181250 -OEChem-09042105323D 54 54 0 0 0 0 0 0 0999 V2000 -6.9335 -0.6651 -1.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.4471 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 0.7433 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 1.0438 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 0.1188 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 0.7202 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9391 0.3889 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 1.3498 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 -0.2339 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 1.0462 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4618 -0.0267 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 1.6539 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6551 -0.6574 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5106 1.2851 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9445 -0.4851 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8970 -0.1680 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1265 -1.1390 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2348 -1.1410 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4956 -2.3111 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2985 -1.9699 -0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 0.8553 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -0.6380 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 1.8282 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 0.3504 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 0.6508 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0527 2.1313 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 -0.9636 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 0.5248 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 1.0913 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 -0.3669 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 1.4718 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 -0.0038 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5935 0.9958 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 2.4377 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 -1.3096 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2776 0.1933 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8940 1.3814 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -0.0441 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6395 1.0465 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3566 -0.4694 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0684 2.7463 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1841 1.3661 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7724 -0.1985 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4636 -1.7256 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4873 1.5535 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3040 1.8859 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1542 0.5813 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8260 -0.9287 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9618 -2.2138 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2923 -0.6973 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0380 -1.0026 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2869 -1.0239 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7901 -3.2818 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3729 -2.5112 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 2 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 M END > 181250 > 1.4 > 1 75 107 35 101 66 106 45 18 17 98 13 74 12 48 93 68 71 103 7 88 72 116 91 41 46 100 4 21 77 118 111 121 99 123 25 78 51 19 36 8 29 20 108 96 5 117 115 53 85 22 64 26 54 67 62 37 59 40 39 9 15 80 86 95 31 105 6 49 3 69 30 94 122 16 23 47 28 76 109 81 83 52 73 14 97 79 34 60 92 61 84 114 90 43 70 42 50 24 33 58 119 56 82 27 44 11 55 89 112 102 65 63 57 120 2 104 87 32 113 38 110 10 > 9 1 -0.28 14 0.18 16 -0.04 18 -0.15 19 -0.15 20 -0.01 52 0.15 53 0.15 54 0.15 > 14 > 3 1 1 acceptor 1 17 hydrophobe 5 1 16 18 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0002C40200000001 > -1.5613 > 15.223 > 10162869 55 17675926509047492100 12089408 11 18187367606698364756 12091667 2 17530686490306545441 12104220 1 16988850475636566243 12498461 61 18060131051327021942 125118 31 9511451230780641286 12592606 108 18261111872863313296 14202775 3 18271530798284338862 14251764 18 17967811639594451186 14251764 46 18335702723778752832 14428016 248 11887947775163857426 14729087 3 8502658104025215661 15461852 350 18187086148178772116 15510794 2 17989209213575467108 155225 1 8862949372887220071 15690457 1 18335138683794792122 16120349 18 17530971307168642252 17093844 174 9943803396694631549 1754908 1 17703784825827103210 1754911 235 14923945652656476126 1818759 1 18131636673547818910 195137 175 9223232953023801095 21095086 128 18334575729498891746 21095123 145 17917993897110785948 21150785 3 17240763986284521837 21315763 28 18408323276940629740 21360442 43 12252482076372136761 21360443 89 11599426037633176021 21362267 2 13623823786920132902 21362267 313 9655306909080679348 232437 2 18408887318258251714 23528940 14 17060048294737494951 246663 6 18059857260014505164 33684 2 17168146711950273024 395649 100 17603872242581175155 437795 83 14707477076092575639 57676310 188 17968093088543746722 57676310 51 18412257346994577759 59521270 166 18261669287216054293 59521506 201 14258579383087165243 59682541 35 17704349970904080936 636775 8 17894918468781728363 67123 10 18408886231483975636 8209 1 16226052172201816984 > 405.72 39.81 1.76 0.87 69.29 0.62 0.03 22.16 1.02 -4.8 0.09 -0.88 0.17 -0.4 > 768.174 > 252.2 > 2 5 10 $$$$