71471200 -OEChem-05042416143D 65 66 0 1 0 0 0 0 0999 V2000 -0.8626 -0.6054 0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 1.2706 -0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 -0.4676 -1.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 1.9480 1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 1.9329 1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 -0.7440 1.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -0.7127 0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8223 1.7168 -0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 -2.7331 -2.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 3.7566 -1.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 -2.8457 1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 3.4208 -0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 -2.2680 0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 0.0085 -0.4009 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2374 -0.8399 0.5107 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1080 -0.1445 -0.2571 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0203 0.8253 0.6295 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6041 -0.2674 0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1276 -1.0579 -1.0546 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6011 1.2626 0.1498 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3340 1.3263 0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4035 1.8145 -0.6278 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1188 0.1959 -0.6346 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4141 -1.7787 -2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 3.3329 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 -3.1457 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 -1.4558 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 2.9750 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -2.4182 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -4.5730 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 3.5111 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4481 -3.2402 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 0.6924 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 -0.6881 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 -0.3990 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 0.2462 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9124 -0.6280 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 -1.8140 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 1.6127 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 2.0693 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 1.5496 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 0.6659 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 -1.0769 -2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 -2.2970 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 -2.6284 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1585 3.6452 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1873 3.8231 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 2.4757 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3287 -0.4306 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 1.4487 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 -0.7735 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 -2.0158 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -3.1781 -3.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 4.7241 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 -3.0831 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 -1.8568 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -4.6673 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 -5.2244 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 -4.8832 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3096 2.7294 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 3.8762 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2961 4.3446 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -3.8383 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2774 -2.5956 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8177 -3.9232 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 48 1 0 0 0 0 5 21 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 49 1 0 0 0 0 7 23 1 0 0 0 0 7 27 1 0 0 0 0 8 20 1 0 0 0 0 8 50 1 0 0 0 0 9 24 1 0 0 0 0 9 53 1 0 0 0 0 10 25 1 0 0 0 0 10 54 1 0 0 0 0 11 26 2 0 0 0 0 12 28 2 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 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 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 71471200 > 1.2 > 1 4 9 5 3 10 8 11 7 2 6 > 36 1 -0.56 10 -0.68 11 -0.57 12 -0.57 13 -0.73 14 0.28 15 0.3 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.56 24 0.28 25 0.28 26 0.57 27 0.28 28 0.66 3 -0.56 30 0.06 31 0.06 4 -0.68 45 0.37 48 0.4 49 0.4 5 -0.43 50 0.4 53 0.4 54 0.4 6 -0.68 7 -0.56 8 -0.68 9 -0.68 > 13.4 > 20 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 donor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 4 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 15 16 18 20 22 rings 6 3 14 17 19 21 23 rings > 32 > 10 > 0 > 0 > 0 > 0 > 1 > 2 > 0442906000000001 > 74.4917 > 101.623 > 10675989 125 16175375341084369716 11405975 8 18410576201586743266 12128747 34 18334574638250586314 12633257 1 18270698509923781475 13140716 1 18343587351942219760 13583140 156 18340770450644645098 140371 6 17986119513335404000 14466204 15 18121777223447079720 14725015 67 18265891359330444189 14955137 171 18273220773246237934 21033648 144 18340200886035568701 21065198 57 18408603682142812490 21859007 373 17751337517996071485 23559900 14 18408322198771359088 4073 2 18261957470161158064 5104073 3 18342747346575822435 5265222 85 18114480989130087950 57527293 21 18200887291467190463 > 583.13 12.45 5.42 1.56 4.45 0.31 0.55 0.46 -2.91 1.87 -1.04 0.62 0.67 2.95 > 1178.017 > 334.7 > 2 5 10 $$$$