18513266 -OEChem-04192409513D 47 50 0 0 0 0 0 0 0999 V2000 1.0107 0.5839 -1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 1.2424 -0.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 0.3648 0.2285 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8284 0.1317 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9252 0.8409 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 -0.9728 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9051 -0.5280 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 1.8465 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 0.1678 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 -0.3274 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -2.3093 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 2.5672 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5976 3.1291 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 3.5129 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 1.5340 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 1.4901 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 -3.0309 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 -2.8858 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 -0.1703 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3293 2.1451 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 2.0333 1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -4.3290 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -4.1842 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 0.4420 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 1.6119 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 -4.9059 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -1.1369 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 -1.3957 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -0.2377 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 2.8015 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 3.9354 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0296 4.5572 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 1.0699 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 0.8392 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0096 2.4286 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -2.5969 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 -2.3456 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -1.0795 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 3.0573 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 3.0320 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 1.3945 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 2.1420 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 -4.8907 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -4.6340 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 0.0171 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2611 2.1080 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 -5.9168 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 3 19 2 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 27 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M CHG 1 3 1 M END > 18513266 > 0.8 > 7 40 29 45 1 31 34 24 42 43 35 23 22 30 26 11 15 33 6 36 25 21 9 27 32 28 38 44 10 18 20 8 5 19 39 17 12 37 2 16 13 4 3 41 14 > 39 1 -0.57 10 0.55 11 0.05 12 -0.18 13 -0.15 14 -0.15 15 0.14 16 0.22 17 -0.15 18 -0.15 19 0.21 2 0.33 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 3 -0.21 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.24 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.2 6 -0.05 7 -0.15 8 -0.09 9 0.59 > 4 > 6 1 1 acceptor 1 2 cation 5 2 4 5 6 7 rings 6 11 17 18 22 23 26 rings 6 2 5 8 12 13 14 rings 6 3 16 19 20 24 25 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 011A7D7200000007 > 79.381 > 30.549 > 10006869 2 18335127735512698939 10050765 1 17905890276499267429 10074138 170 18193537077134844898 10165383 225 18340212903327916184 10411042 1 17545040863082482378 107951 10 18413112757790422582 1100329 8 17903917004860514515 11014199 57 17689437504617176522 12160290 23 18046036488446508203 12173636 292 18410005529208459188 12553582 1 17328878002332492646 12788726 201 18120919857411902075 13004483 165 17765696306747240462 13140716 1 18337107865511524883 13540713 4 17681563528970012693 138480 1 17401766324364573498 140371 6 17835230525872596039 14251757 5 18339655541601668220 14790565 3 18410300193972356301 14844126 61 18118960545240060626 15042514 8 18120098539748544859 15230672 131 18336272241977211182 15927050 60 18412263904591454238 18785283 64 18048034069167081442 20028762 73 18269846479403256911 20101258 96 17760938732960440024 21033648 29 18341886394332713960 21120745 212 17760099801056447388 21796203 349 16673900055574947330 23366157 5 17683814207073936471 23559900 14 17543904612710079673 23598288 3 17826248559329484418 283562 15 18412258463542122787 3187 122 17188373580039762024 3298306 158 18196938777497015590 4058900 60 18195259831488646208 5265222 85 18336563629263050926 5385378 56 18124322610188091233 57527358 35 15838501772399307019 6442390 28 18410293588243492153 6700243 42 17477529681390579852 7364860 26 17908139872260636471 7808743 9 18337107994777619296 81228 2 18051115184426811299 9981440 41 18335423418108556929 > 519.24 8.53 5.96 1.21 6 7.93 -0.13 -10.03 -0.61 -3.29 -0.52 0.51 0.27 0.99 > 1150.224 > 278.2 > 2 5 10 $$$$