60542126 -OEChem-04192417383D 56 58 0 1 0 0 0 0 0999 V2000 -3.0899 2.9173 0.4304 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6348 3.5269 -0.8075 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9861 0.5116 1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -2.3003 1.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6909 -1.5035 0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 -0.7528 0.5795 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 1.4666 -0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 -1.9117 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -3.1990 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 -1.7705 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -3.3339 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 -1.9077 -2.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 -3.2012 -2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 0.3751 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 1.4627 1.4865 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9537 1.8460 2.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 2.3599 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 2.5648 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 3.7681 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 1.8552 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 0.9860 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -0.2532 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 1.3857 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 -1.0927 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -0.6929 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 0.5464 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 -2.6331 1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 -1.0195 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7898 -1.9655 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 -3.2402 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 -4.0610 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9372 -2.5486 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 -0.8059 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 -4.3057 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 -2.5696 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 -1.0523 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 -1.8833 -3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 -4.0574 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -3.2338 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -0.7477 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 1.1279 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9658 2.2066 3.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7827 0.9731 3.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 2.6205 3.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5538 2.9480 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 1.3157 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 4.7469 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 -0.5190 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 2.3238 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 0.9190 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 -3.6233 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -2.7180 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -1.9421 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7053 -1.7898 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 -0.1142 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0483 -0.8838 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 14 2 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 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 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 60542126 > 1.2 > 2 60 67 45 155 125 59 21 8 88 149 76 105 164 168 131 129 10 71 166 13 73 92 106 23 100 4 46 167 30 170 146 42 132 38 35 160 33 47 153 5 86 57 3 18 144 15 124 7 79 150 63 173 82 1 91 58 26 27 138 32 11 172 14 70 159 119 163 37 110 96 36 122 66 157 31 81 134 56 50 19 17 156 62 94 65 140 95 136 114 142 20 25 72 78 162 121 174 128 123 103 34 145 55 80 29 9 24 6 135 130 107 108 53 115 44 117 109 93 112 52 101 147 158 154 43 84 83 28 97 12 61 75 104 141 120 171 54 69 127 118 102 49 143 89 41 74 113 48 133 90 85 126 116 68 161 39 152 40 111 137 16 169 98 165 64 87 99 148 139 77 51 22 151 > 27 1 -0.46 14 0.57 15 0.29 17 0.41 18 0.05 19 -0.11 2 -0.08 20 0.33 21 0.05 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.28 28 0.28 3 -0.57 4 -0.36 40 0.37 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 6 -0.73 7 -0.57 8 0.3 > 10.2 > 9 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 2 7 18 19 20 rings 6 21 22 23 24 25 26 rings 6 8 9 10 11 12 13 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039BCCAE00000002 > 68.1683 > 45.676 > 10483366 6 18192407742341173925 10622 236 18126558157777086823 11014199 57 18193838373412688154 11552529 35 18059851774734639296 11621639 254 17242201057647919724 12422481 6 17847064355386434230 12539773 59 18271818921225955715 12553582 1 18260258659728474002 12633257 1 17488482887150884353 12788726 201 17844265127619967985 13009979 54 18129101297838049807 14068700 675 18130493237020234469 14114206 34 17095516262630663732 14117953 113 18339082580110823645 14279260 333 18040988489779618906 14674994 50 17987492919333209173 14950920 106 17918275342218405040 15403338 16 18120653797879951591 15537594 2 18262536864932770068 17492 89 18047758388476013851 19311894 1 18263922301577913482 20554085 129 16915679003632311625 20764821 26 18124032325779964606 208703 8 18334576884038609923 21796203 349 17755343112197544656 229767 44 18341621382244534667 35225 105 17703500013797576183 4017518 198 17986393291556790695 4573279 73 18262808496873333884 46194498 28 16735227373660375727 463206 1 18261118503522607424 484985 159 18335408050694550959 > 556.36 11.7 5.15 1.86 14.02 0.49 0.42 -6.27 1.87 -3.17 -1.33 -2.34 -0.08 -3.41 > 1135.19 > 326.1 > 2 5 10 $$$$