11155794 -OEChem-05112406003D 83 86 0 0 0 0 0 0 0999 V2000 -1.2204 -0.0069 -0.5221 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -1.7480 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 0.8385 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -1.8157 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 -2.3660 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 2.3511 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 0.5051 -2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 -3.2622 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 -3.5005 -1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 3.0281 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5043 1.5595 -2.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -4.2143 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1587 2.2957 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 0.4832 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 0.6335 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 0.7168 2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 0.4067 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 1.0118 2.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 1.4598 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 -0.8643 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 1.0952 3.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 1.2426 3.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 2.8367 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 -2.0193 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 1.2418 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 -1.0821 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8332 -0.0291 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 -0.2621 -2.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 3.8691 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 3.3037 -1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -3.1467 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -2.5813 2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 -1.2731 -3.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2518 -0.7075 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 -2.3333 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5857 0.5218 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 -1.4089 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8918 -1.3309 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 -1.6910 -2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 -2.8118 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 2.6491 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 2.7758 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 0.3817 -2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 -0.4290 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 -3.6410 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4613 -3.2788 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -3.0874 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -4.2146 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5191 3.1076 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0068 4.0564 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 2.2873 -3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2668 1.0851 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -4.6557 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8694 -5.0457 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7075 1.5758 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8997 3.0114 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 0.6593 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 1.1326 3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 1.2824 4.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 1.5388 4.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 2.8833 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 -1.7221 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 2.0562 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 -2.0728 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2122 0.6822 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 3.5620 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 4.8459 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 4.0030 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 2.5745 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 4.2557 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 3.4551 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -2.7788 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -3.7378 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 -3.8414 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6915 -3.0035 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 -3.3756 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -1.7966 2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4385 -2.2757 -2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 -0.9605 -3.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4402 -1.3477 -3.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -1.6872 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 -0.7770 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 0.0124 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 35 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 36 1 0 0 0 0 4 8 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 9 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 10 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 11 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 12 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 12 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 13 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 13 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 21 1 0 0 0 0 16 57 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 58 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 20 26 2 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 61 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 24 62 1 0 0 0 0 25 27 2 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 M END > 11155794 > 1 > 1 3 2 4 > 22 1 -0.35 14 0.01 16 -0.15 18 -0.15 19 -0.14 2 0.17 20 -0.14 21 -0.15 22 -0.15 23 0.14 24 0.14 25 -0.15 26 -0.15 27 -0.14 28 0.14 3 0.17 57 0.15 58 0.15 59 0.15 60 0.15 63 0.15 64 0.15 > 9.4 > 7 3 23 29 30 hydrophobe 3 24 31 32 hydrophobe 3 28 33 34 hydrophobe 6 14 15 16 18 21 22 rings 6 17 19 20 25 26 27 rings 6 2 4 5 8 9 12 rings 6 3 6 7 10 11 13 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00AA395200000001 > 117.4797 > 35.524 > 10165383 225 15358272467464191941 10190108 129 17824004383847706323 11578080 2 17986380308145325041 11621639 254 17247563491288008580 12156800 1 16243446187653193683 12160290 23 15839060340853038753 12293681 25 17345452938220147611 12363563 72 16056871438320995501 12633046 712 17559682922337949987 12788726 201 17982450395557468120 13690498 29 18337683030030371567 14068700 675 16987990592839924356 14114206 34 17845941718952830473 15664445 248 17616797174054613193 17809404 112 16342268415962831063 17980427 26 16082202992276365691 19309040 13 17024337152576277990 19311894 1 18269575865839519422 19319366 153 17386849396091711938 20600515 1 17985802901115057714 21756936 100 16298395655767635404 22393880 68 18335983146825807062 238 59 17751365207955403736 3380486 77 17761203324163033267 340366 18 18044076974358702779 46194498 28 18198627829109758606 463206 1 18263353703720482822 484985 159 17916046614636730351 57527295 17 17675925417635357696 57527452 28 17762875694228534371 57527585 103 17771381662435899855 57527585 21 16880506909921269663 7808743 9 15502957267061656876 > 703.55 9.63 4.81 3.29 3.94 1.57 -1.91 0.59 8.64 -3.71 0.46 0.39 -0.56 0.88 > 1452.4 > 400.4 > 2 5 10 $$$$