12387471 -OEChem-03282409203D 35 37 0 0 0 0 0 0 0999 V2000 5.6777 -0.5483 0.2688 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 2.4980 0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 -2.7487 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 -1.9177 0.7637 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4419 -0.2258 -0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 1.2623 -0.5268 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1776 0.4859 1.5338 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 0.5572 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0797 0.5352 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 -0.8131 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 1.2935 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 0.8368 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 -0.7794 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 -1.5465 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -0.0166 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 1.4318 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -0.1901 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7173 1.2442 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8387 -1.4988 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 1.0068 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -0.6152 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9245 0.5587 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 -0.8101 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 2.2483 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 -1.3575 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 2.2311 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 -0.6569 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6972 2.3114 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9098 -2.5659 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5412 1.4913 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 -1.4046 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8184 1.0931 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9259 -1.3413 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8523 1.2263 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3148 0.0704 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 14 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 19 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 21 2 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M END > 12387471 > 0.6 > 2 14 7 18 17 3 20 11 6 19 16 4 13 10 1 12 21 5 15 8 9 > 35 1 1.45 10 0.09 11 0.47 12 0.1 13 -0.14 14 0.47 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.42 35 0.42 4 -0.65 5 -0.65 6 -0.6 7 -0.98 8 0.09 9 0.11 > 3 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 6 12 15 16 17 20 21 rings 6 8 10 18 19 22 23 rings 6 8 9 10 11 13 14 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00BD048F00000002 > 59.2038 > 50.786 > 10 15 18201711882438368264 10299344 5 18334018277035297478 11315181 36 18411422825714489769 11524674 6 17060337418233145503 12107183 9 17686336465014879321 12236239 1 18260270754272178245 12596602 18 17988923383744706546 12616971 3 18113900497949201604 13167823 11 18333450953945228268 13288520 33 18410014342987648469 13533116 47 18261112997865338960 13551218 46 18337390448341994815 13862211 1 18341613763505295167 14251764 18 18413390955981204143 14341114 176 18131068247268580016 14849402 71 18264205993253504136 15042514 8 18340491192209000631 15183329 4 18408606963223689142 15348495 7 17560513010419510354 15537594 2 18113333107253271434 17857418 61 18334575745903346380 1813 80 17458632168600687414 19489759 90 17418379086646740227 200 152 17894911832202492225 21033648 29 16128366026364751440 21267235 1 18334303071156408703 21792934 111 18412822508849946217 22061861 79 14418128492409715842 221357 26 11818992985253423766 2297311 6 18272941509238538244 23035841 295 18409449172520388802 23402539 116 18202561800689609469 23522609 53 17970941927672107148 23559900 14 18272364325695121264 23622692 88 18410011035340565501 3004659 81 18335710455305253660 335352 9 18411700989761954437 3383291 50 18336547235273649195 34797466 226 17917719028611694356 350125 39 18408604751336740964 351380 3 18040431088316476658 4073 2 18043536212670218818 4214541 1 18410575076136785773 4325135 7 18187368736184709902 5104073 3 18269563891386094681 5364581 5 17771325737846626080 5385378 56 17916039975455800819 559249 180 18334292037754651431 5924683 9 17631440327894817687 59755656 215 18131078095449365310 59755656 520 13830126183271078253 67856867 119 18264488563019243628 7226269 152 17632298952155310409 > 443.74 16.06 1.95 0.98 10.02 0.32 -0.06 3.27 -3.81 -1.27 0.21 0.83 -0.02 -1.11 > 965.858 > 241.4 > 2 5 10 $$$$