10071695 -OEChem-12282223293D 60 62 0 0 0 0 0 0 0999 V2000 1.7149 0.7624 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 0.0964 2.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0434 3.3877 -1.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 -1.2937 2.7155 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 1.3978 -0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7367 -1.1387 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 1.7354 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 2.1080 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3939 0.3899 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 0.7274 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6380 0.4728 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5330 -0.2744 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 1.0530 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 1.3045 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 2.4003 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0587 -1.7012 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 2.0600 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -0.6690 1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 -0.2295 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9542 0.2658 1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -0.9423 1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 -0.4648 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7475 -1.7279 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5933 -2.3094 -1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 0.5860 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 -1.7392 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8769 0.3640 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6224 -1.9612 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 -0.9097 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 -2.2967 -2.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 -3.0634 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7123 1.6096 -2.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8959 3.1724 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0104 2.0531 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 0.2921 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5535 -0.3074 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4707 1.4375 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -2.1737 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0538 -2.2971 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4386 2.5788 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8458 0.8405 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1549 0.5245 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1703 -0.7927 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 -1.7086 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 -1.2084 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -0.6013 2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1258 1.5885 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 -2.5890 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0015 3.2715 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 -2.9566 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -1.7955 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 -1.7662 -3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9945 -3.3190 -2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 -2.7004 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -2.9556 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 -4.1299 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1499 -0.2966 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7239 1.8709 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0942 0.7199 -2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3950 2.4421 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 46 1 0 0 0 0 3 15 1 0 0 0 0 3 49 1 0 0 0 0 4 18 2 0 0 0 0 5 27 1 0 0 0 0 5 32 1 0 0 0 0 6 29 1 0 0 0 0 6 57 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 16 23 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 10071695 > 1 > 1 65 109 110 45 101 180 27 97 88 168 161 121 182 102 167 39 76 38 96 98 19 169 105 55 44 72 34 11 123 100 99 78 31 149 156 140 125 158 75 49 193 85 25 157 189 74 95 130 135 15 187 133 175 42 162 131 147 56 61 9 43 73 115 112 165 134 142 59 191 113 128 144 190 53 153 58 24 171 54 111 177 104 2 29 86 57 83 154 77 170 129 188 23 116 92 141 32 63 26 12 13 174 60 160 81 7 71 48 22 18 163 46 126 91 146 108 50 118 6 64 159 122 194 89 84 35 66 137 14 107 176 21 36 120 40 8 138 145 127 82 124 4 52 173 164 51 183 62 185 103 151 178 33 3 119 132 143 181 47 10 28 148 150 93 196 152 166 90 114 17 80 37 87 67 16 69 20 5 139 186 117 70 179 94 30 195 136 68 155 192 106 184 41 79 172 > 42 1 -0.16 10 0.08 11 -0.28 12 0.14 13 0.08 14 -0.29 15 0.08 16 0.14 17 -0.15 18 0.47 19 0.05 2 -0.53 20 0.14 21 -0.14 22 0.03 23 -0.29 24 -0.28 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.08 3 -0.53 30 0.14 31 0.14 32 0.28 37 0.15 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.45 47 0.15 48 0.15 49 0.45 5 -0.36 50 0.15 57 0.45 6 -0.53 7 -0.14 8 0.28 9 0.09 > 7 > 12 1 1 acceptor 1 2 donor 1 20 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 3 24 30 31 hydrophobe 4 11 12 16 23 hydrophobe 6 1 9 13 18 19 21 rings 6 22 25 26 27 28 29 rings 6 7 9 10 13 15 17 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 69 > 0099AE8F00000001 > 93.3484 > 60.929 > 10010297 198 15694027262858609905 10554248 39 17167865228246958426 11524674 6 16630520726775755031 11763389 116 16988848259085945230 13540713 5 17171787065241387417 13782708 43 17346307211199267311 13911987 19 16950278490863235035 13947920 75 18410004446908401035 14068700 675 17775279508671524289 14202776 33 18409448042854819877 14767858 380 18040997357968602245 14840074 17 18411136927021528543 14856354 85 17632860811145203685 14930077 153 18259702307119509805 15082195 135 18262520424710707676 15183329 4 18412820291881962559 15276724 80 18409442583449687644 15351334 14 17460307759602048654 15352257 5 17632297852485647966 15461852 350 18343582941981413110 15799311 1 17988934344538285678 21792965 302 17751350909988416919 21796203 349 18124343681777531457 23516275 137 17984165681121067187 23522609 53 18197244506175762904 23559900 14 17845638374408934489 23845131 108 11381070628919499810 397830 11 16987698229973120586 504579 68 18260840306550326094 5265222 85 17845931935017115479 54039377 194 18337957891859719427 57527585 21 14636519032659454063 58902169 19 18408325475889539116 6009941 240 16343427211498428113 > 623.33 18.54 2.97 2.01 19.9 0.3 -0.21 4.47 7.02 -2.82 1.44 -0.63 0.43 -2.94 > 1334.092 > 345.3 > 2 5 10 $$$$