52599078 -OEChem-04192405373D 47 50 0 0 0 0 0 0 0999 V2000 -2.9208 0.6227 1.5222 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 1.5357 -1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -1.7228 -0.2958 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 0.7058 0.1872 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 1.8857 -0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 1.7122 -0.7797 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7156 0.7560 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4882 -0.7312 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5774 1.3798 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6438 -1.3213 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 -0.3175 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 -1.2843 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 1.0444 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 -0.8714 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 0.4716 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 1.4202 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 1.3639 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4427 -2.8064 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 -0.6333 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 2.0184 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 -2.6693 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 0.9462 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6802 0.3436 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3647 1.6703 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 1.0688 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 -3.5546 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 -3.0331 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8123 1.3015 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6598 0.8848 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 -0.8712 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3857 -1.2746 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 0.8796 2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 2.4250 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7321 -0.7979 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5879 -1.1755 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 2.4673 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5215 -2.9859 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2795 -3.2076 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3841 -3.3626 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 -1.6566 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 3.0649 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -3.0871 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7022 0.0621 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1364 2.4329 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 0.2158 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 -4.6146 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -3.6705 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 22 2 0 0 0 0 3 14 1 0 0 0 0 3 27 2 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 17 2 0 0 0 0 6 25 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 17 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 52599078 > 0.8 > 1 22 66 93 77 83 94 70 95 11 53 115 90 91 99 19 49 87 58 98 102 80 44 38 74 30 108 27 35 60 39 96 28 25 47 75 97 111 71 69 84 33 64 106 72 88 26 76 37 92 50 32 101 89 110 54 56 103 109 85 78 18 73 34 120 20 104 81 14 40 86 12 117 41 65 23 61 6 48 52 107 8 21 24 13 10 113 105 68 112 31 46 5 36 114 7 118 79 3 2 82 119 55 4 17 42 116 59 16 29 45 100 67 43 9 15 62 51 57 121 63 > 29 1 -0.08 14 0.31 15 0.09 16 -0.15 17 0.2 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 0.44 26 -0.15 27 0.16 3 -0.62 36 0.15 4 -0.49 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 5 -0.34 6 -0.34 9 0.18 > 7 > 10 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 4 7 8 9 10 hydrophobe 5 1 5 6 17 25 rings 6 11 12 13 14 15 16 rings 6 11 13 19 20 23 24 rings 6 3 12 14 21 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0322992600000001 > 67.4887 > 50.8 > 10 15 18113898282733124528 10165383 225 18408890651227142260 10411042 1 17690282604586219994 10595046 47 18342178839272342825 10835480 77 18263076614027240077 10939801 23 18200311147342529047 11421498 54 17488747757767860264 11724838 91 18410292536398432836 12236239 1 17632294532449573248 12596602 18 17917716760224987745 12730499 353 18336550422148801408 12925494 130 17839736303766902112 13140716 1 18336817676942462826 13631057 29 18201716314892219975 13692114 37 18269827765587365114 14394314 77 18341899576610302825 1454969 45 18334580182636296452 14790565 3 18336269050431076364 15183329 4 9367348107325533081 15728490 51 18272650186123273159 17857418 61 18410014317486798635 19377110 9 18130509648006194873 1979834 28 18260559887713706348 20028762 73 18341331072394411463 21197605 99 18410295834575178691 21623969 137 18334298634671664752 21792961 116 11887686061295070204 22224240 67 18410572903442379912 22956985 138 17389656385708262898 23569917 315 18342181051213071134 25222932 49 18060134362661644519 3178227 256 18335703794285523320 335352 9 18410581683062284830 3663271 9 18202287966296337681 4073 2 18261684718289341065 4325135 7 18342457054358144041 4340502 62 18341897372727239340 437795 163 18268147733526892871 437795 51 17274534442233419730 439807 62 18412263978855650451 45266715 3 17385719188945179875 5104073 3 18045225946677269177 57035037 87 13262682582083263398 5758199 1 18342459253366004272 6004065 56 18261395602323632945 6431902 208 18409169948597535051 99344 41 18409729543906600323 > 533.7 20.04 3.24 1.04 26.95 3.12 0 1.22 1.73 -0.16 -0.17 0.93 -0.32 -1.73 > 1150.537 > 295.8 > 2 5 10 $$$$