68692103 -OEChem-04252408283D 72 75 0 1 0 0 0 0 0999 V2000 -5.4792 -0.8555 -0.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -3.5085 -0.0679 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 2.5956 0.8117 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 1.1414 -1.6455 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 0.6870 2.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 -0.5785 -1.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 -2.6981 -0.3166 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -1.4645 -0.7638 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 2.4060 0.1290 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0701 2.2120 -1.3836 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1843 3.6014 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 3.4939 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 4.8778 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5504 4.6603 -1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 1.7496 1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 2.0292 2.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -0.1527 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 1.2194 3.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 0.0969 3.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 -0.9354 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 -2.2408 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 -0.9379 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 -1.8421 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -0.4679 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4929 -1.8205 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 0.5618 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 -1.1027 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 -3.0544 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 -2.3411 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2029 -1.3022 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 -2.5969 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7726 0.8663 -1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 -2.5310 2.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5283 -1.7681 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 1.5258 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 1.9388 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 3.3585 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 3.7873 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 3.7567 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 3.3298 -3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 5.6697 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 5.2319 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 4.4662 -2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 5.5745 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 3.3911 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 1.3085 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9357 3.0937 2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 1.6456 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 1.8206 4.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 0.8603 4.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 -0.2851 4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 -0.7353 2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3327 -1.2627 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 0.5421 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 -2.8776 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 -1.7270 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 0.9567 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 1.1183 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7949 -0.7427 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4507 -0.4698 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 -4.0717 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 -0.5411 -1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7451 -3.3046 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7691 0.4383 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 1.9493 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 0.4781 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9130 -2.9450 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 -2.5507 3.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1845 -3.1867 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5177 -2.6423 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5068 -2.0471 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4752 -1.2468 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 34 1 0 0 0 0 2 29 2 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 45 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 46 1 0 0 0 0 5 15 2 0 0 0 0 5 19 1 0 0 0 0 6 17 2 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 23 2 0 0 0 0 8 25 1 0 0 0 0 8 29 1 0 0 0 0 8 62 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 53 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 32 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 33 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 28 61 1 0 0 0 0 30 31 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 M END > 68692103 > 1.2 > 1 8 48 39 68 22 74 91 5 26 92 75 81 27 63 61 12 79 82 10 34 73 18 23 88 36 84 46 43 77 70 38 49 32 47 25 65 59 89 62 80 15 76 50 72 55 69 86 90 14 6 54 31 24 45 20 78 85 44 41 64 11 28 3 87 58 33 40 19 7 42 35 37 53 51 66 71 17 57 4 67 16 2 30 56 52 13 21 60 9 29 83 > 29 1 -0.36 10 0.37 15 0.44 16 0.06 17 0.41 19 0.25 2 -0.57 21 0.31 23 0.71 24 -0.15 25 0.3 28 -0.15 29 0.54 3 -0.82 30 0.08 31 -0.15 34 0.28 4 -0.87 45 0.4 46 0.4 5 -0.7 54 0.15 6 -0.62 61 0.15 62 0.37 63 0.15 7 -0.62 8 -0.73 9 0.37 > 12.8 > 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 32 hydrophobe 1 33 hydrophobe 1 4 donor 1 8 donor 3 3 5 15 cation 3 4 6 17 cation 3 6 7 23 cation 5 5 15 16 18 19 rings 6 20 21 24 28 30 31 rings 6 6 7 17 20 21 23 rings 6 9 10 11 12 13 14 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 18 > 0418288700000001 > 81.3184 > 71.228 > 10670039 82 18130799949647139694 11582403 64 16089521161224408365 12156800 1 16341770319862235297 12166972 35 18341046441069710935 12788726 201 18115302272580918590 12977781 61 17026568294050956443 133893 2 18046650041794398773 13583140 156 17242177843144046026 14028597 1 17409399568060758905 140371 6 18200048337961637295 14068700 675 18130502028565133447 14400156 266 18059031526682209069 14840074 17 18265357048134322776 17980427 23 17988655086102030615 20600515 1 18341896277431692119 23352939 185 18412543232110052671 23419403 2 17628601260228394409 23559900 14 18191294078543059967 244849 19 17170122684020454321 3380486 145 18192447281045455729 469060 322 18337674113899219562 5265222 85 16822778349202305156 9981440 41 17327162261692291032 > 658.08 10.5 5.66 2.71 5.24 5.82 3.1 -9.56 -0.02 1.16 -1.58 -1.24 1.54 -2.91 > 1383.593 > 368.6 > 2 5 10 $$$$