53239540 -OEChem-05062404243D 53 56 0 0 0 0 0 0 0999 V2000 4.0714 1.6592 0.0690 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2527 -1.3741 0.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 0.0164 -0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 1.8353 -0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 2.9080 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 0.4938 -0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 -0.9124 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0209 -0.6149 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2041 0.4211 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 1.1625 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9780 -1.8000 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1340 -0.7880 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 0.6921 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2706 1.7415 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 2.7654 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 0.3705 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 1.5147 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 3.8275 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 -2.1160 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9939 3.3660 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 -3.3218 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 5.2095 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -3.8688 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 -3.8934 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 -4.9876 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -5.0120 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9416 -5.5592 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 6.2646 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0625 -0.9897 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4084 0.1078 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1171 0.8367 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6378 1.1923 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0849 1.7712 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 1.8251 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5846 -2.5901 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1279 -2.2344 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1344 -0.4767 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7804 -1.5435 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 0.0757 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 0.0848 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 2.7696 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 -0.9604 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 -2.1615 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7684 -2.1409 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9186 3.9246 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 5.4802 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 -3.4314 -2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -3.4753 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -5.4134 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 -5.4569 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 -6.4301 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 7.2791 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 6.1372 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 42 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 28 2 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 53239540 > 1 > 1 18 59 32 25 41 27 49 57 2 34 48 62 45 54 58 43 24 23 63 50 51 60 35 44 55 26 11 40 53 13 4 29 33 12 61 39 31 10 37 14 21 22 56 17 8 15 38 3 6 28 20 5 30 42 46 36 47 16 9 7 52 19 > 39 1 -0.08 10 0.27 11 0.28 12 0.28 13 0.37 14 0.72 15 0.26 16 0.41 17 0.04 18 -0.05 19 0.51 2 -0.56 20 -0.11 21 -0.14 22 -0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.3 3 -0.81 4 -0.87 41 0.4 42 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 -0.87 8 0.27 9 0.27 > 9.2 > 10 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 4 donor 1 7 donor 4 4 5 6 14 cation 5 1 15 17 18 20 rings 6 2 3 8 9 11 12 rings 6 21 23 24 25 26 27 rings 6 5 6 14 15 16 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 032C5EF400000001 > 68.875 > 50.824 > 10050765 1 18338797811274368285 10319688 140 18411138039323327007 10319688 45 17762902060974013968 10411042 1 18122904222575925990 11014199 57 17980199686749118736 11056379 131 17186445638414804486 11488393 25 18408047298872659922 11719270 70 18338509867085081337 12788726 201 17180817246644050386 13785724 45 18125726686351631415 13955234 65 18411702118668394665 14790565 3 17978790434685646061 14844126 61 17182506092357001208 15328684 2 17202784644093536059 15400415 2 18122343747188578125 15419008 42 17970320747100388325 15927050 60 18268993270590064127 16992752 21 17979644433842127910 16993438 75 17469320791559534043 17138139 8 17534351032858797698 17492 89 18339641136396940661 17859628 70 18410856577120449573 19319366 153 18128251384050645957 19427546 62 17978228588549934324 20028762 73 18270118036666796254 20609170 109 16741095175529682842 21133410 32 16230321566656545274 21796203 349 18052009972217907443 22311459 1 18410856577184051932 22956985 138 18264201423148850922 23559900 14 18336820880597779217 23845131 108 17835516403159870568 249999 5 18412259553688615931 255183 451 18200033906649678102 3178227 256 18339081596405310376 32027 91 18336542699940437207 3627633 1 17834393419714585196 4461854 278 17471030532299124315 6058803 2 18202568372132588065 613672 6 17905866112037015423 6673363 416 18053112727669813046 6679774 75 18189881180463199514 6695519 79 17908439283274204721 6697151 62 18049414008548244789 6700243 42 17124255117881069086 77188 2 18267019445169529004 7970288 3 18049720711884367975 9658208 31 17692818498763308592 9777508 108 17332521783534691585 > 549.3 14.31 10.07 0.96 40.77 1.18 0.01 7.45 -0.1 -23.98 0.33 0.1 1.06 0.98 > 1160.21 > 309.9 > 2 5 10 $$$$