60360703 -OEChem-05092412053D 43 43 0 0 0 0 0 0 0999 V2000 2.5391 -2.9959 -0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7586 2.2263 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0213 0.6709 -0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 -1.1216 0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 1.2391 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 0.2753 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 2.7011 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 3.6331 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 -1.7834 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 -1.8264 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -1.0687 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -1.0934 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0673 -1.7233 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 0.2836 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3996 -1.8737 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6494 0.8804 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 0.1002 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 -1.2769 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 2.9510 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1294 -0.1978 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 1.1125 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 0.9908 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 0.3941 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 0.5161 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6677 2.8327 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 2.9757 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 3.5464 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 4.6724 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2438 3.4038 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3048 -1.7791 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 -2.8186 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 -1.2400 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -0.0123 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 -2.7951 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 0.8617 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 -2.9482 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 -1.9447 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 4.0050 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 2.8924 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 2.6495 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0314 0.4231 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2435 -0.9276 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -0.6724 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 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 M END > 60360703 > 0.8 > 1 199 198 91 16 23 220 56 115 112 90 156 182 4 88 8 95 135 197 53 107 73 80 204 132 158 59 202 154 96 159 194 127 2 67 15 18 63 218 217 62 101 214 92 99 65 28 136 190 6 52 49 39 139 10 133 137 11 184 149 48 147 97 207 69 25 120 7 86 26 29 131 200 70 117 173 32 22 21 176 123 14 126 51 9 174 179 171 164 146 58 24 31 12 178 121 185 169 144 177 180 40 153 206 166 193 77 54 134 55 35 60 45 162 108 124 79 71 172 44 100 161 138 205 66 163 209 3 13 167 19 33 175 36 203 104 83 17 165 57 38 30 89 150 155 195 118 219 148 110 152 47 75 5 20 85 61 160 208 27 68 210 143 215 116 94 42 76 41 114 151 189 102 129 128 78 84 98 113 140 72 125 50 221 87 213 192 187 168 145 142 141 106 191 81 111 130 186 37 183 181 109 211 93 103 201 82 74 188 46 105 64 34 122 119 196 43 212 157 216 170 > 22 1 -0.57 10 0.62 11 -0.14 12 0.03 13 -0.18 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.28 2 -0.36 20 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.66 6 0.3 9 0.3 > 8 > 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 6 12 14 15 16 17 18 rings > 20 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 039907FF00000001 > 64.7206 > 25.377 > 10366900 7 17531537460207303938 10498660 4 18268435809614876396 10906281 52 18130520678041100399 12403260 363 18339919312221609194 13583140 156 17677902223055716777 14251764 38 18409451349531036528 14466204 15 18191859025619246650 14774955 27 18263077867766657388 14790565 3 18269561542492975873 15196674 1 18410854399445520907 15342168 16 18262517125547576764 19930381 70 18339639074211830272 20510252 161 18128533752749520659 20567600 9 18261690254645084740 21267235 1 18341055116291874923 21315764 268 18187920647328453429 21623110 236 18411706491340922745 21652331 79 18412543206334831081 21709351 56 18411973642559587886 23352939 185 18060699490342956673 23402539 116 18272358734354434287 23557571 272 17845654737696053587 23559900 14 18343015558620085130 245318 6 17462016658612354156 345986 75 16954759958936151794 350125 39 18410855443475839268 351380 180 18411133598068660714 3545911 37 18342736274039824018 4214541 1 18269553827834731331 4409770 3 16748459549719550470 474 4 18261110807315752682 5104073 3 18333734645299404139 5312544 6 18336828701364324028 67856867 119 18410285939349784722 7808743 9 17833831952042196352 9709674 26 18341898433067963455 9981440 41 18118966038814117818 > 389 12.04 3.76 0.76 3.43 2.29 0.03 2.99 0.92 -4.74 0.44 -0.38 0.23 -1.24 > 782.136 > 229.9 > 2 5 10 $$$$