60194035 -OEChem-03282421103D 68 73 0 1 0 0 0 0 0999 V2000 -0.5979 -4.0092 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1730 -0.9242 -0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6963 0.5630 -2.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 6.0442 0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 -2.0175 -0.4182 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 -0.4968 -1.2503 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 1.3117 0.1748 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5660 -0.3871 2.2144 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 -0.1719 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -1.5406 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 0.7499 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 0.4108 -2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -0.3835 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -1.1485 -0.2650 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4369 0.2678 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -0.3812 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -1.1260 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 -3.7154 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 2.1528 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 -3.2732 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 -4.0505 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 -5.1699 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 2.4726 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2139 -5.1491 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 -1.3697 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 3.1887 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 0.0079 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8957 3.7673 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 4.4879 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 4.7720 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -0.1273 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 -1.2545 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 0.8703 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 6.2708 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 -1.3357 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 0.6941 2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 -1.4337 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -2.3108 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 0.4570 -2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 1.4418 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 0.5943 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 -0.9163 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3938 -1.3668 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -1.3942 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 0.1127 -3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8939 -1.1541 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 -2.1674 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -3.0224 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0191 -4.4482 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8433 -3.2792 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -5.3128 2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 -5.8934 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 1.2388 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 -4.8059 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 -6.0773 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 -2.4252 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 -0.8152 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 2.9966 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 3.9207 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 5.2773 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7870 -1.0728 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 -2.0510 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 1.7611 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7408 7.3350 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 5.7157 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3089 6.0685 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1851 -2.1947 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8094 1.4427 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 25 1 0 0 0 0 2 61 1 0 0 0 0 3 27 2 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 7 53 1 0 0 0 0 8 35 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 28 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 62 1 0 0 0 0 33 36 2 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 35 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 60194035 > 1 > 1 24 25 36 7 21 35 10 26 18 5 27 31 16 32 6 4 28 22 34 29 2 11 23 12 37 39 33 15 20 38 9 13 19 30 8 17 14 3 > 39 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 18 0.05 2 -0.68 20 0.58 23 -0.15 25 0.28 26 -0.15 27 0.54 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.09 32 -0.15 33 -0.15 34 0.28 35 0.16 36 0.16 4 -0.36 5 -0.66 53 0.27 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.4 62 0.15 63 0.15 67 0.15 68 0.15 7 0.03 8 -0.62 9 0.18 > 8.4 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 acceptor 4 18 21 22 24 rings 5 7 11 15 19 23 rings 6 19 23 26 28 29 30 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 6 8 31 32 33 35 36 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CF300000001 > 105.8904 > 71.226 > 10074138 170 18410857620665731601 10319926 262 18199462178795563366 11059845 2 18192138306072949152 11136131 41 17686623442683556929 11297750 10 17828476205228506615 11399510 152 18198038423012577114 11488393 25 17617939575130588923 12128747 34 18200309893576179606 12202916 173 18271512170383104247 12293681 160 18265590145068397093 12342043 65 17557743293685846086 12788726 201 18410582781313214511 13140716 1 18267037226650372759 13965767 371 17684373854224251564 140371 6 18411426115590685285 14705955 166 18200855319798958064 14950920 106 18262779832176671240 15684970 41 18051397763284405587 15878777 1 10472256360875981207 15950262 2 15264842506971858435 16096371 109 17401207768205531385 16114785 44 18269558239372702369 19315092 285 16664261539261951280 21033648 29 18124606275688118028 21133410 221 17628878393247131472 21639891 77 18262797501392850615 22956985 138 17468754547007058411 24180151 40 18120635956485024707 283562 15 18338507522823838669 32027 91 17758112988415913211 3418910 222 18191305078244870536 376196 1 17699285460710224572 3886686 26 18118958088856838266 4144715 1 18412545376263928624 57527293 21 17558552658834681518 6004065 56 18126272280569875567 6058803 2 18041580104222792092 613672 6 18269839868377703903 6376802 137 18115587209248529826 6697151 62 17980194511678258095 79837 15 18337114440990293562 9849439 229 17838049304288248129 9896288 288 18411419480088388706 9981440 41 18048042869882294345 > 697.46 12.15 8.48 1.85 23.3 7.54 -0.34 -6.09 5.16 -18.15 5.96 1.77 -0.6 0.11 > 1527.46 > 373.1 > 2 5 10 $$$$