46367587 -OEChem-05102423393D 61 64 0 0 0 0 0 0 0999 V2000 0.8463 1.7214 1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4189 1.3367 -0.6151 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9962 -0.1150 0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6023 -0.4445 1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2584 -0.0908 0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 -0.4089 -1.1858 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 -0.1536 0.2933 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8202 0.1295 0.8333 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 -1.1845 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 0.6007 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 0.8070 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 1.5712 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 0.0701 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0132 -1.3234 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 1.1763 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 -2.1301 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 -2.2147 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 -2.4012 -2.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8394 2.9047 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 0.5995 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 -0.7110 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 2.1149 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -3.1989 -1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -3.3357 -2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 3.8434 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1681 3.4485 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1947 -2.7821 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -2.5038 2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1131 0.3955 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2341 -0.1624 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 1.2160 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5083 0.0999 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5406 1.4784 -1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6616 0.9203 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3734 -1.2737 2.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 -0.8765 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 0.8060 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 -2.0763 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 -2.6949 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -2.5148 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 3.2272 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -0.7944 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 1.8965 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 -3.9246 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 -4.1661 -2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 4.8814 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9705 4.1805 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5935 -2.3293 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9140 -2.5966 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -3.8650 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 -1.9347 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 -3.5685 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 -2.2430 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 -0.4739 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0579 -0.7929 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4482 1.6832 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6613 2.1171 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6516 1.1283 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7934 -2.1654 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9225 -0.7107 2.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3518 -1.6206 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 32 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 29 1 0 0 0 0 8 54 1 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 46367587 > 1 > 3 112 118 178 20 70 60 34 82 196 145 201 174 68 109 51 188 176 156 111 183 10 189 228 222 42 45 26 171 85 122 107 106 179 177 75 128 113 1 123 8 115 98 141 143 227 190 126 193 184 133 217 181 121 211 62 86 224 230 125 207 169 140 223 200 135 167 197 12 41 30 175 87 35 212 129 221 119 202 50 232 185 90 21 32 13 52 117 164 64 182 79 199 36 205 37 89 25 63 124 229 147 65 215 225 159 152 180 105 218 204 130 148 170 61 195 157 71 144 219 47 14 49 53 31 95 93 150 29 4 28 104 100 226 19 165 158 40 116 44 155 142 132 151 58 11 127 163 186 231 97 206 214 72 80 146 216 149 96 166 81 59 9 213 198 77 139 38 54 209 92 173 99 138 39 114 57 210 48 134 91 192 131 69 203 83 110 161 66 23 46 2 43 160 108 187 22 120 154 76 17 7 194 153 137 33 78 74 16 84 6 27 15 56 88 208 101 168 67 5 172 162 220 24 103 94 18 73 136 191 55 102 > 47 1 -0.57 10 0.36 11 0.63 12 0.09 13 0.36 14 0.18 15 0.12 16 -0.15 17 0.06 18 -0.15 19 -0.15 2 -0.57 20 0.57 21 0.57 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 38 0.15 4 -0.36 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.48 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.63 7 -0.55 8 -0.55 9 0.12 > 9 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 17 27 28 hydrophobe 6 12 15 19 22 25 26 rings 6 29 30 31 32 33 34 rings 6 5 6 9 10 11 14 rings 6 9 14 16 18 23 24 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 02C3836300000003 > 123.9811 > 60.927 > 11135926 11 17917711280474511031 11456790 92 18060701671484794825 11719270 70 18131068208271054303 11991303 11 18269555099635856743 12107183 9 18412257325318085382 12128747 34 17241601728366847640 13111901 25 18273210928654031839 13165053 68 18042968860286675107 13383668 362 18269257132216416210 13540713 5 18126834113973847790 13583140 156 18187939438290518776 13692114 37 17131535232959601703 13811026 1 18040432196602830641 13911987 19 18058462043957104713 14068700 675 13840263702312283623 14117953 113 18273217474447156148 15131766 46 17680999801195202900 15776043 110 18334569106396129954 15849732 13 18339635655802627058 16728300 4 17973146354286225850 19301679 30 17974559201449036666 19319366 153 17918274229958642255 19611394 137 17969233394730456545 20511986 3 18128527349164519008 20554085 129 16702300144324940562 21781055 127 17131289990700974218 22149856 69 17345494634385409699 22223350 30 17915443098658559123 23569917 315 17988931054282854894 249057 3 18342176691957597092 3044373 193 18114752615118696877 3178227 256 18273219707576851201 4340502 62 17988928868417767887 6086070 43 17346033505923747570 6371009 1 18131068212334081969 > 676.88 22.33 3.91 1.75 32.89 0.22 0.14 0.78 -10.62 -7.48 1.47 0.73 -1.64 -1.05 > 1468.041 > 367 > 2 5 10 $$$$