11226788 -OEChem-05062415033D 86 88 0 1 0 0 0 0 0999 V2000 -0.2736 1.3327 -2.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 -0.7603 -0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 -2.9107 0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 2.9683 1.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -0.2317 -4.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 0.2935 1.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3077 -2.3535 1.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 3.8992 0.7541 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3756 -2.1113 1.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 0.8998 -0.2926 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4201 1.2800 -0.4927 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2916 -0.7264 -1.1369 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4900 -2.0002 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.4888 -1.6051 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3557 -0.6151 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 -1.6199 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -0.2898 -0.0502 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4397 1.5300 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -1.5904 0.7166 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3437 2.8236 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 -0.7431 1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 3.0358 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 1.4978 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4048 -1.1572 1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 3.4286 0.8658 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3408 -2.5291 -1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -3.2171 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.8860 3.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 3.6462 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 0.7189 -3.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6429 -0.3900 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5423 -3.0386 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 -0.9418 -0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4698 3.2758 1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 1.3893 -3.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 -4.1636 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 -1.2139 1.0447 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5345 0.0327 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 2.7315 2.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2843 -1.7827 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 1.0014 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 -1.0879 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 0.1462 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3314 -1.0149 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4341 -0.6220 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 0.8060 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 1.0241 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5141 1.3528 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -1.2917 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 0.1053 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 -1.5484 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 3.5858 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 3.3291 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 1.0901 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 2.5867 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.2587 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 4.5255 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 -1.7883 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9743 -3.3716 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 -2.8981 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -3.4516 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -3.0808 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 -4.1111 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0837 0.1768 3.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 -1.4708 3.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 -1.1677 3.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9221 3.2957 -2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 4.7243 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 -1.9002 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 2.3348 -4.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 1.5632 -2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 0.7374 -4.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7166 -3.9388 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5096 -5.0959 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 -4.2791 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1546 -0.2841 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 0.2905 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8559 0.9666 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3874 -0.3989 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 3.5298 3.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 1.9113 3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 2.3565 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9045 -2.0724 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8482 -1.0611 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1290 -2.6894 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1973 -2.9500 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 30 1 0 0 0 0 2 17 1 0 0 0 0 2 31 1 0 0 0 0 3 19 1 0 0 0 0 3 32 1 0 0 0 0 4 25 1 0 0 0 0 4 34 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 32 2 0 0 0 0 8 34 2 0 0 0 0 9 37 1 0 0 0 0 9 86 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 24 2 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 29 2 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 33 69 1 0 0 0 0 34 39 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 40 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 M END > 11226788 > 1.2 > 3 5 2 4 1 > 33 1 -0.43 11 0.14 13 0.14 14 0.28 16 -0.28 17 0.28 19 0.42 2 -0.43 20 -0.28 21 0.14 24 -0.28 25 0.42 28 0.14 29 -0.3 3 -0.43 30 0.66 31 0.66 32 0.66 33 0.06 34 0.66 35 0.06 36 0.06 37 0.28 39 0.06 4 -0.43 5 -0.57 6 -0.57 67 0.15 68 0.15 7 -0.57 8 -0.57 86 0.4 9 -0.68 > 11.8 > 10 1 38 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 3 13 26 27 hydrophobe 6 10 11 18 20 22 25 rings 6 12 13 16 17 21 24 rings > 40 > 7 > 2 > 0 > 0 > 0 > 1 > 1 > 00AB4EA400000003 > 157.7688 > 50.748 > 10076449 9 18336553729495938686 10165383 225 18117002285187727428 10675989 125 17984430903957295745 11578080 2 17895744094001851709 12156800 1 17699592259146590524 12166972 35 18334021583928026467 12422481 6 17970605592824000723 13140716 1 18053094318716645712 13636023 20 17531241794853949411 14068700 675 18341052904647111259 14713325 29 17693934095196205674 14955137 171 18411700950358610411 17980427 26 17984127438409873084 19319366 153 18055073426129069104 21927370 108 18190749626823845810 23419403 2 18189318126728838476 23559900 14 17240773942973866467 244849 19 18117250662740273365 27425 322 12463283675258034769 35225 105 17038967589382074129 469060 322 17387980764246296178 484985 159 17612308550640866794 57527585 103 17617375082983546742 6669772 16 17983292926353873025 > 770.36 10.03 4.98 3.09 15.6 1.34 1.96 -9.02 -3.02 -5.62 -1.32 1.38 1.4 0.53 > 1595.199 > 432.8 > 2 5 10 $$$$