44307202 -OEChem-04262401563D 69 73 0 1 0 0 0 0 0999 V2000 -2.6343 -2.2462 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 -1.8998 -0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 3.1077 0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 -0.0017 -0.3172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -0.3277 -0.5489 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 2.0317 0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8013 1.1831 -1.1780 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5612 1.8406 0.8199 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7142 0.5803 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 0.1126 -0.2132 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7480 2.4571 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3298 0.9472 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8512 1.4653 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 1.2892 -2.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 0.9864 2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5294 -0.5312 1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -1.1900 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 -1.1363 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 -2.1905 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 -0.0041 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 -1.6566 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -3.5517 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 0.6154 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 -2.4191 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 1.0906 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 -4.3267 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 -3.7671 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 1.3197 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 2.8634 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5389 2.3209 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7322 3.8286 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 -2.7912 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7427 2.5165 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 -0.8694 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.3111 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7339 2.7569 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5798 -0.1074 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7799 1.5222 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4651 2.3599 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4793 0.7387 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 1.5977 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 2.0329 -3.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1767 0.3298 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 0.1282 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0267 1.3834 3.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 1.7593 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -1.3492 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2742 -0.9755 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0522 -0.1477 2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 0.8491 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 1.0064 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -4.0118 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 0.1304 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 1.4673 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 1.5958 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 0.2613 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 -5.3773 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -4.4454 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 0.7433 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 0.6231 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9471 2.2307 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 3.4449 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 2.9806 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4434 1.7888 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0424 4.4074 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 4.5396 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 -2.2162 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0655 -3.6013 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 -3.1637 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 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 31 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 50 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 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 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 22 26 2 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 27 2 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 M END > 44307202 > 1 > 1 119 107 38 101 46 9 55 54 61 112 88 39 111 11 63 123 139 143 24 32 96 105 81 114 58 126 31 133 8 77 27 137 89 135 100 87 52 64 134 67 22 130 90 144 86 94 73 91 115 62 125 98 6 36 25 102 33 140 51 136 65 23 43 121 109 29 118 99 69 95 127 53 34 4 128 79 138 106 124 18 142 116 71 146 45 78 104 17 57 56 122 93 82 35 132 60 15 42 75 113 74 20 48 49 66 84 30 10 85 129 120 117 19 21 5 16 50 97 13 26 108 47 44 145 28 40 59 141 80 92 14 83 110 3 131 37 147 70 103 76 12 72 68 7 41 2 > 27 1 -0.57 10 0.3 17 0.72 18 -0.09 2 -0.36 20 -0.3 21 -0.15 22 -0.15 23 0.26 24 0.08 25 0.27 26 -0.15 27 -0.15 28 0.27 29 0.27 3 -0.56 30 0.28 31 0.28 32 0.28 4 -0.73 5 0.05 50 0.37 51 0.15 52 0.15 57 0.15 58 0.15 6 -0.81 > 9.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 6 cation 3 9 15 16 hydrophobe 5 5 18 19 20 21 rings 6 19 21 22 24 26 27 rings 6 3 6 28 29 30 31 rings 7 7 8 9 10 11 12 13 rings > 32 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 02A4130200000001 > 99.2713 > 55.913 > 10 15 18040999574271966721 10050765 1 18411698824492483582 10411042 1 17689716360108221438 10675989 125 18412826859556468560 10816530 90 18335988593678093526 11135609 201 18270119148889467411 11136131 41 18261386711889023826 12166972 35 18056472842807202507 12236239 1 17772743871981873023 12293681 160 17917435358304997512 12422481 6 17530955900250240668 12788726 201 17131562626350524089 12925494 130 18339358682362865730 13540713 4 18337408122422905994 13540713 5 18268972315455293238 14790565 3 18410856581674061630 14849402 71 18338798905994578514 14937079 2 18338234870074392326 15183329 4 16558756723596453972 15513586 35 17988096512958402337 15927050 60 18340485681523639678 15980000 95 17835806292694951494 17913733 40 18407762542525155668 17980427 26 18339344315397334198 21033648 144 18408598154762658695 21033648 29 17531242800060738013 22122407 14 18126578816991767265 22311459 1 18265894645107273046 23559900 14 17532385166824888999 23569914 2 17390185357785301581 23845131 108 18335422400059460986 2748736 6 18341604966938090840 283562 15 18122616430082546791 2838139 119 17917996104814114224 3178227 256 18262799550219176394 3388396 114 18272359859451957257 3411729 13 18334573543070660786 376196 1 18341894147370934598 38570 142 18273219715834775292 4058900 60 18409736174998645136 469060 322 18117847814314701347 5104073 3 18260550026015290011 513202 73 9079125462067383859 5385378 56 18408604738504521532 6371380 46 18341894152129898160 6697151 62 17612006210692368319 7970288 3 9007070058015273960 9896288 288 17828201323063720386 9981440 41 18263083369598879251 > 625.99 17.95 5.01 1.43 1.81 2.46 0 -18.81 0.42 -10 0.98 2.31 -0.75 1.5 > 1351.495 > 349.4 > 2 5 10 $$$$