3161426 -OEChem-04162403363D 50 52 0 0 0 0 0 0 0999 V2000 7.5633 -0.9126 1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 0.3424 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 -2.3624 -0.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7827 1.7314 0.1143 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.7929 2.6055 0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6451 -0.0557 0.2669 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5392 -0.0527 0.3285 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 -0.1531 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5236 1.6124 0.1660 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3969 -1.2470 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 1.1668 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 -0.8565 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 0.8320 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 -0.0795 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9297 -0.1682 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6692 0.6927 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5509 -1.2609 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 1.0763 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1662 0.4635 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 -1.2852 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 1.0520 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 -0.1287 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9723 1.3526 -1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 -1.2360 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 -0.9214 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3033 -1.7148 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4284 -0.8668 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9347 0.3738 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 -1.8957 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 -1.8152 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 1.7716 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 1.7675 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 -1.7543 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 -0.2518 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 0.3116 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 1.7601 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3237 0.4559 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4567 1.7456 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -2.1770 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 2.0106 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5028 0.6518 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4024 -0.5849 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -2.2378 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 1.9597 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0422 1.1512 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6982 1.1694 -2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7996 2.4108 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 0.7322 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2994 -2.7651 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4679 -1.1335 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 24 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 8 48 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 M CHG 2 4 -1 9 1 M END > 3161426 > 1 > 1 21 30 40 32 39 7 37 18 3 24 25 27 8 38 33 9 31 10 43 11 4 20 22 5 6 42 29 2 41 36 28 15 26 19 34 13 35 14 12 16 17 23 > 33 1 -0.57 10 0.37 11 0.37 12 0.3 13 0.3 14 0.1 15 0.57 16 0.06 17 -0.15 18 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.12 24 0.71 25 0.05 26 -0.15 27 -0.15 28 0.22 3 -0.57 39 0.15 4 -0.52 40 0.15 43 0.15 44 0.15 48 0.37 49 0.15 5 -0.52 50 0.15 6 -0.84 7 -0.66 8 -0.55 9 0.96 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 8 donor 5 2 25 26 27 28 rings 6 14 17 18 20 21 22 rings 6 6 7 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00303D5200000001 > 74.7786 > 60.988 > 10 15 18334580119277241505 10050765 1 18124877850437540202 100830 39 18340767045079062025 10299344 5 18333447651220989627 106641 1 11530482246858679804 10666366 153 17346883347535860384 11181472 205 18339930316582059640 11315181 36 18113898282685268219 11638347 137 11674866798589203360 12089408 11 18334292076652262066 12144603 126 18261114080323555292 12236239 1 18335417988868993587 13383665 225 18269011820943867908 13530399 1 18187369835138351188 13533116 47 17458893856605277146 13885169 127 18272369759007760745 13947934 56 18341891837221309304 14251764 18 18334290972328598410 14251764 46 16153705435789411615 14294032 229 18266181638626537025 14428016 248 18040441005617769276 14617042 71 17096095805213641644 15131766 46 14331405737061521474 15183329 4 18187635912877883099 15198563 99 16629975343286729736 15301273 46 17060338522440179106 15419008 47 16630520722090774809 15461852 350 17275094060304964893 1577012 14 18408879625318041283 15980000 95 18187365441339490756 16087824 20 18340486669540171417 1754911 235 18409169935480102660 195137 175 18409171008351735120 21150785 3 17894629275626947406 21267235 1 18271527593161913170 21315763 28 18340483461109111951 22224240 67 14045740435173788508 232437 2 18413389855916091270 246663 6 16415485969725758814 3004659 81 18409162246997895752 3092352 35 18040434408004898043 335352 9 18413385458370233567 4017518 198 16774081786302632382 4073 2 17968379060234846675 4325135 7 18335420184098318558 4625314 4 17560799983360327140 5028188 123 18200876287971481470 5758199 1 17967249797421163722 59521270 166 18412263926503127598 59567204 34 18342175536706794793 59682541 35 13118001115068994774 6328613 192 18410292540936181649 67123 10 17894911858241262902 9663363 56 16774077376789619848 > 526.96 31.32 1.84 0.9 16.21 0.32 -0.03 10.65 -6.28 -3.22 0 1.44 -0.02 -2.52 > 1116.742 > 292.6 > 2 5 10 $$$$