3981198 -OEChem-04262418403D 37 40 0 0 0 0 0 0 0999 V2000 -1.0512 0.6405 0.2575 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -2.7675 0.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -1.4638 0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9413 0.7019 -0.1817 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -0.2884 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -1.5623 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -0.6616 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 -0.4795 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -1.7786 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 0.3276 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 -0.1937 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 0.8754 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -1.6918 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 -2.6003 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 0.2405 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 1.0063 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5723 -0.0090 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 2.1491 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1044 1.2647 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 2.3433 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 0.8339 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5713 1.5998 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2453 1.5135 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -2.7064 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 -2.2640 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6121 -3.5349 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 -2.8241 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -2.2367 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -0.8441 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9747 -0.2868 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 1.0814 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 2.9991 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1785 1.4179 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6723 3.3360 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1909 0.7665 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0231 2.1287 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 1.9754 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 13 2 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 28 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 13 1 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 21 1 0 0 0 0 15 30 1 0 0 0 0 16 22 2 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 3981198 > 0.6 > 1 11 12 9 2 4 6 8 5 7 10 3 > 34 1 -0.08 10 0.05 11 0.12 12 0.18 13 0.63 14 0.18 15 -0.15 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 0.15 28 0.37 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.63 5 -0.01 6 -0.18 7 -0.05 8 0.53 9 -0.15 > 2 > 7 1 2 acceptor 1 3 donor 1 4 acceptor 5 1 5 6 7 9 rings 6 10 15 16 21 22 23 rings 6 11 12 17 18 19 20 rings 6 3 4 8 11 12 13 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 003CBF8E00000001 > 62.7836 > 35.554 > 10 15 17967536791436026793 10014705 185 18410289233520914671 10906281 52 17775016660968028273 11089746 13 17632290185831796232 12107183 9 18339072667247579202 12236239 1 18343301478929729274 12390115 104 18270693059620663071 12596602 18 17967534554132560585 12616971 3 18260819402464538922 12788726 201 17417819379130345337 13167372 99 18340488859292737736 13540713 5 18339622517134379886 13583140 156 18113905948901068659 13631057 29 18198617938275342239 13675066 3 17821732710929847167 13685833 64 10015577320668864373 13785724 45 17619631280728497050 13955234 65 18188770522799697730 14790565 3 18337955704935031548 15183329 4 18131073723109217548 15188451 53 15647347385422191649 15196674 1 18338795719165911062 15348495 7 17531535372436700592 15475509 35 15936960826863479530 15778101 99 18341615948794335654 19427546 20 18270676610202089399 20157964 124 18337670819954611541 20281389 69 18408321103069798065 204376 136 18342740677003502375 20511986 3 18271511074722856992 20645477 56 18260543416339695813 21033648 144 18200016443523746309 21033648 29 18115572786890968805 21236236 1 18342737472847155935 21421861 104 18041829615899872410 22956985 138 13263777561956624848 23198884 109 16630529527179847157 23402655 69 18343017822257299478 23559900 14 17988928830043273694 25147074 1 18342160172981036023 2838139 119 18412257333386021173 29717793 49 17489311863262786012 300161 21 18272083911754225752 312425 54 16298106458703568609 335352 9 18410292502645226342 3472631 163 18343867735754689980 34934 24 18411696586592190159 350125 39 18335417955305944268 3545911 37 18410576179885020652 397830 11 17895491301148429601 4073 2 17894918468058938018 4340502 62 17385729071052510659 474 4 18334576867243284202 5104073 3 18335413625651720026 59755656 215 18271251526102708732 633830 44 18410853309004096982 6697151 62 17175428630388433227 8272917 22 18411139109002279366 > 461.35 15.69 2.53 0.95 0.06 0.92 0.09 -10.55 1.22 -0.63 -0.34 1.27 -0.06 -0.88 > 1017.934 > 247.8 > 2 5 10 $$$$