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

100950 +

-INDIGO-05152410182D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 25 28 0 0 0 M V30 BEGIN ATOM M V30 1 N 8.02505 -4.55495 0.0 0 M V30 2 C 8.52544 -6.09505 0.0 0 M V30 3 C 8.83468 -5.14881 0.0 0 M V30 4 C 7.52466 -6.09505 0.0 0 M V30 5 C 7.21532 -5.14881 0.0 0 M V30 6 C 6.86144 -6.83335 0.0 0 M V30 7 C 5.88703 -6.62837 0.0 0 M V30 8 C 6.23701 -4.94301 0.0 0 M V30 9 C 5.57716 -5.68757 0.0 0 M V30 10 C 9.80589 -4.94476 0.0 0 M V30 11 C 10.4711 -5.68567 0.0 0 M V30 12 C 9.19331 -6.83891 0.0 0 M V30 13 C 10.1655 -6.62782 0.0 0 M V30 14 C 8.05037 -1.77579 0.0 0 M V30 15 C 8.91594 -3.27404 0.0 0 M V30 16 C 8.91687 -2.2764 0.0 0 M V30 17 C 8.0491 -3.77451 0.0 0 M V30 18 C 7.18006 -2.27827 0.0 0 M V30 19 C 7.18586 -3.27833 0.0 0 M V30 20 N 10.8364 -7.36933 0.0 0 M V30 21 N 5.22017 -7.37355 0.0 0 M V30 22 C 4.24139 -7.16863 0.0 0 M V30 23 C 5.53209 -8.32366 0.0 0 M V30 24 C 10.5297 -8.32114 0.0 0 M V30 25 C 11.8141 -7.15904 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 5 M V30 2 2 2 3 M V30 3 1 3 1 M V30 4 1 4 2 M V30 5 2 5 4 M V30 6 2 7 6 M V30 7 1 5 8 M V30 8 1 6 4 M V30 9 2 8 9 M V30 10 1 9 7 M V30 11 2 11 10 M V30 12 1 2 12 M V30 13 1 10 3 M V30 14 2 12 13 M V30 15 1 13 11 M V30 16 2 16 14 M V30 17 2 17 15 M V30 18 1 14 18 M V30 19 1 15 16 M V30 20 2 18 19 M V30 21 1 19 17 M V30 22 1 1 17 M V30 23 1 13 20 M V30 24 1 7 21 M V30 25 1 21 22 M V30 26 1 21 23 M V30 27 1 20 24 M V30 28 1 20 25 M V30 END BOND M V30 END CTAB M END +

100951 +

-INDIGO-05152410312D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 13 13 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.90985 -3.80007 0.0 0 M V30 2 C 6.64015 -3.79959 0.0 0 M V30 3 C 5.77664 -3.29997 0.0 0 M V30 4 C 6.64015 -4.80053 0.0 0 M V30 5 C 4.90985 -4.80502 0.0 0 M V30 6 C 5.77882 -5.30003 0.0 0 M V30 7 N 7.59213 -3.49022 0.0 0 CHG=1 M V30 8 C 8.18049 -4.29999 0.0 0 M V30 9 N 7.59212 -5.1098 0.0 0 M V30 10 C 8.09213 -2.62419 0.0 0 M V30 11 C 7.85094 -6.07572 0.0 0 M V30 12 C 9.18049 -4.29998 0.0 0 M V30 13 I 9.25 -3.225 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 2 7 M V30 8 2 7 8 M V30 9 1 8 9 M V30 10 1 9 4 M V30 11 1 7 10 M V30 12 1 9 11 M V30 13 1 8 12 M V30 END BOND M V30 END CTAB M END +

100952 +

-INDIGO-05152410542D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 21 0 0 0 M V30 BEGIN ATOM M V30 1 N 1.75 -6.28056 0.0 0 M V30 2 C 2.55899 -6.86835 0.0 0 M V30 3 C 2.24999 -7.81944 0.0 0 M V30 4 C 1.25001 -7.81944 0.0 0 M V30 5 C 0.94101 -6.86835 0.0 0 M V30 6 C 0.58242 -8.55987 0.0 0 M V30 7 C -0.396028 -8.35216 0.0 0 M V30 8 C -0.0413505 -6.65981 0.0 0 M V30 9 C -0.705564 -7.40653 0.0 0 M V30 10 C 3.53428 -6.66167 0.0 0 M V30 11 C 4.20381 -7.40479 0.0 0 M V30 12 C 2.92221 -8.56553 0.0 0 M V30 13 C 3.89846 -8.35178 0.0 0 M V30 14 N 4.57069 -9.09212 0.0 0 M V30 15 N -1.06425 -9.09612 0.0 0 M V30 16 C -2.04265 -8.8894 0.0 0 M V30 17 C -0.754073 -10.0468 0.0 0 M V30 18 C 4.26565 -10.0445 0.0 0 M V30 19 C 5.54796 -8.88013 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 2 2 3 M V30 3 1 3 4 M V30 4 2 4 5 M V30 5 1 5 1 M V30 6 2 7 6 M V30 7 1 5 8 M V30 8 1 6 4 M V30 9 2 8 9 M V30 10 1 9 7 M V30 11 2 11 10 M V30 12 1 3 12 M V30 13 1 10 2 M V30 14 2 12 13 M V30 15 1 13 11 M V30 16 1 13 14 M V30 17 1 7 15 M V30 18 1 15 16 M V30 19 1 15 17 M V30 20 1 14 18 M V30 21 1 14 19 M V30 END BOND M V30 END CTAB M END +

100953 +

-INDIGO-05152410562D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 45 52 0 0 0 M V30 BEGIN ATOM M V30 1 N 7.825 -4.88056 0.0 0 M V30 2 C 8.63399 -5.46835 0.0 0 M V30 3 C 8.32499 -6.41944 0.0 0 M V30 4 C 7.32501 -6.41944 0.0 0 M V30 5 C 7.01601 -5.46835 0.0 0 M V30 6 C 6.65742 -7.15987 0.0 0 M V30 7 C 5.67897 -6.95216 0.0 0 M V30 8 C 6.03365 -5.25981 0.0 0 M V30 9 C 5.36944 -6.00653 0.0 0 M V30 10 C 9.60928 -5.26167 0.0 0 M V30 11 C 10.2788 -6.00479 0.0 0 M V30 12 C 8.99721 -7.16553 0.0 0 M V30 13 C 9.97346 -6.95178 0.0 0 M V30 14 C 7.82537 -1.92579 0.0 0 M V30 15 C 8.69094 -3.42404 0.0 0 M V30 16 C 8.69187 -2.4264 0.0 0 M V30 17 C 7.8241 -3.92451 0.0 0 M V30 18 C 6.95506 -2.42827 0.0 0 M V30 19 C 6.96086 -3.42833 0.0 0 M V30 20 N 5.01075 -7.69612 0.0 0 M V30 21 N 10.6457 -7.69212 0.0 0 M V30 22 C 4.03235 -7.4894 0.0 0 M V30 23 C 5.32093 -8.6468 0.0 0 M V30 24 C 10.3406 -8.64446 0.0 0 M V30 25 C 11.623 -7.48013 0.0 0 M V30 26 C 2.36143 -7.93882 0.0 0 M V30 27 C 3.32501 -8.19728 0.0 0 M V30 28 C 2.10172 -6.97216 0.0 0 M V30 29 C 3.7716 -6.51887 0.0 0 M V30 30 C 2.80395 -6.26628 0.0 0 M V30 31 C 6.5456 -9.86914 0.0 0 M V30 32 C 6.28764 -8.90543 0.0 0 M V30 33 C 5.8383 -10.5774 0.0 0 M V30 34 C 4.6108 -9.35788 0.0 0 M V30 35 C 4.87587 -10.3222 0.0 0 M V30 36 C 10.7901 -10.3154 0.0 0 M V30 37 C 11.0485 -9.3518 0.0 0 M V30 38 C 9.82341 -10.5751 0.0 0 M V30 39 C 9.37012 -8.90521 0.0 0 M V30 40 C 9.11753 -9.87286 0.0 0 M V30 41 C 12.8453 -6.25546 0.0 0 M V30 42 C 11.8816 -6.51341 0.0 0 M V30 43 C 13.5536 -6.96276 0.0 0 M V30 44 C 12.334 -8.19026 0.0 0 M V30 45 C 13.2983 -7.92518 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 2 2 3 M V30 3 1 3 4 M V30 4 2 4 5 M V30 5 1 5 1 M V30 6 2 7 6 M V30 7 1 5 8 M V30 8 1 6 4 M V30 9 2 8 9 M V30 10 1 9 7 M V30 11 2 11 10 M V30 12 1 3 12 M V30 13 1 10 2 M V30 14 2 12 13 M V30 15 1 13 11 M V30 16 2 16 14 M V30 17 2 17 15 M V30 18 1 14 18 M V30 19 1 15 16 M V30 20 2 18 19 M V30 21 1 19 17 M V30 22 1 1 17 M V30 23 1 7 20 M V30 24 1 13 21 M V30 25 1 20 22 M V30 26 1 20 23 M V30 27 1 21 24 M V30 28 1 21 25 M V30 29 2 27 22 M V30 30 2 28 26 M V30 31 1 22 29 M V30 32 1 26 27 M V30 33 2 29 30 M V30 34 1 30 28 M V30 35 2 32 23 M V30 36 2 33 31 M V30 37 1 23 34 M V30 38 1 31 32 M V30 39 2 34 35 M V30 40 1 35 33 M V30 41 2 37 24 M V30 42 2 38 36 M V30 43 1 24 39 M V30 44 1 36 37 M V30 45 2 39 40 M V30 46 1 40 38 M V30 47 2 42 25 M V30 48 2 43 41 M V30 49 1 25 44 M V30 50 1 41 42 M V30 51 2 44 45 M V30 52 1 45 43 M V30 END BOND M V30 END CTAB M END

100954 +

-INDIGO-05152413072D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 77 91 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.78617 -7.21572 0.0 0 M V30 2 C 6.46968 -7.88753 0.0 0 M V30 3 C 7.39259 -7.38012 0.0 0 M V30 4 N 7.24189 -6.45401 0.0 0 M V30 5 C 6.24178 -6.28441 0.0 0 M V30 6 C 6.49788 -2.92928 0.0 0 M V30 7 C 5.79067 -3.64888 0.0 0 M V30 8 C 6.22618 -4.50099 0.0 0 M V30 9 N 7.18759 -4.31439 0.0 0 M V30 10 C 7.39309 -3.34948 0.0 0 M V30 11 C 5.77057 -5.4325 0.0 0 M V30 12 C 10.7476 -3.53428 0.0 0 M V30 13 C 10.0641 -2.86247 0.0 0 M V30 14 C 9.14081 -3.33418 0.0 0 M V30 15 N 9.32791 -4.33129 0.0 0 M V30 16 C 10.2564 -4.46599 0.0 0 M V30 17 C 8.2807 -2.87807 0.0 0 M V30 18 C 10.1077 -7.85583 0.0 0 M V30 19 C 10.7794 -7.17212 0.0 0 M V30 20 C 10.3074 -6.21331 0.0 0 M V30 21 N 9.31061 -6.43601 0.0 0 M V30 22 C 9.14071 -7.40052 0.0 0 M V30 23 C 8.2886 -7.87163 0.0 0 M V30 24 C 10.7636 -5.3532 0.0 0 M V30 25 Zn 8.2 -5.4 0.0 0 M V30 26 C 8.28039 -1.87807 0.0 0 M V30 27 C 4.77089 -5.45767 0.0 0 M V30 28 C 11.7635 -5.33737 0.0 0 M V30 29 C 8.29026 -8.87162 0.0 0 M V30 30 C 3.27323 -6.32424 0.0 0 M V30 31 C 4.27087 -6.3245 0.0 0 M V30 32 C 2.77218 -5.45774 0.0 0 M V30 33 C 4.26783 -4.5877 0.0 0 M V30 34 C 3.26778 -4.59416 0.0 0 M V30 35 C 7.41381 -0.380413 0.0 0 M V30 36 C 7.41355 -1.37805 0.0 0 M V30 37 C 8.28032 0.12064 0.0 0 M V30 38 C 9.15036 -1.37502 0.0 0 M V30 39 C 9.14389 -0.374964 0.0 0 M V30 40 C 9.15683 -10.3693 0.0 0 M V30 41 C 9.15709 -9.37165 0.0 0 M V30 42 C 8.29033 -10.8703 0.0 0 M V30 43 C 7.42029 -9.37468 0.0 0 M V30 44 C 7.42675 -10.3747 0.0 0 M V30 45 C 13.2612 -4.47079 0.0 0 M V30 46 N 12.2635 -4.47053 0.0 0 M V30 47 C 13.7622 -5.3373 0.0 0 M V30 48 C 12.2666 -6.20734 0.0 0 M V30 49 C 13.2666 -6.20088 0.0 0 M V30 50 C 1.77218 -5.45937 0.0 0 M V30 51 C 1.27076 -4.59416 0.0 0 M V30 52 C 1.27359 -6.32621 0.0 0 M V30 53 C 0.772179 -5.461 0.0 0 M V30 54 C 8.27868 1.12064 0.0 0 M V30 55 C 9.14389 1.62205 0.0 0 M V30 56 C 7.41184 1.61922 0.0 0 M V30 57 C 8.27705 2.12064 0.0 0 M V30 58 C 8.29196 -11.8703 0.0 0 M V30 59 C 7.42675 -12.3718 0.0 0 M V30 60 C 9.1588 -12.3689 0.0 0 M V30 61 C 8.29359 -12.8703 0.0 0 M V30 62 C 13.7601 -3.6066 0.0 0 M V30 63 C 14.7612 -3.60564 0.0 0 M V30 64 C 14.7674 -5.33633 0.0 0 M V30 65 C 15.2617 -4.46669 0.0 0 M V30 66 N 13.2608 -2.74239 0.0 0 M V30 67 C 13.7604 -1.87453 0.0 0 M V30 68 C 15.2629 -2.73431 0.0 0 M V30 69 C 14.7565 -1.87137 0.0 0 M V30 70 Re 12.075 -3.15 0.0 0 M V30 71 Br 11.35 -4.075 0.0 0 M V30 72 C 11.1286 -2.72054 0.0 0 CHG=-1 M V30 73 C 11.85 -2.25 0.0 0 CHG=-1 M V30 74 C 12.8 -2.15 0.0 0 CHG=-1 M V30 75 O 10.4214 -2.01343 0.0 0 CHG=1 M V30 76 O 11.5912 -1.28407 0.0 0 CHG=1 M V30 77 O 12.8 -1.15 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 1 1 5 M V30 6 2 5 11 M V30 7 1 3 23 M V30 8 1 6 7 M V30 9 2 7 8 M V30 10 1 8 9 M V30 11 1 9 10 M V30 12 2 6 10 M V30 13 1 10 17 M V30 14 1 8 11 M V30 15 2 12 13 M V30 16 1 13 14 M V30 17 1 14 15 M V30 18 2 15 16 M V30 19 1 12 16 M V30 20 1 16 24 M V30 21 2 14 17 M V30 22 2 18 19 M V30 23 1 19 20 M V30 24 1 20 21 M V30 25 1 21 22 M V30 26 1 18 22 M V30 27 2 22 23 M V30 28 2 20 24 M V30 29 1 9 25 M V30 30 1 25 21 M V30 31 8 4 25 M V30 32 8 25 15 M V30 33 1 17 26 M V30 34 1 11 27 M V30 35 1 24 28 M V30 36 1 23 29 M V30 37 2 31 27 M V30 38 2 32 30 M V30 39 1 27 33 M V30 40 1 30 31 M V30 41 2 33 34 M V30 42 1 34 32 M V30 43 2 36 26 M V30 44 2 37 35 M V30 45 1 26 38 M V30 46 1 35 36 M V30 47 2 38 39 M V30 48 1 39 37 M V30 49 2 41 29 M V30 50 2 42 40 M V30 51 1 29 43 M V30 52 1 40 41 M V30 53 2 43 44 M V30 54 1 44 42 M V30 55 2 46 28 M V30 56 2 47 45 M V30 57 1 28 48 M V30 58 1 45 46 M V30 59 2 48 49 M V30 60 1 49 47 M V30 61 1 32 50 M V30 62 1 50 51 M V30 63 1 50 52 M V30 64 1 50 53 M V30 65 1 37 54 M V30 66 1 54 55 M V30 67 1 54 56 M V30 68 1 54 57 M V30 69 1 42 58 M V30 70 1 58 59 M V30 71 1 58 60 M V30 72 1 58 61 M V30 73 2 63 62 M V30 74 1 47 64 M V30 75 1 62 45 M V30 76 2 64 65 M V30 77 1 65 63 M V30 78 2 67 66 M V30 79 1 63 68 M V30 80 1 66 62 M V30 81 2 68 69 M V30 82 1 69 67 M V30 83 8 46 70 M V30 84 8 70 66 M V30 85 1 71 70 M V30 86 3 72 75 M V30 87 3 73 76 M V30 88 3 74 77 M V30 89 8 70 72 M V30 90 8 70 73 M V30 91 8 70 74 M V30 END BOND M V30 END CTAB M END

100955 +

-INDIGO-05162413102D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 25 28 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.90985 -3.45007 0.0 0 M V30 2 C 7.64015 -3.44959 0.0 0 M V30 3 C 6.77664 -2.94997 0.0 0 M V30 4 C 7.64015 -4.45053 0.0 0 M V30 5 C 5.90985 -4.45502 0.0 0 M V30 6 C 6.77882 -4.95003 0.0 0 M V30 7 O 8.50465 -2.95121 0.0 0 M V30 8 C 9.37183 -3.45155 0.0 0 M V30 9 C 8.5108 -4.95287 0.0 0 M V30 10 C 9.37403 -4.44746 0.0 0 M V30 11 C 10.2309 -2.95378 0.0 0 M V30 12 C 11.0948 -3.44969 0.0 0 M V30 13 C 10.2414 -4.94535 0.0 0 M V30 14 C 11.0992 -4.44059 0.0 0 M V30 15 O 11.9591 -2.94669 0.0 0 M V30 16 O 5.0439 -2.94995 0.0 0 M V30 17 C 8.51399 -5.95286 0.0 0 M V30 18 C 9.38056 -7.45053 0.0 0 M V30 19 C 9.38082 -6.45289 0.0 0 M V30 20 C 8.51406 -7.95158 0.0 0 M V30 21 C 7.64402 -6.45592 0.0 0 M V30 22 C 7.65048 -7.45597 0.0 0 M V30 23 C 10.2468 -6.05284 0.0 0 M V30 24 O 11.0128 -6.45284 0.0 0 M V30 25 O 10.2468 -5.38681 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 2 9 10 M V30 11 1 10 8 M V30 12 1 12 11 M V30 13 1 10 13 M V30 14 2 11 8 M V30 15 2 13 14 M V30 16 1 14 12 M V30 17 2 12 15 M V30 18 1 1 16 M V30 19 1 9 17 M V30 20 2 19 17 M V30 21 2 20 18 M V30 22 1 17 21 M V30 23 1 18 19 M V30 24 2 21 22 M V30 25 1 22 20 M V30 26 1 19 23 M V30 27 1 23 24 M V30 28 2 23 25 M V30 END BOND M V30 END CTAB M END +

100956 +

-INDIGO-05162416072D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 65 73 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.58485 -3.50007 0.0 0 M V30 2 C 8.31515 -3.49959 0.0 0 M V30 3 C 7.45164 -2.99997 0.0 0 M V30 4 C 8.31515 -4.50053 0.0 0 M V30 5 C 6.58485 -4.50502 0.0 0 M V30 6 C 7.45382 -5.0 0.0 0 M V30 7 C 9.17965 -3.00121 0.0 0 M V30 8 C 10.0468 -3.50155 0.0 0 M V30 9 C 9.1858 -5.00287 0.0 0 M V30 10 C 10.049 -4.49746 0.0 0 M V30 11 C 6.55985 -6.35007 0.0 0 M V30 12 C 8.29015 -6.34959 0.0 0 M V30 13 C 7.42664 -5.84997 0.0 0 M V30 14 C 8.29015 -7.35053 0.0 0 M V30 15 C 6.55985 -7.35502 0.0 0 M V30 16 C 7.42882 -7.85003 0.0 0 M V30 17 C 9.15465 -5.85121 0.0 0 M V30 18 C 10.0218 -6.35155 0.0 0 M V30 19 C 9.1608 -7.85287 0.0 0 M V30 20 C 10.024 -7.34746 0.0 0 M V30 21 C 6.70985 -9.12507 0.0 0 M V30 22 C 8.44015 -9.12459 0.0 0 M V30 23 C 7.57664 -8.62497 0.0 0 M V30 24 C 8.44015 -10.1255 0.0 0 M V30 25 C 6.70985 -10.13 0.0 0 M V30 26 C 7.57882 -10.625 0.0 0 M V30 27 C 9.30465 -8.62621 0.0 0 M V30 28 C 10.1718 -9.12655 0.0 0 M V30 29 C 9.3108 -10.6279 0.0 0 M V30 30 C 10.174 -10.1225 0.0 0 M V30 31 C 5.89528 -7.80753 0.0 0 M V30 32 N 5.07781 -7.36004 0.0 0 M V30 33 C 4.33823 -8.01254 0.0 0 M V30 34 C 3.97076 -7.54005 0.0 0 M V30 35 N 3.43119 -8.06756 0.0 0 M V30 36 C 2.69325 -7.32283 0.0 0 M V30 37 C 3.43119 -9.06756 0.0 0 M V30 38 C 10.7622 -5.92547 0.0 0 M V30 39 N 11.5039 -6.42438 0.0 0 M V30 40 C 12.2193 -5.8733 0.0 0 M V30 41 C 12.7264 -6.25541 0.0 0 M V30 42 N 13.3424 -5.80541 0.0 0 M V30 43 C 13.6924 -4.41438 0.0 0 M V30 44 C 13.8584 -6.90541 0.0 0 M V30 45 Co 12.4 -7.2 0.0 0 CHG=1 M V30 46 C 13.2586 -3.64846 0.0 0 M V30 47 N 12.1677 -3.68964 0.0 0 M V30 48 C 10.9516 -2.96464 0.0 0 M V30 49 C 13.2746 -7.99633 0.0 0 M V30 50 N 12.0175 -8.32844 0.0 0 M V30 51 C 11.1628 -9.11037 0.0 0 M V30 52 O 11.175 -7.2 0.0 0 M V30 53 H 12.5175 -9.19447 0.0 0 M V30 54 H 11.5039 -5.42438 0.0 0 M V30 55 C 4.1383 -9.77466 0.0 0 M V30 56 N 5.1383 -9.77466 0.0 0 M V30 57 C 5.9204 -10.4318 0.0 0 M V30 58 C 2.89325 -6.39783 0.0 0 M V30 59 N 3.90928 -5.82283 0.0 0 M V30 60 C 4.7931 -4.73191 0.0 0 M V30 61 Cl 14.55 -2.175 0.0 0 CHG=-1 M V30 62 O 14.55 -1.175 0.0 0 M V30 63 O 15.55 -2.175 0.0 0 M V30 64 O 14.55 -3.175 0.0 0 M V30 65 O 13.55 -2.175 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 8 7 M V30 8 1 4 9 M V30 9 1 7 2 M V30 10 2 9 10 M V30 11 1 10 8 M V30 12 2 13 11 M V30 13 2 14 12 M V30 14 1 11 15 M V30 15 1 12 13 M V30 16 2 15 16 M V30 17 1 16 14 M V30 18 2 18 17 M V30 19 1 14 19 M V30 20 1 17 12 M V30 21 2 19 20 M V30 22 1 20 18 M V30 23 2 23 21 M V30 24 2 24 22 M V30 25 1 21 25 M V30 26 1 22 23 M V30 27 2 25 26 M V30 28 1 26 24 M V30 29 2 28 27 M V30 30 1 24 29 M V30 31 1 27 22 M V30 32 2 29 30 M V30 33 1 30 28 M V30 34 1 15 31 M V30 35 1 31 32 M V30 36 1 32 33 M V30 37 1 33 34 M V30 38 1 34 35 M V30 39 1 35 36 M V30 40 1 35 37 M V30 41 1 18 38 M V30 42 1 38 39 M V30 43 1 39 40 M V30 44 1 40 41 M V30 45 1 41 42 M V30 46 1 42 43 M V30 47 1 42 44 M V30 48 1 43 46 M V30 49 1 46 47 M V30 50 1 47 48 M V30 51 1 48 8 M V30 52 1 44 49 M V30 53 1 49 50 M V30 54 1 28 51 M V30 55 1 51 50 M V30 56 1 52 45 M V30 57 8 50 45 M V30 58 8 39 45 M V30 59 8 45 42 M V30 60 1 50 53 M V30 61 1 39 54 M V30 62 1 37 55 M V30 63 1 55 56 M V30 64 1 56 57 M V30 65 1 57 25 M V30 66 1 36 58 M V30 67 1 58 59 M V30 68 1 59 60 M V30 69 1 60 5 M V30 70 2 61 62 M V30 71 2 61 63 M V30 72 2 61 64 M V30 73 2 61 65 M V30 END BOND M V30 END CTAB M END

100957 +

-INDIGO-05162416122D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 52 58 0 0 0 M V30 BEGIN ATOM M V30 1 Cl 13.8085 -2.33646 0.0 0 CHG=-1 M V30 2 O 13.8085 -3.17733 0.0 0 M V30 3 O 14.6494 -2.33646 0.0 0 M V30 4 O 12.9676 -2.33646 0.0 0 M V30 5 O 13.8085 -1.49559 0.0 0 M V30 6 C 7.3314 -2.71721 0.0 0 M V30 7 C 8.02223 -2.23783 0.0 0 M V30 8 C 8.78281 -2.59641 0.0 0 M V30 9 C 9.47364 -2.11703 0.0 0 M V30 10 C 10.2342 -2.47561 0.0 0 M V30 11 C 10.304 -3.31359 0.0 0 M V30 12 C 11.0621 -3.40227 0.0 0 M V30 13 N 11.5114 -4.29611 0.0 0 M V30 14 H 11.807 -3.50892 0.0 0 M V30 15 Co 11.4539 -5.13501 0.0 0 CHG=1 M V30 16 N 12.2339 -5.44897 0.0 0 M V30 17 C 12.7736 -4.80411 0.0 0 M V30 18 C 12.327 -4.0916 0.0 0 M V30 19 C 11.9764 -6.28786 0.0 0 M V30 20 C 11.3107 -6.44237 0.0 0 M V30 21 N 10.9142 -5.77986 0.0 0 M V30 22 H 10.526 -6.52577 0.0 0 M V30 23 C 9.75775 -5.58795 0.0 0 M V30 24 O 10.6738 -4.82104 0.0 0 M V30 25 C 9.61313 -3.79297 0.0 0 M V30 26 C 8.85255 -3.43438 0.0 0 M V30 27 C 8.16172 -3.91377 0.0 0 M V30 28 C 7.40114 -3.55518 0.0 0 M V30 29 C 9.20064 -6.19506 0.0 0 M V30 30 C 8.7544 -7.86683 0.0 0 M V30 31 C 9.46001 -7.16157 0.0 0 M V30 32 C 7.78739 -7.60841 0.0 0 M V30 33 C 8.22976 -5.93561 0.0 0 M V30 34 C 7.52719 -6.64732 0.0 0 M V30 35 C 7.08687 -8.31167 0.0 0 M V30 36 C 6.12415 -8.05668 0.0 0 M V30 37 C 6.56062 -6.39132 0.0 0 M V30 38 C 5.86314 -7.101 0.0 0 M V30 39 C 10.8067 -8.92192 0.0 0 M V30 40 C 9.943 -10.4212 0.0 0 M V30 41 C 10.8071 -9.92263 0.0 0 M V30 42 C 9.07582 -9.92133 0.0 0 M V30 43 C 9.93608 -8.42003 0.0 0 M V30 44 C 9.07324 -8.92565 0.0 0 M V30 45 C 8.21715 -10.4193 0.0 0 M V30 46 C 7.35324 -9.92385 0.0 0 M V30 47 C 8.20586 -8.4282 0.0 0 M V30 48 C 7.34847 -8.93318 0.0 0 M V30 49 C 12.941 -6.15607 0.0 0 M V30 50 C 12.941 -7.15607 0.0 0 M V30 51 N 12.2339 -7.86318 0.0 0 M V30 52 C 11.6567 -8.77192 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 2 1 3 M V30 3 2 1 4 M V30 4 2 1 5 M V30 5 2 6 7 M V30 6 1 7 8 M V30 7 1 8 9 M V30 8 2 9 10 M V30 9 1 10 11 M V30 10 1 11 12 M V30 11 1 12 13 M V30 12 1 13 14 M V30 13 8 13 15 M V30 14 8 15 16 M V30 15 1 16 17 M V30 16 1 17 18 M V30 17 1 18 13 M V30 18 1 16 19 M V30 19 1 19 20 M V30 20 1 20 21 M V30 21 8 21 15 M V30 22 1 21 22 M V30 23 1 21 23 M V30 24 1 15 24 M V30 25 2 11 25 M V30 26 1 25 26 M V30 27 2 26 8 M V30 28 1 26 27 M V30 29 2 27 28 M V30 30 1 28 6 M V30 31 1 23 29 M V30 32 2 31 29 M V30 33 2 32 30 M V30 34 1 29 33 M V30 35 1 30 31 M V30 36 2 33 34 M V30 37 1 34 32 M V30 38 2 36 35 M V30 39 1 34 37 M V30 40 1 35 32 M V30 41 2 37 38 M V30 42 1 38 36 M V30 43 1 41 39 M V30 44 1 42 40 M V30 45 2 39 43 M V30 46 2 40 41 M V30 47 1 43 44 M V30 48 2 44 42 M V30 49 2 46 45 M V30 50 1 44 47 M V30 51 1 45 42 M V30 52 2 47 48 M V30 53 1 48 46 M V30 54 1 16 49 M V30 55 1 49 50 M V30 56 1 50 51 M V30 57 1 39 52 M V30 58 1 52 51 M V30 END BOND M V30 END CTAB M END

100958 +

-INDIGO-05222412162D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 20 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.13379 -3.74911 0.0 0 M V30 2 C 5.86364 -3.74863 0.0 0 M V30 3 C 5.00035 -3.24914 0.0 0 M V30 4 C 5.86364 -4.74931 0.0 0 M V30 5 C 4.13379 -4.7538 0.0 0 M V30 6 C 5.00253 -5.24868 0.0 0 M V30 7 C 6.73028 -5.24968 0.0 0 M V30 8 C 7.59691 -4.74936 0.0 0 M V30 9 C 7.59691 -3.74867 0.0 0 M V30 10 C 6.73028 -3.24831 0.0 0 M V30 11 O 6.73029 -2.24856 0.0 0 M V30 12 O 6.73028 -6.24942 0.0 0 M V30 13 C 8.46119 -3.25042 0.0 0 M V30 14 C 9.32814 -3.75063 0.0 0 M V30 15 C 8.46733 -5.25156 0.0 0 M V30 16 C 9.33034 -4.74628 0.0 0 M V30 17 N 8.46136 -2.25068 0.0 0 M V30 18 N 10.1933 -3.24968 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 4 7 M V30 8 1 7 8 M V30 9 1 8 9 M V30 10 1 9 10 M V30 11 1 10 2 M V30 12 2 10 11 M V30 13 2 7 12 M V30 14 1 14 13 M V30 15 2 8 15 M V30 16 2 13 9 M V30 17 1 15 16 M V30 18 2 16 14 M V30 19 1 13 17 M V30 20 1 14 18 M V30 END BOND M V30 END CTAB M END +

100959 +

-INDIGO-05222412162D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 20 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.13378 -3.7491 0.0 0 M V30 2 C 5.86363 -3.74862 0.0 0 M V30 3 C 5.00034 -3.24913 0.0 0 M V30 4 C 5.86363 -4.7493 0.0 0 M V30 5 C 4.13378 -4.75379 0.0 0 M V30 6 C 5.00252 -5.24867 0.0 0 M V30 7 C 6.73027 -5.24967 0.0 0 M V30 8 C 7.59689 -4.74935 0.0 0 M V30 9 C 7.59689 -3.74866 0.0 0 M V30 10 C 6.73027 -3.2483 0.0 0 M V30 11 O 6.73028 -2.24856 0.0 0 M V30 12 O 6.73027 -6.24941 0.0 0 M V30 13 C 8.46117 -3.25042 0.0 0 M V30 14 C 9.32812 -3.75062 0.0 0 M V30 15 C 8.46732 -5.25155 0.0 0 M V30 16 C 9.33032 -4.74627 0.0 0 M V30 17 N 8.46134 -2.25068 0.0 0 M V30 18 N 8.47051 -6.25129 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 4 7 M V30 8 1 7 8 M V30 9 1 8 9 M V30 10 1 9 10 M V30 11 1 10 2 M V30 12 2 10 11 M V30 13 2 7 12 M V30 14 1 14 13 M V30 15 2 8 15 M V30 16 2 13 9 M V30 17 1 15 16 M V30 18 2 16 14 M V30 19 1 13 17 M V30 20 1 15 18 M V30 END BOND M V30 END CTAB M END +

100960 +

RDKit 2D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 47 54 0 0 0 M V30 BEGIN ATOM M V30 1 N 10.2493 -3.59052 0 0 M V30 2 C 8.75055 -2.72579 0 0 M V30 3 C 9.24857 -3.59024 0 0 M V30 4 C 9.25102 -1.85895 0 0 M V30 5 C 10.7518 -2.72022 0 0 M V30 6 C 10.2467 -1.85704 0 0 M V30 7 C 8.74804 -4.45596 0 0 M V30 8 C 8.74863 -6.18626 0 0 M V30 9 N 9.2482 -5.32271 0 0 M V30 10 C 7.74768 -6.18632 0 0 M V30 11 C 7.74309 -4.45602 0 0 M V30 12 C 7.24813 -5.32502 0 0 M V30 13 C 9.24828 -7.05248 0 0 M V30 14 C 10.7472 -7.91682 0 0 M V30 15 N 10.249 -7.05251 0 0 M V30 16 C 10.247 -8.78379 0 0 M V30 17 C 8.74604 -7.92293 0 0 M V30 18 C 9.25131 -8.78597 0 0 M V30 19 C 11.7472 -7.91702 0 0 M V30 20 C 13.2451 -7.05074 0 0 M V30 21 N 12.2474 -7.05028 0 0 M V30 22 C 13.7459 -7.91735 0 0 M V30 23 C 12.2501 -8.78709 0 0 M V30 24 C 13.2502 -8.78083 0 0 M V30 25 C 13.7451 -6.18471 0 0 M V30 26 C 13.7434 -4.45441 0 0 M V30 27 N 13.2444 -5.31826 0 0 M V30 28 C 14.7444 -4.45374 0 0 M V30 29 C 14.75 -6.18403 0 0 M V30 30 C 15.2444 -5.31473 0 0 M V30 31 C 13.2432 -3.58849 0 0 M V30 32 C 11.7437 -2.72508 0 0 M V30 33 N 12.2425 -3.58908 0 0 M V30 34 C 12.2434 -1.8578 0 0 M V30 35 C 13.7449 -2.71774 0 0 M V30 36 C 13.2391 -1.85501 0 0 M V30 37 Ni 11.2493 -5.33155 0 0 CHG=2 M V30 38 F 15.009 -3.2 0 0 M V30 39 B 15.875 -2.7 0 0 CHG=-1 M V30 40 F 15.375 -1.83397 0 0 M V30 41 F 16.741 -2.2 0 0 M V30 42 F 16.375 -3.56603 0 0 M V30 43 F 5.63397 -3.275 0 0 M V30 44 B 6.5 -2.775 0 0 CHG=-1 M V30 45 F 6 -1.90897 0 0 M V30 46 F 7.36603 -2.275 0 0 M V30 47 F 7 -3.64103 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 4 9 7 M V30 9 4 10 8 M V30 10 4 7 11 M V30 11 4 8 9 M V30 12 4 11 12 M V30 13 4 12 10 M V30 14 1 8 13 M V30 15 4 15 13 M V30 16 4 16 14 M V30 17 4 13 17 M V30 18 4 14 15 M V30 19 4 17 18 M V30 20 4 18 16 M V30 21 4 21 19 M V30 22 4 22 20 M V30 23 4 19 23 M V30 24 4 20 21 M V30 25 4 23 24 M V30 26 4 24 22 M V30 27 1 20 25 M V30 28 4 27 25 M V30 29 4 28 26 M V30 30 4 25 29 M V30 31 4 26 27 M V30 32 4 29 30 M V30 33 4 30 28 M V30 34 1 26 31 M V30 35 4 33 31 M V30 36 4 34 32 M V30 37 4 31 35 M V30 38 4 32 33 M V30 39 4 35 36 M V30 40 4 36 34 M V30 41 10 1 37 M V30 42 10 37 9 M V30 43 10 15 37 M V30 44 10 37 21 M V30 45 10 27 37 M V30 46 10 37 33 M V30 47 1 38 39 M V30 48 1 39 40 M V30 49 1 39 41 M V30 50 1 39 42 M V30 51 1 43 44 M V30 52 1 44 45 M V30 53 1 44 46 M V30 54 1 44 47 M V30 END BOND M V30 END CTAB M END

100961 +

RDKit 2D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 53 60 0 0 0 M V30 BEGIN ATOM M V30 1 N 10.2493 -3.59052 0 0 M V30 2 C 8.75055 -2.72579 0 0 M V30 3 C 9.24857 -3.59024 0 0 M V30 4 C 9.25102 -1.85895 0 0 M V30 5 C 10.7518 -2.72022 0 0 M V30 6 C 10.2467 -1.85704 0 0 M V30 7 C 8.74804 -4.45596 0 0 M V30 8 C 8.74863 -6.18626 0 0 M V30 9 N 9.2482 -5.32271 0 0 M V30 10 C 7.74768 -6.18632 0 0 M V30 11 C 7.74309 -4.45602 0 0 M V30 12 C 7.24813 -5.32502 0 0 M V30 13 C 9.24828 -7.05248 0 0 M V30 14 C 10.7472 -7.91682 0 0 M V30 15 N 10.249 -7.05251 0 0 M V30 16 C 10.247 -8.78379 0 0 M V30 17 C 8.74604 -7.92293 0 0 M V30 18 C 9.25131 -8.78597 0 0 M V30 19 C 11.7472 -7.91702 0 0 M V30 20 C 13.2451 -7.05074 0 0 M V30 21 N 12.2474 -7.05028 0 0 M V30 22 C 13.7459 -7.91735 0 0 M V30 23 C 12.2501 -8.78709 0 0 M V30 24 C 13.2502 -8.78083 0 0 M V30 25 C 13.7451 -6.18471 0 0 M V30 26 C 13.7434 -4.45441 0 0 M V30 27 N 13.2444 -5.31826 0 0 M V30 28 C 14.7444 -4.45374 0 0 M V30 29 C 14.75 -6.18403 0 0 M V30 30 C 15.2444 -5.31473 0 0 M V30 31 C 13.2432 -3.58849 0 0 M V30 32 C 11.7437 -2.72508 0 0 M V30 33 N 12.2425 -3.58908 0 0 M V30 34 C 12.2434 -1.8578 0 0 M V30 35 C 13.7449 -2.71774 0 0 M V30 36 C 13.2391 -1.85501 0 0 M V30 37 Ni 11.2493 -5.33155 0 0 CHG=2 M V30 38 F 15.009 -3.2 0 0 M V30 39 B 15.875 -2.7 0 0 CHG=-1 M V30 40 F 15.375 -1.83397 0 0 M V30 41 F 16.741 -2.2 0 0 M V30 42 F 16.375 -3.56603 0 0 M V30 43 F 5.63397 -3.275 0 0 M V30 44 B 6.5 -2.775 0 0 CHG=-1 M V30 45 F 6 -1.90897 0 0 M V30 46 F 7.36603 -2.275 0 0 M V30 47 F 7 -3.64103 0 0 M V30 48 C 16.2444 -5.31473 0 0 M V30 49 O 17.2864 -4.23578 0 0 M V30 50 O 16.9944 -6.61377 0 0 M V30 51 C 6.24813 -5.32502 0 0 M V30 52 O 5.49813 -6.62406 0 0 M V30 53 O 5.20608 -4.24607 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 4 9 7 M V30 9 4 10 8 M V30 10 4 7 11 M V30 11 4 8 9 M V30 12 4 11 12 M V30 13 4 12 10 M V30 14 1 8 13 M V30 15 4 15 13 M V30 16 4 16 14 M V30 17 4 13 17 M V30 18 4 14 15 M V30 19 4 17 18 M V30 20 4 18 16 M V30 21 4 21 19 M V30 22 4 22 20 M V30 23 4 19 23 M V30 24 4 20 21 M V30 25 4 23 24 M V30 26 4 24 22 M V30 27 1 20 25 M V30 28 4 27 25 M V30 29 4 28 26 M V30 30 4 25 29 M V30 31 4 26 27 M V30 32 4 29 30 M V30 33 4 30 28 M V30 34 1 26 31 M V30 35 4 33 31 M V30 36 4 34 32 M V30 37 4 31 35 M V30 38 4 32 33 M V30 39 4 35 36 M V30 40 4 36 34 M V30 41 10 1 37 M V30 42 10 37 9 M V30 43 10 15 37 M V30 44 10 37 21 M V30 45 10 27 37 M V30 46 10 37 33 M V30 47 1 38 39 M V30 48 1 39 40 M V30 49 1 39 41 M V30 50 1 39 42 M V30 51 1 43 44 M V30 52 1 44 45 M V30 53 1 44 46 M V30 54 1 44 47 M V30 55 2 48 49 M V30 56 1 48 50 M V30 57 1 30 48 M V30 58 2 51 52 M V30 59 1 51 53 M V30 60 1 12 51 M V30 END BOND M V30 END CTAB M END

100962 +

RDKit 2D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 49 56 0 0 0 M V30 BEGIN ATOM M V30 1 N 10.2493 -3.59052 0 0 M V30 2 C 8.75055 -2.72579 0 0 M V30 3 C 9.24857 -3.59024 0 0 M V30 4 C 9.25102 -1.85895 0 0 M V30 5 C 10.7518 -2.72022 0 0 M V30 6 C 10.2467 -1.85704 0 0 M V30 7 C 8.74804 -4.45596 0 0 M V30 8 C 8.74863 -6.18626 0 0 M V30 9 N 9.2482 -5.32271 0 0 M V30 10 C 7.74768 -6.18632 0 0 M V30 11 C 7.74309 -4.45602 0 0 M V30 12 C 7.24813 -5.32502 0 0 M V30 13 C 9.24828 -7.05248 0 0 M V30 14 C 10.7472 -7.91682 0 0 M V30 15 N 10.249 -7.05251 0 0 M V30 16 C 10.247 -8.78379 0 0 M V30 17 C 8.74604 -7.92293 0 0 M V30 18 C 9.25131 -8.78597 0 0 M V30 19 C 11.7472 -7.91702 0 0 M V30 20 C 13.2451 -7.05074 0 0 M V30 21 N 12.2474 -7.05028 0 0 M V30 22 C 13.7459 -7.91735 0 0 M V30 23 C 12.2501 -8.78709 0 0 M V30 24 C 13.2502 -8.78083 0 0 M V30 25 C 13.7451 -6.18471 0 0 M V30 26 C 13.7434 -4.45441 0 0 M V30 27 N 13.2444 -5.31826 0 0 M V30 28 C 14.7444 -4.45374 0 0 M V30 29 C 14.75 -6.18403 0 0 M V30 30 C 15.2444 -5.31473 0 0 M V30 31 C 13.2432 -3.58849 0 0 M V30 32 C 11.7437 -2.72508 0 0 M V30 33 N 12.2425 -3.58908 0 0 M V30 34 C 12.2434 -1.8578 0 0 M V30 35 C 13.7449 -2.71774 0 0 M V30 36 C 13.2391 -1.85501 0 0 M V30 37 Ni 11.2493 -5.33155 0 0 CHG=2 M V30 38 F 15.009 -3.2 0 0 M V30 39 B 15.875 -2.7 0 0 CHG=-1 M V30 40 F 15.375 -1.83397 0 0 M V30 41 F 16.741 -2.2 0 0 M V30 42 F 16.375 -3.56603 0 0 M V30 43 F 5.63397 -3.275 0 0 M V30 44 B 6.5 -2.775 0 0 CHG=-1 M V30 45 F 6 -1.90897 0 0 M V30 46 F 7.36603 -2.275 0 0 M V30 47 F 7 -3.64103 0 0 M V30 48 S 16.2444 -5.31473 0 0 M V30 49 S 6.24813 -5.32502 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 4 9 7 M V30 9 4 10 8 M V30 10 4 7 11 M V30 11 4 8 9 M V30 12 4 11 12 M V30 13 4 12 10 M V30 14 1 8 13 M V30 15 4 15 13 M V30 16 4 16 14 M V30 17 4 13 17 M V30 18 4 14 15 M V30 19 4 17 18 M V30 20 4 18 16 M V30 21 4 21 19 M V30 22 4 22 20 M V30 23 4 19 23 M V30 24 4 20 21 M V30 25 4 23 24 M V30 26 4 24 22 M V30 27 1 20 25 M V30 28 4 27 25 M V30 29 4 28 26 M V30 30 4 25 29 M V30 31 4 26 27 M V30 32 4 29 30 M V30 33 4 30 28 M V30 34 1 26 31 M V30 35 4 33 31 M V30 36 4 34 32 M V30 37 4 31 35 M V30 38 4 32 33 M V30 39 4 35 36 M V30 40 4 36 34 M V30 41 10 1 37 M V30 42 10 37 9 M V30 43 10 15 37 M V30 44 10 37 21 M V30 45 10 27 37 M V30 46 10 37 33 M V30 47 1 38 39 M V30 48 1 39 40 M V30 49 1 39 41 M V30 50 1 39 42 M V30 51 1 43 44 M V30 52 1 44 45 M V30 53 1 44 46 M V30 54 1 44 47 M V30 55 1 30 48 M V30 56 1 12 49 M V30 END BOND M V30 END CTAB M END

100963 +

-INDIGO-12122417592D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 9 9 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.90014 -4.83315 0.0 0 M V30 2 C 5.90014 -4.83315 0.0 0 M V30 3 C 6.40014 -3.96713 0.0 0 M V30 4 C 7.40014 -3.96713 0.0 0 M V30 5 C 7.90014 -4.83315 0.0 0 M V30 6 C 7.40014 -5.69918 0.0 0 M V30 7 C 6.40014 -5.69918 0.0 0 M V30 8 C 7.90014 -3.1011 0.0 0 M V30 9 C 5.90014 -3.1011 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 2 2 3 M V30 3 1 3 4 M V30 4 2 4 5 M V30 5 1 5 6 M V30 6 2 6 7 M V30 7 1 7 2 M V30 8 1 4 8 M V30 9 1 3 9 M V30 END BOND M V30 END CTAB M END +

100964 +

ChemDraw07052415082D 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 -0.714471 0.412500 0.000000 0 M V30 2 C -0.714471 -0.412500 0.000000 0 M V30 3 C 0.000000 -0.825000 0.000000 0 M V30 4 C 0.714471 -0.412500 0.000000 0 M V30 5 C 0.714471 0.412500 0.000000 0 M V30 6 C 0.000000 0.825000 0.000000 0 M V30 7 C -1.428942 0.825000 0.000000 0 M V30 8 C 1.428942 0.825000 0.000000 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 1 7 M V30 8 1 5 8 M V30 END BOND M V30 END CTAB M END +

100966 +

-INDIGO-09052415212D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 24 22 0 0 0 M V30 BEGIN ATOM M V30 1 N 6.225 -5.55 0.0 0 CHG=1 M V30 2 C 5.225 -5.55 0.0 0 M V30 3 C 6.225 -4.55 0.0 0 M V30 4 C 7.225 -5.55 0.0 0 M V30 5 C 6.225 -6.55 0.0 0 M V30 6 C 7.09103 -4.05 0.0 0 M V30 7 C 7.09103 -3.05 0.0 0 M V30 8 C 7.95705 -2.55 0.0 0 M V30 9 C 7.725 -6.41603 0.0 0 M V30 10 C 8.725 -6.41603 0.0 0 M V30 11 C 9.225 -7.28205 0.0 0 M V30 12 C 5.35897 -7.05 0.0 0 M V30 13 C 5.35897 -8.05 0.0 0 M V30 14 C 4.49295 -8.55 0.0 0 M V30 15 C 4.725 -4.68397 0.0 0 M V30 16 C 3.725 -4.68397 0.0 0 M V30 17 C 3.225 -3.81795 0.0 0 M V30 18 P 10.15 -4.25 0.0 0 CHG=-1 M V30 19 F 10.15 -3.25 0.0 0 M V30 20 F 9.28397 -4.75 0.0 0 M V30 21 F 11.016 -4.75 0.0 0 M V30 22 F 10.15 -5.25 0.0 0 M V30 23 F 11.016 -3.75 0.0 0 M V30 24 F 9.28397 -3.75 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 3 6 M V30 6 1 6 7 M V30 7 1 7 8 M V30 8 1 4 9 M V30 9 1 9 10 M V30 10 1 10 11 M V30 11 1 5 12 M V30 12 1 12 13 M V30 13 1 13 14 M V30 14 1 2 15 M V30 15 1 15 16 M V30 16 1 16 17 M V30 17 1 18 19 M V30 18 1 18 20 M V30 19 1 18 21 M V30 20 1 18 22 M V30 21 1 18 23 M V30 22 1 18 24 M V30 END BOND M V30 END CTAB M END +

100967 +

-INDIGO-10242417402D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 2 1 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.0 0.0 0.0 0 M V30 2 C 1.0 0.0 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 3 1 2 M V30 END BOND M V30 END CTAB M END +

100968 +

-INDIGO-01102515192D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 52 58 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.23952 -0.911479 0.0 0 M V30 2 C -2.79762 -1.64865 0.0 0 M V30 3 C -1.93826 -1.63453 0.0 0 M V30 4 N -1.52081 -0.883244 0.0 0 M V30 5 C -1.96271 -0.146077 0.0 0 M V30 6 C -2.82207 -0.160195 0.0 0 M V30 7 C -1.54526 0.605208 0.0 0 M V30 8 N -0.685901 0.619325 0.0 0 M V30 9 C -0.268449 1.37061 0.0 0 M V30 10 C -0.710354 2.10778 0.0 0 M V30 11 C -1.56971 2.09366 0.0 0 M V30 12 C -1.98716 1.34238 0.0 0 M V30 13 C 0.59091 1.38473 0.0 0 M V30 14 N 1.03281 0.647561 0.0 0 M V30 15 C 1.89217 0.661678 0.0 0 M V30 16 C 2.30963 1.41296 0.0 0 M V30 17 C 1.86772 2.15013 0.0 0 M V30 18 C 1.00836 2.13601 0.0 0 M V30 19 Fe 0.199123 -0.451758 0.0 0 CHG=2 M V30 20 N 0.225271 -1.81802 0.0 0 M V30 21 C -0.479574 -2.24676 0.0 0 M V30 22 C -0.460695 -3.07155 0.0 0 M V30 23 C 0.263029 -3.46759 0.0 0 M V30 24 C 0.967873 -3.03885 0.0 0 M V30 25 C 0.948994 -2.21407 0.0 0 M V30 26 C 1.66347 -1.86344 0.0 0 M V30 27 C 2.33535 -2.34218 0.0 0 M V30 28 N 1.60783 -0.829237 0.0 0 M V30 29 C 1.90962 -1.59705 0.0 0 M V30 30 C 2.72547 -1.7196 0.0 0 M V30 31 C 3.23952 -1.07433 0.0 0 M V30 32 C 2.93773 -0.306511 0.0 0 M V30 33 C 2.12188 -0.183966 0.0 0 M V30 34 N 0.178498 2.35324 0.0 0 M V30 35 C -0.188361 2.88423 0.0 0 M V30 36 C -0.771725 3.46759 0.0 0 M V30 37 F 4.59199 1.175 0.0 0 M V30 38 C 5.45801 1.675 0.0 0 M V30 39 F 5.45801 2.675 0.0 0 M V30 40 F 4.95801 0.808975 0.0 0 M V30 41 S 6.32404 1.175 0.0 0 M V30 42 O 7.03115 1.88211 0.0 0 M V30 43 O 7.32404 1.175 0.0 0 M V30 44 O 6.32404 0.175 0.0 0 CHG=-1 M V30 45 F 4.15897 -1.425 0.0 0 M V30 46 C 5.025 -0.925 0.0 0 M V30 47 F 5.025 0.075 0.0 0 M V30 48 F 4.525 -1.79103 0.0 0 M V30 49 S 5.89103 -1.425 0.0 0 M V30 50 O 6.59813 -0.717893 0.0 0 M V30 51 O 6.89103 -1.425 0.0 0 M V30 52 O 5.89103 -2.425 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 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 11 M V30 12 2 11 12 M V30 13 1 12 7 M V30 14 1 9 13 M V30 15 2 13 14 M V30 16 1 14 15 M V30 17 2 15 16 M V30 18 1 16 17 M V30 19 2 17 18 M V30 20 1 18 13 M V30 21 2 20 21 M V30 22 1 21 22 M V30 23 2 22 23 M V30 24 1 23 24 M V30 25 2 24 25 M V30 26 1 25 20 M V30 27 10 4 19 M V30 28 10 8 19 M V30 29 10 14 19 M V30 30 10 20 19 M V30 31 1 25 26 M V30 32 1 15 26 M V30 33 1 26 27 M V30 34 2 28 29 M V30 35 1 29 30 M V30 36 2 30 31 M V30 37 1 31 32 M V30 38 2 32 33 M V30 39 1 33 28 M V30 40 1 29 26 M V30 41 10 28 19 M V30 42 3 34 35 M V30 43 1 35 36 M V30 44 10 34 19 M V30 45 1 37 38 M V30 46 1 38 39 M V30 47 1 38 40 M V30 48 1 38 41 M V30 49 2 41 42 M V30 50 2 41 43 M V30 51 1 41 44 M V30 52 1 45 46 M V30 53 1 46 47 M V30 54 1 46 48 M V30 55 1 46 49 M V30 56 2 49 50 M V30 57 2 49 51 M V30 58 1 49 52 M V30 END BOND M V30 END CTAB M END

100969 +

-INDIGO-01102515192D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 52 58 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.23952 -0.911479 0.0 0 M V30 2 C -2.79762 -1.64865 0.0 0 M V30 3 C -1.93826 -1.63453 0.0 0 M V30 4 N -1.52081 -0.883244 0.0 0 M V30 5 C -1.96271 -0.146077 0.0 0 M V30 6 C -2.82207 -0.160195 0.0 0 M V30 7 C -1.54526 0.605208 0.0 0 M V30 8 N -0.685901 0.619325 0.0 0 M V30 9 C -0.268449 1.37061 0.0 0 M V30 10 C -0.710354 2.10778 0.0 0 M V30 11 C -1.56971 2.09366 0.0 0 M V30 12 C -1.98716 1.34238 0.0 0 M V30 13 C 0.59091 1.38473 0.0 0 M V30 14 N 1.03281 0.647561 0.0 0 M V30 15 C 1.89217 0.661678 0.0 0 M V30 16 C 2.30963 1.41296 0.0 0 M V30 17 C 1.86772 2.15013 0.0 0 M V30 18 C 1.00836 2.13601 0.0 0 M V30 19 Co 0.199123 -0.451758 0.0 0 CHG=2 M V30 20 N 0.225271 -1.81802 0.0 0 M V30 21 C -0.479574 -2.24676 0.0 0 M V30 22 C -0.460695 -3.07155 0.0 0 M V30 23 C 0.263029 -3.46759 0.0 0 M V30 24 C 0.967873 -3.03885 0.0 0 M V30 25 C 0.948994 -2.21407 0.0 0 M V30 26 C 1.66347 -1.86344 0.0 0 M V30 27 C 2.33535 -2.34218 0.0 0 M V30 28 N 1.60783 -0.829237 0.0 0 M V30 29 C 1.90962 -1.59705 0.0 0 M V30 30 C 2.72547 -1.7196 0.0 0 M V30 31 C 3.23952 -1.07433 0.0 0 M V30 32 C 2.93773 -0.306511 0.0 0 M V30 33 C 2.12188 -0.183966 0.0 0 M V30 34 N 0.178498 2.35324 0.0 0 M V30 35 C -0.188361 2.88423 0.0 0 M V30 36 C -0.771725 3.46759 0.0 0 M V30 37 F 3.45897 1.925 0.0 0 M V30 38 C 4.325 2.425 0.0 0 M V30 39 F 4.325 3.425 0.0 0 M V30 40 F 3.825 1.55897 0.0 0 M V30 41 S 5.19103 1.925 0.0 0 M V30 42 O 5.89813 2.63211 0.0 0 M V30 43 O 6.19103 1.925 0.0 0 M V30 44 O 5.19103 0.925 0.0 0 CHG=-1 M V30 45 F 3.85897 -0.575 0.0 0 M V30 46 C 4.725 -0.075 0.0 0 M V30 47 F 4.725 0.925 0.0 0 M V30 48 F 4.225 -0.941025 0.0 0 M V30 49 S 5.59103 -0.575 0.0 0 M V30 50 O 6.29813 0.132107 0.0 0 M V30 51 O 6.59103 -0.575 0.0 0 M V30 52 O 5.59103 -1.575 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 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 11 M V30 12 2 11 12 M V30 13 1 12 7 M V30 14 1 9 13 M V30 15 2 13 14 M V30 16 1 14 15 M V30 17 2 15 16 M V30 18 1 16 17 M V30 19 2 17 18 M V30 20 1 18 13 M V30 21 2 20 21 M V30 22 1 21 22 M V30 23 2 22 23 M V30 24 1 23 24 M V30 25 2 24 25 M V30 26 1 25 20 M V30 27 10 4 19 M V30 28 10 8 19 M V30 29 10 14 19 M V30 30 10 20 19 M V30 31 1 25 26 M V30 32 1 15 26 M V30 33 1 26 27 M V30 34 2 28 29 M V30 35 1 29 30 M V30 36 2 30 31 M V30 37 1 31 32 M V30 38 2 32 33 M V30 39 1 33 28 M V30 40 1 29 26 M V30 41 10 28 19 M V30 42 3 34 35 M V30 43 1 35 36 M V30 44 10 34 19 M V30 45 1 37 38 M V30 46 1 38 39 M V30 47 1 38 40 M V30 48 1 38 41 M V30 49 2 41 42 M V30 50 2 41 43 M V30 51 1 41 44 M V30 52 1 45 46 M V30 53 1 46 47 M V30 54 1 46 48 M V30 55 1 46 49 M V30 56 2 49 50 M V30 57 2 49 51 M V30 58 1 49 52 M V30 END BOND M V30 END CTAB M END

100970 +

-INDIGO-11172411382D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 19 0 0 0 M V30 BEGIN ATOM M V30 1 N -2.59808 -0.5 0.0 0 M V30 2 C -1.73205 0.0 0.0 0 M V30 3 C -1.73205 1.0 0.0 0 M V30 4 C -0.866025 1.5 0.0 0 M V30 5 C 0.0 1.0 0.0 0 M V30 6 C 0.0 0.0 0.0 0 M V30 7 N 0.866026 -0.5 0.0 0 CHG=1 M V30 8 C 0.866025 -1.5 0.0 0 M V30 9 C 1.73205 0.0 0.0 0 M V30 10 C 2.59808 -0.5 0.0 0 M V30 11 C 3.4641 0.0 0.0 0 M V30 12 N 4.33013 -0.5 0.0 0 M V30 13 C 3.4641 1 0.0 0 M V30 14 C 2.59808 1.5 0.0 0 M V30 15 C 1.73205 1 0.0 0 M V30 16 C 0.866026 1.5 0.0 0 M V30 17 C -0.866025 -0.5 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 2 2 3 M V30 3 1 3 4 M V30 4 2 4 5 M V30 5 1 5 6 M V30 6 1 6 7 M V30 7 1 7 8 M V30 8 2 7 9 M V30 9 1 9 10 M V30 10 2 10 11 M V30 11 1 11 12 M V30 12 1 11 13 M V30 13 2 13 14 M V30 14 1 9 15 M V30 15 1 15 14 M V30 16 2 15 16 M V30 17 1 16 5 M V30 18 2 6 17 M V30 19 1 17 2 M V30 END BOND M V30 END CTAB M END +

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