50986149 -OEChem-03262312393D 77 80 0 1 0 0 0 0 0999 V2000 7.4061 -1.5481 -0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1626 1.2260 1.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 0.4089 -0.0592 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0532 1.4549 0.2808 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8114 -0.1603 -0.5484 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1933 -0.8250 -0.1553 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2900 1.3301 -0.5428 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3486 0.9068 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 -0.5589 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 0.3160 0.2898 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7006 -1.2020 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 2.5006 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 2.4096 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 -1.5324 -1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 1.0416 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4242 0.6493 -1.2976 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6193 -0.1553 0.5070 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5652 -0.3776 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 1.4033 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0075 -1.8705 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -2.0401 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 -0.9315 -0.7020 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3644 -0.0695 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 1.6738 -2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5049 1.0431 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7472 -0.3855 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6364 -1.1130 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4407 -0.2435 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6678 -2.4568 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0141 -0.5041 2.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9628 -0.3898 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 1.9566 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 0.3722 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 1.8565 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 -0.0423 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 -1.3619 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 1.0567 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9896 -1.8600 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -1.8449 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 3.5046 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 2.3179 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 3.3772 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 2.1370 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 -2.3797 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 -0.8370 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 1.9694 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 0.4362 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 -0.0970 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6989 -0.7731 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 0.2298 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 -0.7013 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -1.2874 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 2.1582 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.4878 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 -2.1837 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 -2.7803 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -2.4889 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 -2.8575 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3505 -0.2456 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9118 -1.0138 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 0.5404 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 2.1551 -2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9603 1.2003 -2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 2.4554 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 1.7748 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2751 0.5236 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6253 -0.9929 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7369 -1.9943 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2078 0.8087 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2905 -3.0054 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0718 -3.0375 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9318 -0.3839 2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5022 0.2052 3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2817 -1.5139 2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2878 -0.1872 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2943 -1.3993 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4754 0.3178 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 68 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 21 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 48 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 26 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 M END > 50986149 > 1 > 1 25 61 146 73 224 68 86 142 152 66 24 85 19 89 194 5 48 177 17 107 123 106 156 191 33 184 90 94 121 67 88 101 147 63 62 9 30 92 151 91 44 84 96 226 138 34 176 2 171 219 117 199 79 31 126 99 139 186 71 163 60 103 153 141 42 57 122 132 108 102 208 182 32 169 53 46 198 180 116 36 72 82 167 69 214 109 7 174 175 56 87 40 149 78 130 50 203 49 37 110 133 16 29 178 26 173 127 41 51 52 216 129 185 160 83 43 55 229 77 18 161 218 23 223 197 140 162 112 95 81 113 28 20 104 11 179 164 8 187 159 100 10 134 172 115 220 39 154 27 207 209 193 3 114 158 21 47 120 168 75 12 213 150 38 217 64 228 14 6 13 70 4 143 190 105 170 58 166 128 201 202 98 225 45 157 204 227 119 15 80 111 76 183 230 54 206 74 205 118 22 59 211 155 192 65 195 232 148 93 131 124 125 188 145 231 136 210 200 181 35 97 144 212 221 189 196 165 137 215 222 135 > 19 1 -0.68 15 0.14 17 0.06 19 -0.29 2 -0.57 22 0.28 25 0.45 26 0.14 27 -0.28 28 0.14 29 -0.3 4 0.14 5 0.14 53 0.15 65 0.06 68 0.4 70 0.15 71 0.15 8 -0.28 > 8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 29 hydrophobe 3 28 30 31 hydrophobe 5 16 23 26 27 28 hydrophobe 5 3 4 7 12 13 rings 6 3 4 5 8 9 11 rings 6 5 6 8 10 15 19 rings 6 6 10 14 17 21 22 rings > 31 > 5 > 4 > 0 > 0 > 0 > 1 > 2 > 0309FCA500000001 > 93.5771 > 56.039 > 10076449 9 18411144623565804958 11135609 12 18337672026418603934 11578080 2 15983106406437401722 11963148 33 18187354446175655299 12166972 35 17458067066446833220 12236239 1 15913321412090549860 12422481 6 18272936055384375359 12616971 3 16558743529646331069 12730499 353 18201714047181129798 12778500 126 15841835546992854746 13673619 4 18113338622566208133 13685833 64 18342458140304400942 13690498 29 17458622307783050301 13782708 43 18265332811871345910 13811026 1 18260258660298517645 14251764 18 16702018686706933981 14294032 229 16951681378092215837 14767858 380 15719391737643552041 14849402 71 17489303152462838625 14856354 85 16588030117870652099 15142383 8 13254796832975054994 15238133 3 13254788066762018694 15301273 46 18413107243479668989 15328829 1 16056887978244886208 15461852 350 15285636573549461278 15510800 12 18041848449790933923 1577012 14 15697993063644558252 18335252 98 18335422357520614326 18608769 82 18408320012332786115 20105231 36 18343305855396442118 20511986 3 13334741266842514456 21150785 3 14562532890561348843 21267235 1 17917996036853734438 21521721 280 17917989503691609666 22149856 69 18201725033222312936 2260408 40 17775016678111078461 23522609 53 16844734264710258009 23559900 14 18261665983468260052 23569917 315 15936405603023337746 24771750 20 18046910661112313716 2747138 104 18408044013238761985 3178227 256 18131349721954958098 3383291 50 17967818279941530059 34797466 226 18187651319120895980 404807 78 17313679233836770178 4093350 32 15841554094134701556 46194498 28 18408877448139244948 5104073 3 18270955726624192808 5381727 24 17676201374238443354 9663363 56 17967526896754347749 999808 66 18411702076114341199 > 626.23 22.14 2.21 1.75 19 0.29 -0.32 -9.71 -7.18 -0.08 0.63 0.88 0.27 2.95 > 1303.916 > 354.7 > 2 5 10 $$$$