3081085 -OEChem-12232223243D 73 76 0 1 0 0 0 0 0999 V2000 -1.9687 -1.7534 1.7791 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0321 -2.4772 -0.9898 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 -3.0841 -1.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6075 -2.6498 0.9704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 1.5334 0.0425 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2754 0.4982 1.0018 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8086 0.5660 1.0423 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3547 0.2914 -0.3966 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8477 1.2339 0.2975 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1379 1.2070 -1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 0.6937 2.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9316 0.3089 -0.4637 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6745 1.2005 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 1.0512 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 -0.4249 2.0553 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8468 2.2534 -0.2307 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0095 3.0049 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5061 -0.5732 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9341 -0.3786 2.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3655 -0.2413 -1.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 1.7345 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 1.8669 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 2.4279 -1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8342 -0.6282 -1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4872 -1.4727 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 -1.6155 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 0.5131 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1648 0.1146 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5911 -1.2646 -0.7497 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0620 -1.5471 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7179 -2.3889 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 -0.5048 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 1.5691 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 -0.7344 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 0.2568 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2058 1.9252 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 0.2231 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 1.5074 2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 -0.2084 2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 2.2286 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 0.8666 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 0.2529 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 1.9618 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0716 -0.1769 3.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 3.2286 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 3.6981 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 3.3057 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 3.1925 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3179 -1.1465 2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2749 0.5895 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1623 0.4931 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 -1.1316 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5957 1.7213 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1163 2.2305 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2659 2.3725 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9799 2.6451 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 1.8476 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 2.8923 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 3.1158 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 1.4780 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0350 -1.0968 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4907 0.2418 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8601 -2.0889 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -1.8246 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0649 -0.2722 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 0.5209 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 0.1396 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8328 0.8787 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 -1.2513 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7082 -0.7894 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -1.5534 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 -2.5266 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5157 -3.8017 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 64 1 0 0 0 0 2 26 2 0 0 0 0 3 31 1 0 0 0 0 3 73 1 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 27 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > 3081085 > 1 > 3 16 18 9 12 8 19 11 2 14 7 5 17 13 20 15 4 10 1 6 > 16 1 -0.68 12 0.14 15 0.28 18 -0.28 19 0.14 2 -0.57 24 0.06 25 -0.14 26 0.49 29 0.06 3 -0.65 31 0.66 4 -0.57 63 0.15 64 0.4 73 0.5 > 7.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 3 3 4 31 anion 5 16 22 27 28 29 hydrophobe 5 5 6 9 11 14 rings 6 12 18 20 24 25 26 rings 6 5 6 7 8 10 13 rings 6 7 8 12 15 18 19 rings > 31 > 8 > 1 > 0 > 0 > 0 > 1 > 5 > 002F037D00000003 > 91.5361 > 66.126 > 10 15 13542463172704706240 10319926 262 14836128766551671507 10670039 82 15719106938071842244 10693767 8 18333722516649519354 10906281 52 13262667098678707357 12011746 2 17241315997673742921 12166972 35 18273495697638147200 12760667 363 18411144602138694584 12954195 1 17749670697059959108 13140716 1 14188722125635774061 13533116 47 18272934959951540648 13782708 43 18412825806498157727 14251764 30 18413386553080589141 14347332 77 18411698751451159028 15183329 4 17530963562503414760 15320294 125 17275100648041096597 15475509 35 17846774135550028434 16994733 274 11674872312113765615 17349148 13 17059788843883390041 19315092 285 17704072898042125864 19958102 18 17676206853688362978 2026 5 18410854343675107158 20567600 247 18413669110805952070 20691028 202 7925913668683765342 21033650 10 16443066058455447325 21057603 130 18272656745065776586 21307412 95 17967540094187009690 21344244 181 18187081805819461339 21637258 2 18202563999027322304 21641784 216 15430305906563466948 21682296 61 18409453570076114300 21792934 111 13614251399600972107 22061861 79 18260267464617074500 22393880 68 16878222081761858217 23559900 14 17894633669067702872 23569914 152 17538812846907042223 23569943 247 18339642239713724963 2838139 119 11169921597585339742 34797466 226 17313390092243039853 392239 28 11600005436044704650 397830 11 10303807730758412669 4015057 19 18335146439561990249 4058900 60 13623520234545280529 4173938 77 11603409550036533302 4258327 124 12396298175925684579 437815 12 18333452040978513060 474113 269 17346590860141288005 5104073 3 14979109349186141403 59755656 215 17168135754465113312 6608658 132 14562803322591690702 > 614.49 18.42 2.93 1.98 14.42 0.65 -0.5 16.85 6.69 3.3 0.55 -1.82 0.04 0.02 > 1286.734 > 345.8 > 2 5 10 $$$$