57318474 -OEChem-03282419053D 41 43 0 1 0 0 0 0 0999 V2000 -3.8031 1.5848 1.3800 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 -1.2297 -0.2371 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.3698 -1.8034 0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 2.1627 0.7751 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 -2.7537 2.3603 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 0.7428 1.1085 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -2.0292 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -0.0702 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 -1.4999 -2.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 1.1979 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 -0.2233 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 1.4204 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 -2.2831 -3.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 2.2722 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 -1.9633 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 -2.2923 1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 0.9145 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 1.3937 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 1.6641 -1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 -2.5516 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 1.6109 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 1.8810 -1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 1.8547 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -3.0762 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -2.0584 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 -0.4549 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 -1.5183 -2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 -1.2036 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -2.2425 -3.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -1.8651 -4.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 -3.3332 -3.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 3.2890 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 -1.6567 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 -2.2877 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 1.2068 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 1.7010 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 -2.8388 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5308 2.0730 -2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 2.0238 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 -0.1378 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3545 1.5765 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 17 2 0 0 0 0 5 16 2 0 0 0 0 5 20 1 0 0 0 0 6 17 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 17 1 0 0 0 0 11 28 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 57318474 > 0.8 > 1 19 38 36 30 42 20 21 11 15 22 13 35 32 31 34 17 28 8 44 45 43 40 37 29 39 10 26 23 27 6 25 24 9 14 41 16 33 18 7 5 3 2 4 12 > 30 1 -0.19 11 -0.15 14 0.16 15 -0.3 16 0.04 17 0.41 18 -0.15 19 -0.15 2 -0.63 20 0.08 21 0.19 22 -0.15 23 -0.15 28 0.15 3 0.46 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.4 41 0.4 5 -0.57 6 -0.9 7 0.37 8 0.1 > 5 > 7 1 13 hydrophobe 1 6 donor 3 3 5 16 cation 3 4 6 17 cation 5 3 5 15 16 20 rings 6 12 18 19 21 22 23 rings 6 4 8 10 11 14 17 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036A9C4A00000001 > 73.4717 > 35.522 > 104564 63 17976278037831294889 1100329 8 17755557383615058138 11421498 54 11823711015487093127 11578080 2 17265313881883234504 13132413 78 16391564216714580077 13134695 92 17474104784010937779 13140716 1 18337099181531030840 13149001 5 17979950157359614199 13965767 371 17407718410365648571 14817 1 14386140219580464182 16945 1 18127397965374366188 18915476 22 17416708884959956438 20600515 1 17828778566013797779 20691752 17 17968676934029201899 22182313 1 18201734972219253638 23419403 2 17698203670117661158 23559900 14 18410294663150854538 2748010 2 18271251607438217404 298252 57 17844501414686633950 3052486 1 17678767680794338979 394222 165 17691639512712021301 4340502 62 18340211800307298673 5104073 3 18118942910975210648 57527452 28 15319606934430174319 5845 1 10431440097003806089 6992083 37 17050497046952089142 81228 2 17970624314597052105 > 441.15 5.15 3.67 2.7 2.25 1.55 2.61 -3.91 -2.01 -1.14 -0.26 -0.18 2.74 2.18 > 952.72 > 245 > 2 5 10 $$$$