52091302 -OEChem-04262420293D 49 52 0 0 0 0 0 0 0999 V2000 1.3553 -0.5758 0.8094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 1.1852 -1.7264 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 1.5609 1.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 -2.6660 -0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 3.4087 -1.7041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 3.6685 0.7131 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 -0.2656 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 -0.4939 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2347 1.2492 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0350 -0.8812 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1718 -0.8958 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 -0.9029 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 0.0196 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 -1.2119 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 -1.1207 1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 -0.1849 1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 -1.4163 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 0.8481 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 -1.4698 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 1.5426 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 2.9276 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 -1.0460 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 2.3365 -2.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 2.9079 1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 -1.9053 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 -3.4743 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -3.1443 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2153 1.4395 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2228 1.7641 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4772 1.7240 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 -0.7628 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8585 -1.9534 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0402 -0.4107 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 -0.4776 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 -1.9843 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1854 -0.7047 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 0.5829 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 -1.6330 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 -0.6878 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4631 -2.2001 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 0.2225 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 -1.9835 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 0.2453 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 -0.0890 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 2.3224 -3.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 3.4485 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6273 -1.6117 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 -4.4290 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 -3.8305 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 2 43 1 0 0 0 0 3 18 2 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 26 2 0 0 0 0 5 21 1 0 0 0 0 5 23 2 0 0 0 0 6 21 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 52091302 > 0.8 > 1 23 86 35 9 83 28 30 90 46 87 62 88 92 42 61 47 53 10 33 27 34 89 57 48 65 54 7 16 72 20 85 77 25 13 19 56 18 84 71 59 52 79 12 70 41 91 11 29 51 75 64 81 60 80 24 76 73 68 78 36 14 2 39 63 6 21 15 17 66 5 45 58 22 38 37 49 3 26 55 8 74 40 69 4 44 82 50 32 43 31 67 > 35 1 -0.57 12 -0.14 13 -0.15 14 -0.15 15 0.51 16 -0.15 17 -0.15 18 0.41 19 0.41 2 0.03 20 -0.15 21 0.48 22 -0.15 23 0.04 24 0.47 25 -0.15 26 0.16 27 -0.15 3 -0.62 37 0.15 38 0.15 4 -0.62 41 0.15 42 0.15 43 0.27 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 0.14 8 -0.14 > 5 > 10 1 2 donor 1 4 acceptor 3 1 3 18 cation 3 2 5 23 cation 3 3 6 24 cation 4 7 9 10 11 hydrophobe 5 2 5 20 21 23 rings 6 3 6 18 20 21 24 rings 6 4 19 22 25 26 27 rings 6 8 12 13 14 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 031AD9A600000001 > 96.6228 > 50.987 > 10165383 225 17181704994914734024 10930396 42 18117813609432689858 11578080 2 13845681000402356886 11582403 64 15838155666548783856 12156800 1 17258539580412669597 12166972 35 18272089379395578999 12617007 42 18113899342745397606 12633257 1 15287298060231644161 12788726 201 17972603191289283210 13004483 165 18126277546115279666 13134695 92 18342178851703498856 13149001 5 17968676993758422138 13681431 1 18335435564439469954 13726171 33 14708045441667454791 13911987 19 17970658266984258558 14170010 4 18411979191129326322 14556957 393 17682154030901047854 15210252 30 17604437262898236772 16988056 13 18335691737337234981 17349148 13 17060619980200500023 17357779 13 18263921042808532550 1813 80 18336834074278779458 18335252 114 18196924488858291877 21285901 2 18262515867307223518 21641784 216 17974032582354297566 21860390 5 18260821631177733695 23419403 2 18197756861693310352 23559900 14 18410569596455108395 238 59 18196670702422213491 249057 3 18269553850295738575 25222932 49 16339735253173907807 283562 15 18048322146236916202 3052486 1 16952510413041240612 340366 18 18413668011289472311 44802255 64 16526147610225556924 46194498 28 18187086178359646295 474 4 17750220577928473705 5081480 168 18186517679234385661 5281201 14 18335419067612549655 54076057 255 16951134958902998125 6287921 2 18263356044546166375 6443956 14 18413106139324738930 6823239 73 16805331028203591677 7471813 234 18202284675702548777 81228 2 17900843552096377226 9971528 1 18342451517628601490 9981440 41 17694207177262917296 > 525.76 10.03 4.16 1.94 14.57 2.21 0.22 -6.01 3.06 -6.43 1.06 0.09 1.17 0.29 > 1153.248 > 279.3 > 2 5 10 $$$$