323786 -OEChem-09042101503D 46 47 0 1 0 0 0 0 0999 V2000 0.9153 0.8406 -1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -1.8981 0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 -3.3117 -0.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 0.1621 0.1868 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2705 -0.3446 1.9906 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 3.4249 -0.5192 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 -1.4515 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7694 -0.3821 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 -1.0767 -0.2923 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5906 2.2653 0.0863 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9368 2.3784 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 1.2197 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 1.0338 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 0.5222 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 0.0243 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 0.8635 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 -0.4663 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 0.6839 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -2.2127 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4532 0.6187 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1543 -1.3667 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 -0.2752 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 -1.2518 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -1.7494 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 -2.3542 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 -0.8430 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 -0.9171 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 2.2370 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 3.2998 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 2.4658 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 0.3233 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 -0.8542 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 0.5685 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0586 0.6790 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 0.6013 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 1.4179 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 1.5630 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 0.9261 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3015 -0.9301 2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 3.3190 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 3.4839 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 1.3733 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4222 -2.1275 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0514 -0.2055 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6608 -1.9358 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -2.6470 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 1 0 0 0 0 2 46 1 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 10 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 18 38 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 323786 > 1 > 4 78 359 39 345 117 540 99 344 95 209 180 45 171 432 445 355 48 70 272 500 76 29 279 570 150 539 63 483 258 332 303 267 204 611 456 506 197 260 3 461 322 370 208 392 431 110 109 597 91 133 516 83 196 468 7 600 285 269 495 38 262 578 105 68 103 287 66 167 1 399 243 248 533 276 185 187 12 62 246 236 11 194 9 479 542 97 422 2 65 114 40 124 475 10 61 87 139 51 82 165 230 42 568 435 526 162 412 50 343 201 334 156 233 24 302 417 485 74 101 340 22 14 21 130 188 259 55 240 72 220 148 112 409 27 358 210 141 32 23 160 275 52 538 71 60 329 310 402 300 123 13 229 127 86 18 234 218 541 415 152 585 15 353 396 44 143 151 145 499 47 299 31 36 288 17 30 289 90 131 20 118 327 178 414 46 362 35 149 92 390 8 367 19 102 231 173 58 163 222 > 28 1 -0.57 10 0.33 11 0.18 12 -0.18 13 0.57 17 -0.15 18 -0.3 19 0.66 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 31 0.37 38 0.15 39 0.27 4 -0.73 40 0.36 41 0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 5 0.03 6 -0.99 9 0.36 > 8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 2 3 19 anion 3 8 15 16 hydrophobe 5 5 12 14 17 18 rings 6 14 17 20 21 22 23 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 0004F0CA00000004 > 39.8562 > 61.048 > 10366900 7 18411984641991340802 10906281 52 18188787053833140841 11578080 2 17631714016465378409 12011746 2 18410292523692729552 12363563 72 18334583425220664033 12553582 1 18265357069413649049 128993 33 10663516181116122091 13004483 165 18124580999583339983 13224815 77 18338244752028729830 13544653 18 18335422331286528220 13911987 19 18334022717561866790 14341114 328 16702304567750573650 14787075 74 17560513014619402352 14840074 17 18201720677877113079 17349148 13 18260553311791429688 17357779 13 18335134259034238389 17834072 14 18335133176755409057 18222031 100 18411136944322768908 192875 21 18411140263873501001 200 152 18343579642665879363 20028762 73 17988076811294601062 20645477 70 18262514931093796097 23559900 14 18041555965779120301 3797600 57 17060049329349384506 392239 28 17489013963793273626 463206 1 18268424819020536383 474229 33 18412260636684993214 5283173 99 17750784467836635861 7226269 152 9007055734968754806 81228 2 17755313270595927204 9709674 26 18050285864901817214 > 440.78 9.78 2.8 1.46 2.12 0.3 0.19 -3.28 -0.66 1.14 -0.51 -0.66 0.13 0.2 > 922.61 > 249.9 > 2 5 10 $$$$