44444963 -OEChem-04252405163D 85 86 0 1 0 0 0 0 0999 V2000 -0.1635 4.8148 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 2.3455 -2.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 -0.2925 0.7097 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6846 -1.6275 2.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -0.5347 -2.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 -2.4702 0.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 -1.2300 -1.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1598 0.3367 -1.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 0.2653 0.5157 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 -2.8758 -0.9322 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9979 0.1564 -0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 3.5384 -0.1691 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6136 3.2129 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1613 1.8430 -0.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8853 2.4960 -0.5915 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3318 2.8028 -0.1084 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5100 1.5394 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 1.7650 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1439 1.5182 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 0.0752 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 3.8696 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 0.9585 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 -0.4001 0.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9421 -0.4348 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -0.8627 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 5.8677 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9631 -1.5167 1.4473 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1349 1.5972 2.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 -2.1975 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 -1.9234 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8515 -2.7216 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0107 -2.8661 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6558 -0.2588 1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 -3.4197 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 -2.3560 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6545 0.0883 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 -2.2346 3.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -3.3146 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 -2.7768 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.8804 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -4.6939 -1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5714 1.0366 2.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 3.5954 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 3.9861 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 3.2757 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 1.0753 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 1.5311 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 3.1459 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 2.1916 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 1.7969 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 2.5344 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 0.7900 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3389 1.8995 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0748 0.9831 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1245 3.6115 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 4.8476 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0966 3.9900 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 1.5196 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 -0.6957 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 6.8113 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 5.9005 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 5.7967 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 -1.2634 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 1.5315 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 2.6595 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5492 1.0881 2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 1.2713 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 -3.7180 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9182 -3.4493 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 -3.8150 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -0.8147 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4598 -0.9195 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -4.4164 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 -2.2894 4.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 -1.6284 3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6019 -3.2519 3.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 -1.7437 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 1.6126 2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 -5.3392 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -4.6689 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -5.1591 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6699 0.4243 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3596 -0.0588 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9447 1.8817 3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2938 0.3330 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 44444963 > 1 > 1 12 15 2 7 8 13 9 3 10 4 11 5 6 14 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 5 > 1 > 3 > 0 > 0 > 1 > 824 > 02A62D2300000001 > 119.6049 > 71.068 > 10439779 11 18197780118634912214 10653451 467 18272921740121331640 11093857 5 17908712735489310860 11146851 88 18334861627748709095 11828532 37 17750249152446316499 12202916 173 18334851706532705707 12422481 6 18343586261300413402 13111901 25 18264487455466164408 13402501 40 18338802221730475711 13560911 23 18118111696357022362 15274700 208 16916205815794260088 15968369 153 18272086072244212508 20764821 26 18339099141224869109 21133410 90 17274819211460725859 354706 109 18193819479898629865 437795 96 18409446986128626207 508706 21 18263095322777349423 6004065 56 18412546514446229407 6371009 1 18343021086474804903 > 802.44 17.32 6.44 2.35 10.34 4.12 1.85 -2.43 11.71 -1.98 -2.17 0.19 -0.88 2.69 > 1642.071 > 457.7 > 2 5 10 $$$$