 17 1 14 15 M V30 18 2 17 18 M V30 19 1 18 16 M V30 20 1 14 19 M V30 21 2 21 19 M V30 22 2 22 20 M V30 23 1 19 23 M V30 24 1 20 21 M V30 25 2 23 24 M V30 26 1 24 22 M V30 27 10 4 25 M V30 28 10 9 25 M V30 29 10 15 25 M V30 30 10 21 25 M V30 31 10 25 26 M V30 32 10 25 27 M V30 33 3 26 28 M V30 34 3 27 29 M V30 35 2 30 31 M V30 36 2 30 32 M V30 37 1 30 33 M V30 38 1 30 34 M V30 39 1 34 35 M V30 40 1 34 36 M V30 41 1 34 37 M V30 END BOND M V30 END CTAB M END

100761 +

-INDIGO-02262415052D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.83485 -4.47507 0.0 0 M V30 2 C 6.56515 -4.47459 0.0 0 M V30 3 C 5.70164 -3.97497 0.0 0 M V30 4 C 6.56515 -5.47553 0.0 0 M V30 5 C 4.83485 -5.48002 0.0 0 M V30 6 C 5.70382 -5.97503 0.0 0 M V30 7 N 7.42965 -3.97621 0.0 0 M V30 8 C 8.29683 -4.47655 0.0 0 M V30 9 O 7.4358 -5.97787 0.0 0 M V30 10 C 8.29903 -5.47246 0.0 0 M V30 11 C 9.15588 -3.97878 0.0 0 M V30 12 C 10.0198 -4.47469 0.0 0 M V30 13 C 9.16641 -5.97035 0.0 0 M V30 14 C 10.0242 -5.46559 0.0 0 M V30 15 C 7.42965 -2.97621 0.0 0 M V30 16 C 6.56307 -1.47855 0.0 0 M V30 17 C 6.56281 -2.47619 0.0 0 M V30 18 C 7.42958 -0.977499 0.0 0 M V30 19 C 8.29962 -2.47316 0.0 0 M V30 20 C 8.29316 -1.4731 0.0 0 M V30 21 C 7.42764 0.0151224 0.0 0 M V30 22 C 8.28869 0.515563 0.0 0 M V30 23 C 9.15765 -0.970661 0.0 0 M V30 24 C 9.14902 0.0243512 0.0 0 M V30 25 C 3.96882 -5.98002 0.0 0 M V30 26 C 3.1051 -7.47933 0.0 0 M V30 27 C 3.96921 -6.98073 0.0 0 M V30 28 C 2.23792 -6.97944 0.0 0 M V30 29 C 3.09818 -5.47813 0.0 0 M V30 30 C 2.23534 -5.98375 0.0 0 M V30 31 C 10.8902 -5.96559 0.0 0 M V30 32 C 12.6205 -5.96394 0.0 0 M V30 33 C 11.7567 -5.4649 0.0 0 M V30 34 C 12.6212 -6.96488 0.0 0 M V30 35 C 10.8909 -6.97053 0.0 0 M V30 36 C 11.7602 -7.46496 0.0 0 M V30 37 O 1.3719 -7.47944 0.0 0 M V30 38 O 13.4872 -7.46488 0.0 0 M V30 39 C 0.505873 -6.97944 0.0 0 M V30 40 C 13.4872 -8.46488 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 8 7 M V30 8 1 4 9 M V30 9 1 7 2 M V30 10 1 9 10 M V30 11 2 10 8 M V30 12 2 12 11 M V30 13 1 10 13 M V30 14 1 11 8 M V30 15 2 13 14 M V30 16 1 14 12 M V30 17 1 7 15 M V30 18 1 17 15 M V30 19 1 18 16 M V30 20 2 15 19 M V30 21 2 16 17 M V30 22 1 19 20 M V30 23 2 20 18 M V30 24 2 22 21 M V30 25 1 20 23 M V30 26 1 21 18 M V30 27 2 23 24 M V30 28 1 24 22 M V30 29 1 5 25 M V30 30 2 27 25 M V30 31 2 28 26 M V30 32 1 25 29 M V30 33 1 26 27 M V30 34 2 29 30 M V30 35 1 30 28 M V30 36 1 14 31 M V30 37 2 33 31 M V30 38 2 34 32 M V30 39 1 31 35 M V30 40 1 32 33 M V30 41 2 35 36 M V30 42 1 36 34 M V30 43 1 28 37 M V30 44 1 34 38 M V30 45 1 37 39 M V30 46 1 38 40 M V30 END BOND M V30 END CTAB M END

100762 +

-INDIGO-06262311232D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 52 60 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.65985 -5.85007 0.0 0 M V30 2 C 7.39015 -5.84959 0.0 0 M V30 3 C 6.52664 -5.34997 0.0 0 M V30 4 C 7.39015 -6.85053 0.0 0 M V30 5 C 5.65985 -6.85502 0.0 0 M V30 6 C 6.52882 -7.35003 0.0 0 M V30 7 N 8.25465 -5.35121 0.0 0 M V30 8 C 9.12183 -5.85155 0.0 0 M V30 9 O 8.2608 -7.35287 0.0 0 M V30 10 C 9.12403 -6.84746 0.0 0 M V30 11 C 9.98088 -5.35378 0.0 0 M V30 12 C 10.8448 -5.84969 0.0 0 M V30 13 C 9.99141 -7.34535 0.0 0 M V30 14 C 10.8492 -6.84059 0.0 0 M V30 15 C 4.79382 -7.35502 0.0 0 M V30 16 C 3.9301 -8.85433 0.0 0 M V30 17 C 4.79421 -8.35573 0.0 0 M V30 18 C 3.06292 -8.35444 0.0 0 M V30 19 C 3.92318 -6.85313 0.0 0 M V30 20 C 3.06034 -7.35875 0.0 0 M V30 21 C 2.1969 -8.85444 0.0 0 M V30 22 C 1.33317 -10.3537 0.0 0 M V30 23 C 2.19728 -9.85515 0.0 0 M V30 24 C 0.465993 -9.85385 0.0 0 M V30 25 C 1.32625 -8.35255 0.0 0 M V30 26 C 0.463409 -8.85817 0.0 0 M V30 27 C 11.7152 -7.34059 0.0 0 M V30 28 C 13.4455 -7.33894 0.0 0 M V30 29 C 12.5817 -6.8399 0.0 0 M V30 30 C 13.4462 -8.33988 0.0 0 M V30 31 C 11.7159 -8.34553 0.0 0 M V30 32 C 12.5852 -8.83996 0.0 0 M V30 33 C 14.3122 -8.83988 0.0 0 M V30 34 C 16.0425 -8.83824 0.0 0 M V30 35 C 15.1787 -8.3392 0.0 0 M V30 36 C 16.0432 -9.83918 0.0 0 M V30 37 C 14.3129 -9.84483 0.0 0 M V30 38 C 15.1822 -10.3393 0.0 0 M V30 39 C 8.25465 -4.35121 0.0 0 M V30 40 C 7.38807 -2.85355 0.0 0 M V30 41 C 7.38781 -3.85119 0.0 0 M V30 42 C 8.25458 -2.3525 0.0 0 M V30 43 C 9.12462 -3.84816 0.0 0 M V30 44 C 9.11816 -2.8481 0.0 0 M V30 45 C 8.25264 -1.35988 0.0 0 M V30 46 C 9.11369 -0.859437 0.0 0 M V30 47 C 9.98265 -2.34566 0.0 0 M V30 48 C 9.97402 -1.35065 0.0 0 M V30 49 C 16.9092 -10.3392 0.0 0 M V30 50 C -0.400033 -10.3539 0.0 0 M V30 51 N 17.7752 -10.8392 0.0 0 M V30 52 N -1.26606 -10.8539 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 8 7 M V30 8 1 4 9 M V30 9 1 7 2 M V30 10 1 9 10 M V30 11 2 10 8 M V30 12 2 12 11 M V30 13 1 10 13 M V30 14 1 11 8 M V30 15 2 13 14 M V30 16 1 14 12 M V30 17 1 5 15 M V30 18 2 17 15 M V30 19 2 18 16 M V30 20 1 15 19 M V30 21 1 16 17 M V30 22 2 19 20 M V30 23 1 20 18 M V30 24 1 18 21 M V30 25 2 23 21 M V30 26 2 24 22 M V30 27 1 21 25 M V30 28 1 22 23 M V30 29 2 25 26 M V30 30 1 26 24 M V30 31 1 14 27 M V30 32 2 29 27 M V30 33 2 30 28 M V30 34 1 27 31 M V30 35 1 28 29 M V30 36 2 31 32 M V30 37 1 32 30 M V30 38 1 30 33 M V30 39 2 35 33 M V30 40 2 36 34 M V30 41 1 33 37 M V30 42 1 34 35 M V30 43 2 37 38 M V30 44 1 38 36 M V30 45 1 7 39 M V30 46 1 41 39 M V30 47 1 42 40 M V30 48 2 39 43 M V30 49 2 40 41 M V30 50 1 43 44 M V30 51 2 44 42 M V30 52 2 46 45 M V30 53 1 44 47 M V30 54 1 45 42 M V30 55 2 47 48 M V30 56 1 48 46 M V30 57 1 36 49 M V30 58 1 24 50 M V30 59 3 49 51 M V30 60 3 50 52 M V30 END BOND M V30 END CTAB M END

100763 +

-INDIGO-02262415062D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 50 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.30985 -5.47507 0.0 0 M V30 2 C 8.04015 -5.47459 0.0 0 M V30 3 C 7.17664 -4.97497 0.0 0 M V30 4 C 8.04015 -6.47553 0.0 0 M V30 5 C 6.30985 -6.48002 0.0 0 M V30 6 C 7.17882 -6.97503 0.0 0 M V30 7 N 8.90465 -4.97621 0.0 0 M V30 8 C 9.77183 -5.47655 0.0 0 M V30 9 O 8.9108 -6.97787 0.0 0 M V30 10 C 9.77403 -6.47246 0.0 0 M V30 11 C 10.6309 -4.97878 0.0 0 M V30 12 C 11.4948 -5.47469 0.0 0 M V30 13 C 10.6414 -6.97035 0.0 0 M V30 14 C 11.4992 -6.46559 0.0 0 M V30 15 C 8.90465 -3.97621 0.0 0 M V30 16 C 8.03807 -2.47855 0.0 0 M V30 17 C 8.03781 -3.47619 0.0 0 M V30 18 C 8.90458 -1.9775 0.0 0 M V30 19 C 9.77462 -3.47316 0.0 0 M V30 20 C 9.76816 -2.4731 0.0 0 M V30 21 C 8.90264 -0.984878 0.0 0 M V30 22 C 9.76369 -0.484437 0.0 0 M V30 23 C 10.6326 -1.97066 0.0 0 M V30 24 C 10.624 -0.975649 0.0 0 M V30 25 C 5.44382 -6.98002 0.0 0 M V30 26 C 4.5801 -8.47933 0.0 0 M V30 27 C 5.44421 -7.98073 0.0 0 M V30 28 C 3.71292 -7.97944 0.0 0 M V30 29 C 4.57318 -6.47813 0.0 0 M V30 30 C 3.71034 -6.98375 0.0 0 M V30 31 C 12.3652 -6.96559 0.0 0 M V30 32 C 14.0955 -6.96394 0.0 0 M V30 33 C 13.2317 -6.4649 0.0 0 M V30 34 C 14.0962 -7.96488 0.0 0 M V30 35 C 12.3659 -7.97053 0.0 0 M V30 36 C 13.2352 -8.46496 0.0 0 M V30 37 C 2.8469 -8.47944 0.0 0 M V30 38 C 14.9622 -8.46488 0.0 0 M V30 39 F 1.98087 -7.97944 0.0 0 M V30 40 F 2.8469 -9.47944 0.0 0 M V30 41 F 1.98087 -8.97944 0.0 0 M V30 42 F 14.9622 -9.46488 0.0 0 M V30 43 F 15.8282 -7.96489 0.0 0 M V30 44 F 15.8282 -8.96488 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 8 7 M V30 8 1 4 9 M V30 9 1 7 2 M V30 10 1 9 10 M V30 11 2 10 8 M V30 12 2 12 11 M V30 13 1 10 13 M V30 14 1 11 8 M V30 15 2 13 14 M V30 16 1 14 12 M V30 17 1 7 15 M V30 18 1 17 15 M V30 19 1 18 16 M V30 20 2 15 19 M V30 21 2 16 17 M V30 22 1 19 20 M V30 23 2 20 18 M V30 24 2 22 21 M V30 25 1 20 23 M V30 26 1 21 18 M V30 27 2 23 24 M V30 28 1 24 22 M V30 29 1 5 25 M V30 30 2 27 25 M V30 31 2 28 26 M V30 32 1 25 29 M V30 33 1 26 27 M V30 34 2 29 30 M V30 35 1 30 28 M V30 36 1 14 31 M V30 37 2 33 31 M V30 38 2 34 32 M V30 39 1 31 35 M V30 40 1 32 33 M V30 41 2 35 36 M V30 42 1 36 34 M V30 43 1 28 37 M V30 44 1 34 38 M V30 45 1 37 39 M V30 46 1 37 40 M V30 47 1 37 41 M V30 48 1 38 42 M V30 49 1 38 43 M V30 50 1 38 44 M V30 END BOND M V30 END CTAB M END

100764 +

-INDIGO-06262311282D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 62 72 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.59963 -6.59921 0.0 0 M V30 2 C 5.73406 -5.10096 0.0 0 M V30 3 C 5.73313 -6.0986 0.0 0 M V30 4 C 6.6009 -4.60049 0.0 0 M V30 5 C 7.46994 -6.09673 0.0 0 M V30 6 C 7.46414 -5.09667 0.0 0 M V30 7 N 8.32499 -4.59374 0.0 0 M V30 8 C 9.1943 -5.08861 0.0 0 M V30 9 O 8.34272 -6.59359 0.0 0 M V30 10 C 9.20227 -6.08363 0.0 0 M V30 11 C 10.0497 -4.58631 0.0 0 M V30 12 C 10.9157 -5.07678 0.0 0 M V30 13 C 10.0718 -6.57607 0.0 0 M V30 14 C 10.9259 -6.06678 0.0 0 M V30 15 C 8.32499 -3.59374 0.0 0 M V30 16 C 7.45842 -2.09607 0.0 0 M V30 17 C 7.45816 -3.09371 0.0 0 M V30 18 C 8.32492 -1.59502 0.0 0 M V30 19 C 9.19496 -3.09068 0.0 0 M V30 20 C 9.1885 -2.09063 0.0 0 M V30 21 C 8.32299 -0.602401 0.0 0 M V30 22 C 9.18403 -0.10196 0.0 0 M V30 23 C 10.053 -1.58818 0.0 0 M V30 24 C 10.0444 -0.593172 0.0 0 M V30 25 C 4.8671 -6.5986 0.0 0 M V30 26 C 4.00338 -8.09791 0.0 0 M V30 27 C 4.86748 -7.59931 0.0 0 M V30 28 C 3.1362 -7.59802 0.0 0 M V30 29 C 3.99646 -6.09671 0.0 0 M V30 30 C 3.13362 -6.60233 0.0 0 M V30 31 C 11.7919 -6.56678 0.0 0 M V30 32 C 13.5222 -6.56513 0.0 0 M V30 33 C 12.6583 -6.06609 0.0 0 M V30 34 C 13.5229 -7.56608 0.0 0 M V30 35 C 11.7926 -7.57173 0.0 0 M V30 36 C 12.6619 -8.06616 0.0 0 M V30 37 N 14.3889 -8.06608 0.0 0 M V30 38 N 2.27017 -8.09802 0.0 0 M V30 39 C 2.27017 -9.09802 0.0 0 M V30 40 C 3.13675 -10.5957 0.0 0 M V30 41 C 3.13701 -9.59804 0.0 0 M V30 42 C 2.27024 -11.0967 0.0 0 M V30 43 C 1.4002 -9.60107 0.0 0 M V30 44 C 1.40666 -10.6011 0.0 0 M V30 45 C 1.40415 -7.59802 0.0 0 M V30 46 C -0.326153 -7.59966 0.0 0 M V30 47 C 0.537695 -8.0987 0.0 0 M V30 48 C -0.326824 -6.59872 0.0 0 M V30 49 C 1.40347 -6.59307 0.0 0 M V30 50 C 0.534171 -6.09864 0.0 0 M V30 51 C 15.2549 -7.56608 0.0 0 M V30 52 C 16.1186 -6.06677 0.0 0 M V30 53 C 15.2545 -6.56536 0.0 0 M V30 54 C 16.9858 -6.56666 0.0 0 M V30 55 C 16.1256 -8.06797 0.0 0 M V30 56 C 16.9884 -7.56234 0.0 0 M V30 57 C 14.3889 -9.06608 0.0 0 M V30 58 C 15.2555 -10.5637 0.0 0 M V30 59 C 15.2557 -9.5661 0.0 0 M V30 60 C 14.389 -11.0648 0.0 0 M V30 61 C 13.5189 -9.56913 0.0 0 M V30 62 C 13.5254 -10.5692 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 8 7 M V30 8 1 5 9 M V30 9 1 7 6 M V30 10 1 9 10 M V30 11 2 10 8 M V30 12 2 12 11 M V30 13 1 10 13 M V30 14 1 11 8 M V30 15 2 13 14 M V30 16 1 14 12 M V30 17 1 7 15 M V30 18 1 17 15 M V30 19 1 18 16 M V30 20 2 15 19 M V30 21 2 16 17 M V30 22 1 19 20 M V30 23 2 20 18 M V30 24 2 22 21 M V30 25 1 20 23 M V30 26 1 21 18 M V30 27 2 23 24 M V30 28 1 24 22 M V30 29 1 3 25 M V30 30 2 27 25 M V30 31 2 28 26 M V30 32 1 25 29 M V30 33 1 26 27 M V30 34 2 29 30 M V30 35 1 30 28 M V30 36 1 14 31 M V30 37 2 33 31 M V30 38 2 34 32 M V30 39 1 31 35 M V30 40 1 32 33 M V30 41 2 35 36 M V30 42 1 36 34 M V30 43 1 34 37 M V30 44 1 28 38 M V30 45 1 38 39 M V30 46 2 41 39 M V30 47 2 42 40 M V30 48 1 39 43 M V30 49 1 40 41 M V30 50 2 43 44 M V30 51 1 44 42 M V30 52 1 38 45 M V30 53 2 47 45 M V30 54 2 48 46 M V30 55 1 45 49 M V30 56 1 46 47 M V30 57 2 49 50 M V30 58 1 50 48 M V30 59 1 37 51 M V30 60 2 53 51 M V30 61 2 54 52 M V30 62 1 51 55 M V30 63 1 52 53 M V30 64 2 55 56 M V30 65 1 56 54 M V30 66 1 37 57 M V30 67 2 59 57 M V30 68 2 60 58 M V30 69 1 57 61 M V30 70 1 58 59 M V30 71 2 61 62 M V30 72 1 62 60 M V30 END BOND M V30 END CTAB M END

100765 +

-INDIGO-06262311322D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 56 68 0 0 0 M V30 BEGIN ATOM M V30 1 C 8.25985 -5.57507 0.0 0 M V30 2 C 9.99015 -5.57459 0.0 0 M V30 3 C 9.12664 -5.07497 0.0 0 M V30 4 C 9.99015 -6.57553 0.0 0 M V30 5 C 8.25985 -6.58002 0.0 0 M V30 6 C 9.12882 -7.07503 0.0 0 M V30 7 O 7.3919 -7.08039 0.0 0 M V30 8 C 6.52124 -6.57805 0.0 0 M V30 9 N 7.38572 -5.07073 0.0 0 M V30 10 C 6.51903 -5.57816 0.0 0 M V30 11 C 5.65876 -7.07782 0.0 0 M V30 12 C 4.79138 -6.57992 0.0 0 M V30 13 C 5.64818 -5.07827 0.0 0 M V30 14 C 4.78697 -5.58506 0.0 0 M V30 15 C 7.38572 -4.07073 0.0 0 M V30 16 C 6.51914 -2.57307 0.0 0 M V30 17 C 6.51888 -3.5707 0.0 0 M V30 18 C 7.38565 -2.07201 0.0 0 M V30 19 C 8.25569 -3.56767 0.0 0 M V30 20 C 8.24922 -2.56762 0.0 0 M V30 21 C 7.38371 -1.07939 0.0 0 M V30 22 C 8.24476 -0.578953 0.0 0 M V30 23 C 9.11372 -2.06518 0.0 0 M V30 24 C 9.10508 -1.07016 0.0 0 M V30 25 C 3.92535 -7.07992 0.0 0 M V30 26 C 3.06162 -8.57923 0.0 0 M V30 27 C 3.92573 -8.08064 0.0 0 M V30 28 C 2.19445 -8.07934 0.0 0 M V30 29 C 3.05471 -6.57803 0.0 0 M V30 30 C 2.19186 -7.08366 0.0 0 M V30 31 C 3.06165 -9.57709 0.0 0 M V30 32 C 2.19509 -10.0785 0.0 0 M V30 33 C 1.32442 -8.58276 0.0 0 M V30 34 C 1.33117 -9.58304 0.0 0 M V30 35 C 4.7866 -8.5787 0.0 0 M V30 36 C 4.78663 -9.57656 0.0 0 M V30 37 C 3.92796 -10.0745 0.0 0 M V30 38 C 3.92823 -11.0748 0.0 0 M V30 39 C 3.06172 -11.5758 0.0 0 M V30 40 C 2.19814 -11.0802 0.0 0 M V30 41 C 10.8562 -7.07553 0.0 0 M V30 42 C 12.5865 -7.07389 0.0 0 M V30 43 C 11.7226 -6.57484 0.0 0 M V30 44 C 12.5871 -8.07483 0.0 0 M V30 45 C 10.8568 -8.08048 0.0 0 M V30 46 C 11.7262 -8.57491 0.0 0 M V30 47 C 11.732 -9.57189 0.0 0 M V30 48 C 10.8691 -10.0779 0.0 0 M V30 49 C 9.99051 -8.58849 0.0 0 M V30 50 C 10.003 -9.58785 0.0 0 M V30 51 C 13.4478 -8.56946 0.0 0 M V30 52 C 13.4506 -9.56537 0.0 0 M V30 53 C 12.5951 -10.0648 0.0 0 M V30 54 C 12.5985 -11.0696 0.0 0 M V30 55 C 11.732 -11.5706 0.0 0 M V30 56 C 10.8684 -11.075 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 3 1 M V30 2 1 4 2 M V30 3 2 1 5 M V30 4 2 2 3 M V30 5 1 5 6 M V30 6 2 6 4 M V30 7 1 8 7 M V30 8 1 1 9 M V30 9 1 7 5 M V30 10 1 9 10 M V30 11 2 10 8 M V30 12 2 12 11 M V30 13 1 10 13 M V30 14 1 11 8 M V30 15 2 13 14 M V30 16 1 14 12 M V30 17 1 9 15 M V30 18 1 17 15 M V30 19 1 18 16 M V30 20 2 15 19 M V30 21 2 16 17 M V30 22 1 19 20 M V30 23 2 20 18 M V30 24 2 22 21 M V30 25 1 20 23 M V30 26 1 21 18 M V30 27 2 23 24 M V30 28 1 24 22 M V30 29 1 12 25 M V30 30 1 27 25 M V30 31 1 28 26 M V30 32 2 25 29 M V30 33 2 26 27 M V30 34 1 29 30 M V30 35 2 30 28 M V30 36 1 32 31 M V30 37 1 28 33 M V30 38 1 31 26 M V30 39 2 33 34 M V30 40 1 34 32 M V30 41 2 36 35 M V30 42 1 35 27 M V30 43 2 31 37 M V30 44 1 37 36 M V30 45 2 39 38 M V30 46 1 40 39 M V30 47 1 38 37 M V30 48 2 32 40 M V30 49 1 4 41 M V30 50 1 43 41 M V30 51 1 44 42 M V30 52 2 41 45 M V30 53 2 42 43 M V30 54 1 45 46 M V30 55 2 46 44 M V30 56 1 48 47 M V30 57 1 45 49 M V30 58 1 47 46 M V30 59 2 49 50 M V30 60 1 50 48 M V30 61 2 52 51 M V30 62 1 51 44 M V30 63 2 47 53 M V30 64 1 53 52 M V30 65 2 55 54 M V30 66 1 56 55 M V30 67 1 54 53 M V30 68 2 48 56 M V30 END BOND M V30 END CTAB M END

100771 +

-INDIGO-07122310312D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 73 78 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.63485 -4.77507 0.0 0 M V30 2 C 7.36515 -4.77459 0.0 0 M V30 3 C 6.50164 -4.27497 0.0 0 M V30 4 C 7.36515 -5.77553 0.0 0 M V30 5 C 5.63485 -5.78002 0.0 0 M V30 6 C 6.50382 -6.27503 0.0 0 M V30 7 C 4.77164 -6.28507 0.0 0 M V30 8 C 4.77741 -7.28512 0.0 0 M V30 9 C 5.64638 -7.78014 0.0 0 M V30 10 C 6.50959 -7.27509 0.0 0 M V30 11 C 5.65152 -8.77712 0.0 0 M V30 12 C 4.78828 -9.28253 0.0 0 M V30 13 C 3.91073 -7.79255 0.0 0 M V30 14 C 3.92259 -8.79192 0.0 0 M V30 15 O 8.23166 -6.2747 0.0 0 CHG=-1 M V30 16 O 8.23141 -4.27499 0.0 0 CHG=-1 M V30 17 O 4.7689 -4.27495 0.0 0 M V30 18 O 7.37848 -7.77008 0.0 0 M V30 19 O 3.90275 -5.79007 0.0 0 M V30 20 C 13.0345 -5.77638 0.0 0 M V30 21 C 11.3039 -5.77686 0.0 0 M V30 22 C 12.1675 -6.27657 0.0 0 M V30 23 C 11.3039 -4.77575 0.0 0 M V30 24 C 13.0345 -4.77126 0.0 0 M V30 25 C 12.1653 -4.27617 0.0 0 M V30 26 C 13.8978 -4.26613 0.0 0 M V30 27 C 13.892 -3.26591 0.0 0 M V30 28 C 13.0229 -2.77081 0.0 0 M V30 29 C 12.1596 -3.27594 0.0 0 M V30 30 C 13.0178 -1.77366 0.0 0 M V30 31 C 13.8812 -1.26817 0.0 0 M V30 32 C 14.7589 -2.75839 0.0 0 M V30 33 C 14.747 -1.75886 0.0 0 M V30 34 O 10.4372 -4.2765 0.0 0 CHG=-1 M V30 35 O 10.4375 -6.27654 0.0 0 CHG=-1 M V30 36 O 13.9006 -6.27658 0.0 0 M V30 37 O 11.2905 -2.78087 0.0 0 M V30 38 O 14.7668 -4.76121 0.0 0 M V30 39 Cu 9.225 -5.225 0.0 0 CHG=2 M V30 40 C 19.9732 -4.4875 0.0 0 M V30 41 N 20.8393 -3.9875 0.0 0 CHG=1 M V30 42 C 21.7053 -4.4875 0.0 0 M V30 43 C 20.8393 -2.9875 0.0 0 M V30 44 C 19.9732 -3.4875 0.0 0 M V30 45 C 21.7053 -2.4875 0.0 0 M V30 46 C 21.7053 -1.4875 0.0 0 M V30 47 C 22.5713 -0.9875 0.0 0 M V30 48 C 21.7053 -5.4875 0.0 0 M V30 49 C 22.5713 -5.9875 0.0 0 M V30 50 C 22.5713 -6.9875 0.0 0 M V30 51 C 19.1072 -3.9875 0.0 0 M V30 52 C 18.2412 -4.4875 0.0 0 M V30 53 C 17.3752 -3.9875 0.0 0 M V30 54 C 19.9732 -2.4875 0.0 0 M V30 55 C 19.1072 -1.9875 0.0 0 M V30 56 C 19.1072 -0.9875 0.0 0 M V30 57 C 17.875 -10.2688 0.0 0 M V30 58 N 18.741 -9.76875 0.0 0 CHG=1 M V30 59 C 19.607 -10.2688 0.0 0 M V30 60 C 18.741 -8.76875 0.0 0 M V30 61 C 17.875 -9.26875 0.0 0 M V30 62 C 19.607 -8.26875 0.0 0 M V30 63 C 19.607 -7.26875 0.0 0 M V30 64 C 20.4731 -6.76875 0.0 0 M V30 65 C 19.607 -11.2688 0.0 0 M V30 66 C 20.4731 -11.7688 0.0 0 M V30 67 C 20.4731 -12.7688 0.0 0 M V30 68 C 17.009 -9.76875 0.0 0 M V30 69 C 16.143 -10.2688 0.0 0 M V30 70 C 15.2769 -9.76875 0.0 0 M V30 71 C 17.875 -8.26875 0.0 0 M V30 72 C 17.009 -7.76875 0.0 0 M V30 73 C 17.009 -6.76875 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 5 7 M V30 8 1 7 8 M V30 9 2 8 9 M V30 10 1 9 10 M V30 11 1 10 6 M V30 12 2 12 11 M V30 13 1 8 13 M V30 14 1 11 9 M V30 15 2 13 14 M V30 16 1 14 12 M V30 17 1 4 15 M V30 18 1 2 16 M V30 19 1 1 17 M V30 20 2 10 18 M V30 21 2 7 19 M V30 22 1 22 20 M V30 23 1 23 21 M V30 24 2 20 24 M V30 25 2 21 22 M V30 26 1 24 25 M V30 27 2 25 23 M V30 28 1 24 26 M V30 29 1 26 27 M V30 30 2 27 28 M V30 31 1 28 29 M V30 32 1 29 25 M V30 33 2 31 30 M V30 34 1 27 32 M V30 35 1 30 28 M V30 36 2 32 33 M V30 37 1 33 31 M V30 38 1 23 34 M V30 39 1 21 35 M V30 40 1 20 36 M V30 41 2 29 37 M V30 42 2 26 38 M V30 43 8 16 39 M V30 44 8 39 34 M V30 45 8 39 35 M V30 46 8 39 15 M V30 47 1 40 41 M V30 48 1 41 42 M V30 49 1 41 43 M V30 50 1 41 44 M V30 51 1 43 45 M V30 52 1 45 46 M V30 53 1 46 47 M V30 54 1 42 48 M V30 55 1 48 49 M V30 56 1 49 50 M V30 57 1 40 51 M V30 58 1 51 52 M V30 59 1 52 53 M V30 60 1 44 54 M V30 61 1 54 55 M V30 62 1 55 56 M V30 63 1 57 58 M V30 64 1 58 59 M V30 65 1 58 60 M V30 66 1 58 61 M V30 67 1 60 62 M V30 68 1 62 63 M V30 69 1 63 64 M V30 70 1 59 65 M V30 71 1 65 66 M V30 72 1 66 67 M V30 73 1 57 68 M V30 74 1 68 69 M V30 75 1 69 70 M V30 76 1 61 71 M V30 77 1 71 72 M V30 78 1 72 73 M V30 END BOND M V30 END CTAB M END

Molecule collection 100772 +

-INDIGO-01112413302D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 47 0 0 0 M V30 BEGIN ATOM M V30 1 Cl 10.925 -1.975 0.0 0 CHG=-1 M V30 2 C 7.95985 -2.27507 0.0 0 M V30 3 C 9.69015 -2.27459 0.0 0 M V30 4 C 8.82664 -1.77497 0.0 0 M V30 5 C 9.69015 -3.27553 0.0 0 M V30 6 C 7.95985 -3.28002 0.0 0 M V30 7 N 8.82882 -3.77503 0.0 0 M V30 8 N 7.09528 -3.78253 0.0 0 M V30 9 N 10.5567 -3.7747 0.0 0 M V30 10 P 7.09528 -4.78253 0.0 0 M V30 11 P 10.5567 -4.7747 0.0 0 M V30 12 R# 11.4227 -3.2747 0.0 0 RGROUPS=(1 1) M V30 13 R# 6.22925 -3.28253 0.0 0 RGROUPS=(1 1) M V30 14 Ru 8.825 -4.85 0.0 0 CHG=1 M V30 15 C 11.5226 -4.51588 0.0 0 M V30 16 C 6.12935 -4.52371 0.0 0 M V30 17 C 12.745 -3.29121 0.0 0 M V30 18 C 11.7813 -3.54917 0.0 0 M V30 19 C 13.4532 -3.99851 0.0 0 M V30 20 C 12.2337 -5.22601 0.0 0 M V30 21 C 13.198 -4.96093 0.0 0 M V30 22 C 4.45844 -4.97313 0.0 0 M V30 23 C 5.42201 -5.23159 0.0 0 M V30 24 C 4.19873 -4.00647 0.0 0 M V30 25 C 5.8686 -3.55318 0.0 0 M V30 26 C 4.90095 -3.30059 0.0 0 M V30 27 C 6.59528 -5.64856 0.0 0 M V30 28 C 6.59693 -7.37886 0.0 0 M V30 29 C 7.09597 -6.51501 0.0 0 M V30 30 C 5.59598 -7.37953 0.0 0 M V30 31 C 5.59033 -5.64923 0.0 0 M V30 32 C 5.0959 -6.51853 0.0 0 M V30 33 C 11.0567 -5.64073 0.0 0 M V30 34 C 12.556 -6.50445 0.0 0 M V30 35 C 12.0574 -5.64034 0.0 0 M V30 36 C 12.0561 -7.37163 0.0 0 M V30 37 C 10.5548 -6.51137 0.0 0 M V30 38 C 11.0604 -7.37421 0.0 0 M V30 39 C 8.225 -5.96603 0.0 0 CHG=-1 M V30 40 C 9.45 -5.96603 0.0 0 CHG=-1 M V30 41 O 7.725 -6.83205 0.0 0 CHG=1 M V30 42 O 9.95 -6.83205 0.0 0 CHG=1 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 4 2 M V30 2 2 5 3 M V30 3 1 2 6 M V30 4 1 3 4 M V30 5 2 6 7 M V30 6 1 7 5 M V30 7 1 6 8 M V30 8 1 5 9 M V30 9 1 8 10 M V30 10 1 9 11 M V30 11 1 9 12 M V30 12 1 8 13 M V30 13 10 10 14 M V30 14 10 7 14 M V30 15 10 11 14 M V30 16 1 11 15 M V30 17 1 10 16 M V30 18 2 18 15 M V30 19 2 19 17 M V30 20 1 15 20 M V30 21 1 17 18 M V30 22 2 20 21 M V30 23 1 21 19 M V30 24 2 23 16 M V30 25 2 24 22 M V30 26 1 16 25 M V30 27 1 22 23 M V30 28 2 25 26 M V30 29 1 26 24 M V30 30 1 10 27 M V30 31 2 29 27 M V30 32 2 30 28 M V30 33 1 27 31 M V30 34 1 28 29 M V30 35 2 31 32 M V30 36 1 32 30 M V30 37 1 11 33 M V30 38 2 35 33 M V30 39 2 36 34 M V30 40 1 33 37 M V30 41 1 34 35 M V30 42 2 37 38 M V30 43 1 38 36 M V30 44 10 14 39 M V30 45 10 14 40 M V30 46 3 39 41 M V30 47 3 40 42 M V30 END BOND M V30 END CTAB M END

100776 +

-INDIGO-12132414072D 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 Co -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

100781 +

-INDIGO-07282314582D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 29 30 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.65985 -3.35007 0.0 0 M V30 2 C 6.39015 -3.34959 0.0 0 M V30 3 C 5.52664 -2.84997 0.0 0 M V30 4 N 6.39015 -4.35053 0.0 0 M V30 5 C 4.65985 -4.35502 0.0 0 M V30 6 C 5.52882 -4.85003 0.0 0 M V30 7 C 5.53268 -5.85003 0.0 0 M V30 8 C 6.40503 -7.34433 0.0 0 M V30 9 N 6.40144 -6.3467 0.0 0 M V30 10 C 5.54046 -7.84872 0.0 0 M V30 11 C 4.66465 -6.35643 0.0 0 M V30 12 C 4.67497 -7.35646 0.0 0 M V30 13 Re 7.38118 -5.25053 0.0 0 CHG=1 M V30 14 N 7.38118 -4.25053 0.0 0 M V30 15 C 8.2472 -4.75053 0.0 0 CHG=-1 M V30 16 C 8.2472 -5.75053 0.0 0 CHG=-1 M V30 17 C 7.38118 -6.25053 0.0 0 CHG=-1 M V30 18 O 9.11323 -4.25053 0.0 0 CHG=1 M V30 19 O 9.11323 -6.25053 0.0 0 CHG=1 M V30 20 O 7.38118 -7.25053 0.0 0 CHG=1 M V30 21 C 7.38118 -3.25053 0.0 0 M V30 22 C 7.38118 -2.25053 0.0 0 M V30 23 P 11.717 -3.475 0.0 0 CHG=-1 M V30 24 F 12.583 -2.975 0.0 0 M V30 25 F 10.851 -2.975 0.0 0 M V30 26 F 11.717 -4.475 0.0 0 M V30 27 F 12.583 -3.975 0.0 0 M V30 28 F 11.717 -2.475 0.0 0 M V30 29 F 10.851 -3.975 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 6 7 M V30 8 2 9 7 M V30 9 2 10 8 M V30 10 1 7 11 M V30 11 1 8 9 M V30 12 2 11 12 M V30 13 1 12 10 M V30 14 10 4 13 M V30 15 10 13 9 M V30 16 10 13 14 M V30 17 10 13 15 M V30 18 10 13 16 M V30 19 10 13 17 M V30 20 3 15 18 M V30 21 3 16 19 M V30 22 3 17 20 M V30 23 3 14 21 M V30 24 1 21 22 M V30 25 1 23 24 M V30 26 1 23 25 M V30 27 1 23 26 M V30 28 1 23 27 M V30 29 1 23 28 M V30 30 1 23 29 M V30 END BOND M V30 END CTAB M END +

100784 +

-INDIGO-08012317332D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 51 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.03485 -3.90007 0.0 0 M V30 2 C 5.76515 -3.89959 0.0 0 M V30 3 C 4.90164 -3.39997 0.0 0 M V30 4 C 5.76515 -4.90053 0.0 0 CHG=-1 M V30 5 C 4.03485 -4.90502 0.0 0 M V30 6 C 4.90382 -5.40003 0.0 0 M V30 7 C 6.63141 -3.39999 0.0 0 M V30 8 C 7.49583 -1.90109 0.0 0 M V30 9 C 6.63149 -2.39928 0.0 0 M V30 10 C 8.36278 -2.40138 0.0 0 M V30 11 N 7.50182 -3.90229 0.0 0 M V30 12 C 8.3649 -3.39706 0.0 0 M V30 13 C 4.08485 -6.82507 0.0 0 M V30 14 C 5.81515 -6.82459 0.0 0 CHG=-1 M V30 15 C 4.95164 -6.32497 0.0 0 M V30 16 C 5.81515 -7.82553 0.0 0 M V30 17 C 4.08485 -7.83002 0.0 0 M V30 18 C 4.95382 -8.32503 0.0 0 M V30 19 C 6.68166 -8.3247 0.0 0 M V30 20 C 8.41196 -8.32139 0.0 0 M V30 21 N 7.54763 -7.82318 0.0 0 M V30 22 C 8.41359 -9.32233 0.0 0 M V30 23 C 6.6833 -9.32964 0.0 0 M V30 24 C 7.55308 -9.82324 0.0 0 M V30 25 C 9.35985 -3.77507 0.0 0 M V30 26 C 11.0902 -3.77459 0.0 0 M V30 27 C 10.2266 -3.27497 0.0 0 M V30 28 C 11.0902 -4.77553 0.0 0 M V30 29 N 9.35985 -4.78002 0.0 0 M V30 30 C 10.2288 -5.27503 0.0 0 M V30 31 C 10.2327 -6.27503 0.0 0 M V30 32 C 11.105 -7.76933 0.0 0 M V30 33 C 11.1014 -6.7717 0.0 0 M V30 34 C 10.2405 -8.27372 0.0 0 M V30 35 N 9.36465 -6.78143 0.0 0 M V30 36 C 9.37498 -7.78146 0.0 0 M V30 37 Ir 7.55 -5.775 0.0 0 CHG=3 M V30 38 P 13.517 -3.7 0.0 0 CHG=-1 M V30 39 F 14.383 -3.2 0.0 0 M V30 40 F 12.651 -3.2 0.0 0 M V30 41 F 13.517 -4.7 0.0 0 M V30 42 F 14.383 -4.2 0.0 0 M V30 43 F 13.517 -2.7 0.0 0 M V30 44 F 12.651 -4.2 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 2 7 M V30 8 2 9 7 M V30 9 2 10 8 M V30 10 1 7 11 M V30 11 1 8 9 M V30 12 2 11 12 M V30 13 1 12 10 M V30 14 2 15 13 M V30 15 2 16 14 M V30 16 1 13 17 M V30 17 1 14 15 M V30 18 2 17 18 M V30 19 1 18 16 M V30 20 1 16 19 M V30 21 2 21 19 M V30 22 2 22 20 M V30 23 1 19 23 M V30 24 1 20 21 M V30 25 2 23 24 M V30 26 1 24 22 M V30 27 2 27 25 M V30 28 2 28 26 M V30 29 1 25 29 M V30 30 1 26 27 M V30 31 2 29 30 M V30 32 1 30 28 M V30 33 1 30 31 M V30 34 2 33 31 M V30 35 2 34 32 M V30 36 1 31 35 M V30 37 1 32 33 M V30 38 2 35 36 M V30 39 1 36 34 M V30 40 10 11 37 M V30 41 10 37 29 M V30 42 10 35 37 M V30 43 10 37 21 M V30 44 10 14 37 M V30 45 10 37 4 M V30 46 1 38 39 M V30 47 1 38 40 M V30 48 1 38 41 M V30 49 1 38 42 M V30 50 1 38 43 M V30 51 1 38 44 M V30 END BOND M V30 END CTAB M END

100786 +

-INDIGO-08112312532D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.83485 -2.97507 0.0 0 M V30 2 C 8.56515 -2.97459 0.0 0 M V30 3 C 7.70164 -2.47497 0.0 0 M V30 4 C 8.56515 -3.97553 0.0 0 M V30 5 C 6.83485 -3.98002 0.0 0 M V30 6 N 7.70382 -4.47503 0.0 0 M V30 7 C 5.97028 -4.48253 0.0 0 M V30 8 C 5.1109 -5.98433 0.0 0 M V30 9 N 5.97356 -5.48323 0.0 0 M V30 10 C 4.24227 -5.48695 0.0 0 M V30 11 C 5.09818 -3.98316 0.0 0 M V30 12 C 4.23681 -4.49128 0.0 0 M V30 13 C 5.114 -6.98432 0.0 0 M V30 14 C 5.98521 -8.47929 0.0 0 M V30 15 N 5.98238 -7.48166 0.0 0 M V30 16 C 5.12026 -8.98303 0.0 0 M V30 17 C 4.24559 -7.49007 0.0 0 M V30 18 C 4.25515 -8.4901 0.0 0 M V30 19 C 6.85288 -8.97643 0.0 0 M V30 20 C 8.58317 -8.96906 0.0 0 M V30 21 N 7.71768 -8.47288 0.0 0 M V30 22 C 8.58715 -9.97 0.0 0 M V30 23 C 6.85688 -9.98136 0.0 0 M V30 24 C 7.72781 -10.4729 0.0 0 M V30 25 Fe 7.72882 -6.42503 0.0 0 CHG=2 M V30 26 O 9.04485 -5.57503 0.0 0 M V30 27 O 9.11985 -7.27503 0.0 0 M V30 28 Cl 11.8 -4.275 0.0 0 M V30 29 O 10.8 -4.275 0.0 0 M V30 30 O 11.8088 -3.28407 0.0 0 M V30 31 O 12.8659 -4.28382 0.0 0 M V30 32 O 11.8 -5.275 0.0 0 CHG=-1 M V30 33 Cl 11.88 -7.54538 0.0 0 M V30 34 O 10.8629 -7.54538 0.0 0 M V30 35 O 11.889 -6.53745 0.0 0 M V30 36 O 12.8621 -7.55478 0.0 0 M V30 37 O 11.88 -8.56255 0.0 0 CHG=-1 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 5 7 M V30 8 2 9 7 M V30 9 2 10 8 M V30 10 1 7 11 M V30 11 1 8 9 M V30 12 2 11 12 M V30 13 1 12 10 M V30 14 1 8 13 M V30 15 2 15 13 M V30 16 2 16 14 M V30 17 1 13 17 M V30 18 1 14 15 M V30 19 2 17 18 M V30 20 1 18 16 M V30 21 1 14 19 M V30 22 2 21 19 M V30 23 2 22 20 M V30 24 1 19 23 M V30 25 1 20 21 M V30 26 2 23 24 M V30 27 1 24 22 M V30 28 10 6 25 M V30 29 10 25 21 M V30 30 10 15 25 M V30 31 10 25 9 M V30 32 10 25 26 M V30 33 10 25 27 M V30 34 2 28 29 M V30 35 2 28 30 M V30 36 2 28 31 M V30 37 1 28 32 M V30 38 2 33 34 M V30 39 2 33 35 M V30 40 2 33 36 M V30 41 1 33 37 M V30 END BOND M V30 END CTAB M END

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