70532243 -OEChem-05042412413D 57 57 0 1 0 0 0 0 0999 V2000 -1.0398 -1.3412 1.8237 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 -1.1261 -0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -1.4432 -0.6114 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7635 -2.1433 0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2443 -2.8506 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 -3.3659 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8110 -0.5859 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1688 0.5725 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 -1.4891 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4198 1.5592 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 2.7012 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 3.6376 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 3.0040 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 2.4494 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 1.8107 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 1.2676 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 0.6632 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 0.0751 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0198 -0.5519 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0831 -1.1464 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2695 -1.6971 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2809 -0.9288 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 -2.3785 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -2.9783 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0589 -3.2577 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 -4.3429 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -3.3692 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3924 -1.1858 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5198 -0.1980 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 1.1158 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 0.1911 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1138 1.9765 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 1.0189 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 3.2915 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 2.2933 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 4.0731 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 4.4738 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 2.2150 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 3.7720 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 3.2595 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 1.6965 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -0.9207 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 0.9983 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 2.5563 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 0.5046 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 2.0744 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 1.4329 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -0.1253 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 0.8648 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 -0.6857 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 -1.3362 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4799 0.2126 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 -0.3777 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 -1.9489 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9522 -2.4889 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0120 -2.1172 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7535 -0.9083 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 42 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 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 M END > 70532243 > 1.4 > 2 78 9 3 52 56 120 85 130 111 44 1 106 46 66 8 93 112 146 37 119 143 102 125 23 16 72 58 131 67 99 5 62 32 89 129 121 94 24 83 114 55 75 105 27 19 101 11 76 124 17 38 30 35 15 54 148 41 74 36 145 51 86 91 7 29 98 104 123 25 126 142 39 70 21 90 22 81 26 113 147 116 33 60 118 144 92 95 45 109 127 59 103 65 57 115 6 18 34 61 110 28 134 77 88 107 53 20 68 87 141 139 47 80 50 97 135 138 10 69 48 108 84 31 140 4 79 133 132 122 73 137 100 49 63 12 96 71 128 14 42 64 117 82 43 136 13 40 > 5 1 -0.65 2 -0.57 4 0.05 42 0.5 9 0.67 > 14.8 > 5 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 3 1 2 9 anion 4 3 4 5 6 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 04343C9300000002 > 10.2963 > 25.431 > 10693767 8 17409069749703259519 12760667 363 18335420175603381286 14114211 80 15160417992183562593 14251740 79 18187079542376665232 14866123 147 18411703175546600617 15183329 4 17748821913523842866 15322534 239 18113901554801683834 17492 89 17978228593050370103 21236236 1 18410293580228421032 23559900 14 18269828864655991760 397830 11 18272636958468254544 484985 159 18336535049849023871 559249 180 18335421231764415936 56633871 153 18268720570552746603 6138700 20 18407478860620992209 > 420.43 16.11 4.47 1.01 42.98 1.28 0.15 -12.07 0.14 -5.44 -0.85 -0.42 -0.17 -1.07 > 791.669 > 260.6 > 2 5 10 $$$$