2870132 -OEChem-04172420093D 51 53 0 1 0 0 0 0 0999 V2000 0.3461 0.8385 1.2804 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 -2.4997 0.7754 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 2.5467 0.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8745 -2.5177 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 -3.0525 -0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 -1.5930 0.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9614 -0.0626 0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 1.8297 -0.2313 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3580 0.3334 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 0.1832 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2804 1.9520 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 1.2372 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 2.4683 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 2.5988 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 -0.9823 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 3.3952 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -0.7644 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5304 -2.2542 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 -1.3035 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 -3.7663 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 -3.8708 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 0.4159 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 1.2605 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3267 0.0272 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7098 1.7315 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6047 0.4983 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7963 1.3505 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 -0.1559 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5487 -0.1683 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6429 1.5741 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7547 1.3519 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 2.1010 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2127 2.2368 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 3.5615 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 3.3127 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 2.9726 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2149 4.0527 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5595 3.7873 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7936 3.4681 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 -2.5849 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 -4.5889 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1618 -3.8128 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2146 0.5087 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3736 -3.0418 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 -3.8071 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2390 -4.8145 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 1.5622 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 -0.5105 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 2.3963 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4463 0.2287 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7902 1.7234 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 18 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 2870132 > 1 > 5 89 91 90 42 60 27 26 76 82 86 8 59 80 85 20 31 70 72 74 11 64 39 73 69 75 77 88 48 61 67 63 14 53 79 24 49 83 87 16 23 21 6 37 22 62 18 55 19 44 66 81 36 50 12 58 92 57 71 13 68 15 38 28 46 65 35 33 1 17 78 52 41 56 54 84 34 4 47 51 32 9 2 40 3 45 7 30 43 25 10 29 > 30 1 -0.08 10 -0.18 12 -0.14 14 0.46 15 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.56 4 -0.43 40 0.37 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.49 7 -0.55 8 0.28 9 0.18 > 8.8 > 9 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 10 12 15 17 rings 6 22 23 24 25 26 27 rings 6 3 8 9 10 12 14 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 002BCB7400000005 > 101.6659 > 45.763 > 10050765 1 18410291385311014794 10411042 1 17979914131986889879 105312 117 18413108333726135885 10595046 47 18334856182094414638 10673678 19 17975690585522804893 10906281 52 18128262186426165137 12107183 9 18118956998045648802 12788726 201 18264198270052850451 13383661 66 14331409043326535524 13540713 4 17773015660921063297 13540713 5 18261377937039106202 13583140 156 17532946986605813203 13631057 29 18339922739626889554 13690498 29 18128537252578297678 13911987 19 18340198571707975181 14294032 229 18411428310493117897 14400156 188 17612594836319540763 14556957 393 18192435383742817039 14767858 380 18270666607344394437 14790565 3 18126567812948198009 1577012 14 18186802505140239048 16087824 20 18412261749851734059 16994733 274 15576090222690726063 19427546 20 18410012182133866863 20511986 3 18260819407065669112 21033650 10 18194993875156437188 21049683 271 17830456438154177647 21298829 104 18263367997119333012 21641784 216 18189057658162846823 21781055 127 17344632517983955642 22393880 68 18342177812938760456 22907989 373 18340757204860204391 23227448 37 18408604755663155604 23559900 14 18057883546623128442 249057 3 18266459798769021522 25147074 1 18187915180241722474 266924 1 18260818324296255858 2838139 119 17822566110431524108 3388396 114 17540265662381525100 3472631 163 18409454669978476684 350125 39 18411419548902044531 4058900 60 18052822443176575001 46194498 28 17558844021020896292 474 4 18040438763834316170 5171179 24 17985259935634311649 6327066 14 18335698283204763717 6898599 12 18411138056101977596 7237137 82 18410855503299504431 7808743 9 18408881819624076393 > 535.78 15.08 4.58 1.2 17.43 3.21 0.13 -8.12 3.99 -8.57 1.02 0.52 -0.44 -2.1 > 1114.75 > 307.9 > 2 5 10 $$$$