41011535 -OEChem-04192406043D 59 62 0 0 0 0 0 0 0999 V2000 -1.3375 0.4548 -0.4589 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9117 -0.7785 1.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -2.6843 -1.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4204 -1.1027 1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 -1.0151 0.1793 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9598 -0.3983 -1.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 1.9342 -0.8352 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 -0.6870 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 0.1722 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9531 -1.5863 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 -0.6923 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6543 -0.2672 2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7394 -1.9345 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -0.4135 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 -1.5560 -1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 0.7619 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 -1.2220 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 -2.1241 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 -1.8555 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 2.9664 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 -1.9219 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5421 -1.5362 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 3.2658 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 3.6910 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1569 -1.6692 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8434 -1.2834 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1508 -1.3499 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 4.2896 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 4.7149 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 5.0142 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6652 -1.1872 2.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1445 -1.7525 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -1.4641 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 0.2789 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 0.5207 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 0.9523 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 -0.8181 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7633 -2.4768 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 -1.6629 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 0.0578 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8566 0.5908 2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 -1.0253 2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2498 -2.7265 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7348 -2.2958 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 0.5501 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 -1.1860 -2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 -3.1662 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 -2.1704 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 -1.4811 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 2.7086 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 3.4672 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3264 -1.7380 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6136 -1.0351 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 4.5229 2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 5.2792 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 5.8115 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7249 -0.9611 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0923 -0.4361 3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4952 -2.2012 2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 15 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 3 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M CHG 1 5 1 M END > 41011535 > 1 > 2 6 16 12 4 15 13 3 18 20 5 8 19 1 7 9 14 17 11 10 > 41 1 -0.24 10 0.5 12 0.28 13 0.28 14 0.3 15 0.62 16 0.65 17 0.12 18 -0.18 19 0.03 2 -0.56 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 0.45 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.96 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.42 7 -0.63 8 0.5 9 0.5 > 8.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 1 6 15 16 17 rings 6 19 21 22 25 26 27 rings 6 2 5 9 10 12 13 rings 6 20 23 24 28 29 30 rings > 31 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0271C94F00000002 > 87.0265 > 45.672 > 10006869 2 18270688687634392524 10074138 170 18263359188267210384 102385 1 17907866093438773870 10290309 65 17845926326850630526 10369192 42 10663827390452344067 10439779 11 17841714315802914919 10674148 151 14779258722322885151 10764073 3 17274820293940475768 10930396 42 18196626645370482242 11136131 41 17761498388727738681 11297750 10 17413622478632932062 11456790 92 18261127287875459915 11646440 116 18408045125635441107 12218070 45 17274528957856303319 12539745 222 17676200234758716366 12539765 74 12894534134636878863 12788726 201 18335996324007049910 13150687 139 9799418849301604560 13540713 4 17842846521381560518 13782708 43 17532945011522789059 14028597 1 17895194359388207842 14150022 121 18202000997914309968 15131766 46 14763482986203150218 15444296 7 11671483660501212426 15775530 1 17554630404083545142 17980427 23 17346037887270378975 19301679 30 18336273327633505734 20642791 105 18335699386890091756 21344244 181 12757147991550033176 21814621 53 16660638609186691733 23576562 1 11095297747408173514 23845131 108 17621323437602588145 24180151 40 18118387459032133611 24771293 8 17846498183495065598 2747138 104 18409448086099625306 3552219 110 18041006154763186532 44249763 50 9943508706172447390 513202 73 18411129238850916032 54728670 133 18269828723138140981 58260988 647 15647051564732595598 6086070 43 18263907982731299375 9896288 288 18265048025511571882 > 609.26 19.35 5.43 1.96 17.74 11.48 0.79 -21.07 14.97 -4.33 0.07 0.03 -0.38 0.57 > 1283.114 > 344.6 > 2 5 10 $$$$