60194027 -OEChem-05072423573D 66 71 0 1 0 0 0 0 0999 V2000 3.5893 -2.5504 2.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 1.4571 -2.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 5.3838 0.8559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -1.8523 0.3544 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 -1.3523 -0.7990 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.9958 2.2655 -0.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5984 -1.5602 1.1313 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -1.0730 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 -1.4614 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 -1.6644 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -1.8340 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 0.4580 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 0.9073 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 0.0839 -1.1142 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0697 1.5620 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 -2.2622 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -2.3309 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 2.6921 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 -2.9843 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6386 -3.4275 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 -1.6764 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 0.2528 -2.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 -3.5328 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 1.7436 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 3.1510 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 3.9870 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 -1.6354 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 3.0337 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 4.1374 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 -0.7785 1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6534 -2.4546 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7639 -0.7787 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0199 -2.3798 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 6.4737 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 -0.6525 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 -2.3050 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -2.6115 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.9815 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 -1.7368 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 -2.9124 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 0.4426 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 -1.3376 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 -3.7683 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7549 -2.2948 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2994 -3.1126 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 -4.3360 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 -1.0246 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 -2.7003 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7309 -2.8617 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5879 -4.5395 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 -0.5578 -2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 0.2832 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 0.9008 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 3.9187 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 2.6032 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 3.6139 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 4.8132 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 3.1668 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 1.5527 -3.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 -0.1242 2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 -3.1390 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2486 -0.1283 2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7070 -2.9988 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 7.3862 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 6.3982 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 6.5857 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 59 1 0 0 0 0 3 29 1 0 0 0 0 3 34 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 25 1 0 0 0 0 7 32 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 60194027 > 1 > 1 4 15 14 8 16 11 3 9 6 18 7 12 17 10 20 2 13 19 5 > 38 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 0.58 17 0.05 18 -0.15 2 -0.68 21 0.41 22 0.28 24 -0.15 25 0.26 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 0.16 33 0.16 34 0.28 4 -0.51 5 -0.81 53 0.15 57 0.15 58 0.15 59 0.4 6 0.05 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.62 8 0.16 9 0.22 > 8 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 7 acceptor 4 17 19 20 23 rings 4 4 8 9 10 rings 5 6 12 13 15 18 rings 6 15 18 24 26 28 29 rings 6 5 8 11 12 13 14 rings 6 7 27 30 31 32 33 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CEB00000001 > 100.9058 > 66.153 > 10032420 55 17749107742853593523 10411042 1 18411704244888514278 1100329 8 18194396684732728061 11227688 84 18124864673394474719 11297750 10 18187359926906423949 11488393 25 18338508754878065924 12107183 9 18270133310013808147 12293681 160 17470979529240484077 12422481 6 17988641861333574379 12788726 201 18043818589211195786 12988421 55 17620453041100149992 13140716 1 18267019458144179536 13540713 4 18115005490451197685 13673619 4 18040725744601072871 13785724 45 18342468019072287482 14114211 80 17472146544927370628 14363568 33 18339360872490348104 14444916 359 17977668937869881076 14739800 52 17416968524712844403 14790565 3 17617099543852813181 14849402 71 18268159810351872170 14955137 171 18341054021175220486 15064981 194 17904783089569047292 15081414 286 18340759429958796464 15420108 30 17912927476505886359 15444296 121 18124885560099457265 15775530 1 18042382734351237237 15927050 60 17837216239868016710 17980427 26 17983013650363247916 20028762 73 16969993047540064286 20101258 96 18339359643549231902 20642791 268 18130801044431420067 21639891 77 18190459363705496980 22182313 1 17678154157701208519 22311459 1 18266743674336798064 22440779 20 17459486472003526861 244849 19 17968639623775103991 3411729 13 18126575745583150235 3418910 222 18337961083315306404 3552219 110 17825420451365108782 437815 12 18409170974535568903 469060 322 18196953075364081562 5171179 24 18335977636583187049 5912855 24 17902233313071799010 6058803 2 17986680479325651567 6086070 43 18337103480887641383 86090 222 17313669368486626739 > 662.17 11.95 7.31 1.71 4.86 13.35 0.6 -17.96 -3.42 -9.56 -1.6 1.45 -0.33 2.4 > 1451.167 > 360.4 > 2 5 10 $$$$