67193860 -OEChem-04232415273D 73 76 0 1 0 0 0 0 0999 V2000 -2.7713 -4.5461 -0.1897 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0247 -1.3121 1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 2.7830 0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 2.6275 1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 -0.1434 -0.2419 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 1.5032 -0.5552 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 1.2520 -0.7449 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 0.7642 -0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9632 -0.1908 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6235 -1.4454 0.0434 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1005 -1.5278 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0403 1.6515 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 0.2028 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 -0.8201 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 -0.4869 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7101 2.6300 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 0.8402 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 1.7888 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 2.1696 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 1.4653 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0559 -1.5401 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 3.5552 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 3.5265 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 0.6896 -1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5730 1.1924 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 0.6794 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -1.9079 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 -2.1879 -1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4760 0.1335 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6400 -0.3794 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 -0.6522 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 -2.9236 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 -1.2365 2.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -3.2037 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4050 -0.1592 -1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6760 -1.2199 2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 -3.5716 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 1.3811 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9786 -0.4345 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 0.2406 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1118 -2.3356 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 -2.1370 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6788 -1.9557 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0712 2.0194 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 1.1321 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7595 -2.1241 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 -1.8609 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3728 3.3343 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 2.8405 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 3.0897 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0789 3.8571 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 4.4728 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 4.1126 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 3.0366 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 4.2473 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 -0.0645 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 0.2384 -2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 1.4428 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5838 1.7868 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0524 0.8690 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1055 -1.9286 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2151 -1.4762 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 -3.2227 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 -1.3687 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -0.1688 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 -1.6558 3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 -3.7104 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7467 -1.1996 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9079 -0.0059 -2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2807 0.4951 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 -0.8430 3.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 -1.2169 3.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9049 -2.2629 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 10 1 0 0 0 0 2 46 1 0 0 0 0 3 12 1 0 0 0 0 3 48 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 18 49 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 59 1 0 0 0 0 26 30 2 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 2 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 30 36 1 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 37 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > 67193860 > 1 > 1 70 44 114 56 110 85 99 102 109 27 11 39 66 92 52 76 28 90 58 103 117 75 33 49 25 19 112 37 89 104 38 69 77 67 41 108 118 59 115 55 68 83 96 86 4 94 84 53 50 14 95 116 10 91 63 61 2 20 45 42 47 113 8 81 93 78 82 111 23 40 72 88 87 15 24 29 62 46 6 105 36 54 73 98 64 71 17 5 22 79 18 9 65 57 43 26 13 12 48 107 80 101 100 106 16 74 21 51 7 31 97 35 60 32 3 34 30 > 42 1 -0.19 10 0.28 11 0.37 12 0.28 13 0.41 14 -0.15 16 0.2 17 0.12 18 0.16 19 0.57 2 -0.68 20 -0.14 24 0.3 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.14 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 0.14 34 -0.15 35 0.14 36 0.14 37 0.19 4 -0.57 46 0.4 47 0.15 48 0.4 49 0.15 5 -0.84 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 67 0.15 7 -0.48 8 0.37 > 8 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 3 16 22 23 hydrophobe 3 5 6 13 cation 5 5 8 9 10 11 rings 6 20 25 26 29 30 31 rings 6 21 27 28 32 34 37 rings 6 6 13 14 15 17 18 rings > 37 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 04014C0400000001 > 158.0241 > 55.821 > 10119406 146 18268721524046562446 11007060 377 18342454854681066304 11135926 11 18264764368944676221 11488393 25 17699860522567100407 11513181 2 18127414441175389007 11578080 2 17487607757319783090 12128747 34 18041008306331097538 12156800 1 16048109645629910483 12422481 6 18408890659067925798 131258 38 16958743884131025339 13140716 1 18196659711685247101 13782708 43 18337958879353589852 13811026 1 18335137631174584595 14787075 74 18201717349330719089 14866123 147 18408321111792017274 15183329 4 18343864411977815734 15361156 5 18189065351340732590 15781502 13 14403187383455348813 19958102 18 18342184332135055646 20197701 30 18335417924444484252 20775438 99 16115662591974497223 23559900 14 18041279958680983693 23569943 247 17271458898480806934 3383291 50 18341047437407483242 3504750 166 18270395126498943470 392239 28 18341907272442617641 4258327 124 17749966565062786596 4403749 210 18335977580443248444 469060 322 15936411156337344318 484989 97 18191862547872718135 5104073 3 18340758352243921146 5171179 24 17696212321405840343 6086070 43 17488745726264068624 6376802 137 17632578275311324817 70251023 43 17401764619774935587 9896288 288 17985554355526686785 > 721.62 15.48 4.24 1.72 21.51 1 -0.47 -1.26 -0.92 -3.07 -0.03 -2.12 0.39 0.34 > 1557.421 > 401.8 > 2 5 10 $$$$