5484385 -OEChem-09272321073D 90 93 0 1 0 0 0 0 0999 V2000 3.6973 -2.8458 -0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0379 1.1711 0.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 2.7536 -0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 1.7722 -2.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9947 1.8052 -0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -0.1159 -0.5426 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5915 -1.4608 -0.6749 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8136 -0.5649 -0.9419 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9785 0.1323 -0.0604 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8451 -1.2610 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6948 -1.2416 0.1874 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4907 -0.0936 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 -2.4277 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 0.9180 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -1.9185 -0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7616 1.0911 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2237 -1.1654 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -2.4323 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -2.1349 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7594 0.8793 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 0.4619 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 -2.0094 -2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 0.4019 -0.6224 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9314 0.0399 -0.1141 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2192 0.4547 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 1.0121 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 -1.1523 2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9023 -2.4608 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 -0.2293 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 1.6881 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 0.6425 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1245 1.9729 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6414 1.0613 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8089 -0.0535 1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1054 3.1145 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6005 2.3677 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1817 0.2339 3.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2888 -0.4068 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -0.7449 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 -1.7488 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 -3.4732 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 -2.3673 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 1.9040 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 0.6319 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 -1.8033 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 1.3735 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 1.9568 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 -3.2436 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 -2.8134 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -1.6612 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3599 -3.0901 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 1.9615 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 0.7270 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -0.1597 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 1.4638 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 0.5609 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -2.1693 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -2.9839 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -1.3526 -2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 0.6349 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9455 -0.2862 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7483 1.2839 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 -0.3797 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8921 1.2374 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3217 0.5433 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 1.9856 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1576 -2.0903 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 -0.3428 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5404 -1.0340 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9684 -2.4828 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8239 -2.5358 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4507 -3.3620 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -1.1894 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3499 -0.4476 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -3.6843 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4415 0.0881 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 1.5239 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 3.5776 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2995 -0.9502 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1997 3.7085 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9745 3.7550 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1548 2.7316 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 2.7153 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4839 3.1300 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7093 1.0309 3.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -0.6614 3.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 0.5245 3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7437 -0.7015 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4063 -1.2452 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8575 0.4416 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 75 1 0 0 0 0 2 24 1 0 0 0 0 2 32 1 0 0 0 0 3 30 1 0 0 0 0 3 78 1 0 0 0 0 4 30 2 0 0 0 0 5 32 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 31 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 31 33 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 36 2 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 M END > 5484385 > 1.2 > 1 4 5 2 3 > 25 1 -0.68 10 -0.28 12 -0.28 15 0.28 16 0.14 18 0.14 2 -0.43 23 0.06 24 0.28 3 -0.65 30 0.66 31 0.14 32 0.66 33 -0.28 34 0.14 35 0.06 36 -0.3 4 -0.57 5 -0.57 7 0.14 75 0.4 78 0.5 83 0.15 84 0.15 9 0.14 > 10.2 > 14 1 1 acceptor 1 1 donor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 3 17 27 28 hydrophobe 3 3 4 30 anion 3 34 37 38 hydrophobe 5 23 29 31 33 34 hydrophobe 5 6 7 8 13 15 rings 6 6 7 10 12 14 16 rings 6 9 10 11 12 18 19 rings 6 9 11 17 20 24 25 rings > 38 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 0053AF6100000001 > 138.193 > 71.248 > 10 15 18334573590388900610 10835480 77 18412265013282911797 11007060 377 16988271079826327927 11456790 92 18335140886211728112 11719270 70 18335419084734818926 12166972 35 12612754622863944470 12236239 1 16298385790153831982 12422481 6 18261382374298783702 13782708 43 14490455496755809080 13811026 1 18261110790415568879 15183329 4 17967534609518709494 15352257 5 13334734626780909888 15510800 12 13768472138970910112 1577012 14 17894638088404259364 16994733 274 17275378802744472368 20511986 3 18272368655306998519 20554085 129 18060411413637677226 21033648 29 18411421704786151747 21130935 74 18410013225811712554 21792934 111 18115021892440579815 22149856 69 18270702929714225987 23559900 14 18337677416887903831 23569943 247 15719933766531817912 24771293 8 18409729594940208956 3918712 181 18131348653004695448 4073 2 18114195145923398939 4093350 32 17846501374824773230 4340502 62 18407759231712181582 4616759 239 18413108364560800523 504579 68 12463564084766617913 5104073 3 18040722480583638179 513202 73 15647317633545636526 563151 248 16298385781489889290 6058803 2 17608102175376552758 6086070 43 17846776313462359785 > 752.68 21.94 2.89 2.09 2.01 0 0.63 11.46 11.47 -2.22 0.1 2.8 0.36 -0.13 > 1573.555 > 423.2 > 2 5 10 $$$$