846974 -OEChem-04232416303D 43 45 0 0 0 0 0 0 0999 V2000 -1.1549 0.5202 1.8112 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 -0.3077 2.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 1.9548 1.9477 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -1.8396 -0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 0.1825 0.5268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 -1.2585 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 1.1098 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 -1.5755 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 1.1211 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 -1.3306 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5899 -0.1230 -2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -0.1043 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 0.6895 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -1.4426 1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 0.1119 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 -1.2394 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 -2.0104 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 2.0408 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 0.9028 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 2.8116 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 2.2436 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 -2.4570 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 -1.8837 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 -1.5231 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 0.8540 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 2.1348 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0128 -2.6332 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 -1.0038 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3153 1.2659 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 1.9883 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3042 -1.2440 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 -2.2230 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 -0.4049 -2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 0.1252 -3.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 -2.0722 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0126 -3.0550 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 2.5921 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 0.4951 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 3.8522 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 2.8438 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 -3.3096 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 -2.8206 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 -1.7435 -2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 846974 > 0.8 > 2 13 9 1 16 18 5 12 11 14 6 3 8 10 7 17 4 15 > 22 1 1.45 12 -0.01 14 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.28 3 -0.65 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.85 6 0.36 7 0.36 > 4.4 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 12 13 14 15 16 17 rings 6 13 15 18 19 20 21 rings 7 5 6 7 8 9 10 11 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000CEC7E00000002 > 70.8484 > 30.492 > 10498660 4 16516227601317760111 10756046 5 18409446985970539733 11221954 11 16444476886439940061 11582403 64 17248337620093520752 11725454 13 17171221112936942368 12202030 40 14476972172151917937 12400797 292 18336256903408604911 12553582 1 18046361729715088810 12596599 1 18270409269640710390 12714826 92 14547924782926858537 12892183 10 10303811025340830047 13009979 54 17703239403582455862 13294875 104 16299208160500720032 13583140 156 15408908208466508362 13911987 19 17833563662072220524 14251757 17 18260255348372063959 15209294 21 7853274403425961630 15342816 4 16630239333176789871 16752209 62 17060348405349844457 16945 1 18263365952481719840 17349148 13 18412263965316095136 18186145 218 17312816070227581637 18981168 100 16226062109843218212 20465049 17 17825939326728376021 20671657 53 18337378349381990943 20775530 9 17058381271088782310 21634736 98 18410299081912754806 21731516 1 16702020924142315169 22112679 90 17703246047569620833 22182313 1 17677350414479686168 23114952 82 18261396714292452990 23402539 116 18193288382193101030 23566358 2 18336274538760938094 23598288 3 17701286683879439491 23598291 2 18271259226214211425 238 59 18189615114990174652 25 1 17241889778959600649 2748010 2 18042147447706087128 3323516 105 18187640366621682717 4280585 95 18193832648917563198 4371632 12 14685829100960388088 46194498 28 18335411405053511695 463206 1 17345733279542537399 5262128 65 18410857637692424951 5281201 14 18260260863268340607 5845 1 10409494055788801201 6049 1 17314255369423665808 6438718 38 17547028324944158136 6442390 28 16298392319179362073 > 434.01 7.27 2.79 2.18 3.15 0.44 -0.62 -2.35 5.36 -2.5 0.63 1.42 -0.2 0.07 > 913.46 > 243.2 > 2 5 10 $$$$