25203709 -OEChem-03232318053D 81 84 0 1 0 0 0 0 0999 V2000 6.7625 -0.6147 -1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 -0.2256 2.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 0.7076 0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5012 1.4932 0.8394 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5181 -0.7594 -0.4630 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5681 -0.2862 0.6344 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7978 1.7916 0.2191 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1080 -0.1093 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 0.8954 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 0.1914 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 -0.6078 0.3177 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6330 2.9131 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 3.0611 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 -0.6649 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 1.2186 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 1.5067 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 -0.3752 -1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 1.4818 -0.6353 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4382 -0.1970 -1.1364 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1068 -0.4629 1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4695 -0.7715 -2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 -2.2927 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0483 0.1637 1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 -2.1011 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0199 0.5407 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 2.7854 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0172 -0.1151 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0541 -1.0000 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4933 -2.1445 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 -3.0878 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5934 -2.9345 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 1.5639 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 -0.8058 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 1.9791 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 1.0254 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -0.4137 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 3.0847 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 3.6644 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 3.9692 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 3.1551 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -0.8064 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 -1.6551 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 1.8115 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 1.5884 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 2.5955 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 1.1365 2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 0.7096 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -0.8350 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7161 1.0154 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4253 0.8972 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 -0.1224 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 -1.0064 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 -1.2012 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5672 -1.8608 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 -0.4091 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -2.8572 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -2.6681 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -2.5789 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 1.2504 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0963 -0.0952 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5062 -2.2497 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -2.7409 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9093 -2.4927 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4982 -0.2510 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5686 1.1008 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 3.3887 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1411 3.3955 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 2.5934 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9511 -0.3064 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 -0.6996 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5696 0.6511 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3505 0.2550 3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7268 -1.4159 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6770 -0.3574 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8478 -1.7303 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3074 -3.9442 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2418 -3.4754 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 -2.5896 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1664 -3.7241 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2726 -3.4024 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1855 -2.2770 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 69 1 0 0 0 0 2 23 1 0 0 0 0 2 72 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 33 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 29 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > 25203709 > 1 > 15 76 145 70 106 91 121 103 25 114 45 83 107 20 55 71 31 54 143 85 64 9 148 28 66 97 111 142 80 19 7 130 6 88 39 63 79 138 75 12 29 112 42 92 108 47 34 52 82 144 33 23 18 62 139 147 3 105 109 57 98 67 146 36 74 40 77 113 104 49 10 125 38 41 131 141 65 11 89 136 51 110 116 50 134 68 1 129 35 43 132 61 8 26 24 60 119 115 123 90 101 133 37 27 5 117 46 124 30 128 58 59 53 48 86 72 118 137 44 14 56 78 100 96 120 22 73 95 94 87 93 16 140 21 102 135 32 84 122 81 69 4 2 99 126 17 127 13 > 12 1 -0.68 14 0.14 16 0.14 19 0.28 2 -0.68 23 0.28 4 0.14 5 0.14 69 0.4 72 0.4 8 -0.28 9 -0.28 > 8.2 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 3 29 30 31 hydrophobe 5 18 25 27 28 29 hydrophobe 5 3 4 7 12 13 rings 6 3 4 8 9 10 14 rings 6 5 6 11 17 19 21 rings 6 5 6 8 9 15 16 rings > 31 > 4 > 4 > 0 > 0 > 0 > 1 > 1 > 018093FD0000000F > 102.767 > 56.016 > 10 15 18201142331109553152 10076449 9 17988936582242412844 10554248 39 15430042032716545446 11089746 13 15719395010013051637 11135609 12 18271523199452365897 11135609 99 18268142072829016854 11646440 116 17060334115714043562 11963148 33 18409724054190472531 12035758 1 17846491560565629259 12166972 35 17967254208373773405 12236239 1 16805327643543067744 12422481 6 17489591203645856759 12730499 353 17346597448747986606 13673619 4 18340491153664700961 13690498 29 18040152934124959069 13782708 43 18341892982938411955 13811026 1 18412256269061780321 14068700 675 18114466742786331613 14955137 171 18130786806736367313 15183329 4 16153426155731192403 15461852 350 18333737897148510670 1577012 14 17386011619934815708 18608769 82 18342740736368173190 21150785 3 16660364805332748895 21267235 1 17561086874185413604 21623969 137 17775283867752099727 21781051 124 18202289083141244230 22149856 69 17917162653625176785 2260408 40 15769511875647125053 23559900 14 18411693257961433049 23569914 152 13049825815053418523 25222932 49 18271796926066008134 25223398 141 18335417963726691157 2747138 104 18202847659973562473 3633792 109 15502365695904629913 4015057 19 15285654208817236781 404807 78 18189347903695663434 4073 2 18342454803737609657 4093350 32 14045741535144631180 439807 62 18334576828805129027 46194498 28 18272931622720175804 465052 167 18272089413317175088 484989 97 18342183271446418606 49967989 163 17749972044961391211 5104073 3 17702663233318563450 57816373 69 17460018601625067586 58902169 19 16588022394633198327 59682541 35 18129930261650437808 6086070 43 16298371449136751149 6700243 42 18052848895052139533 8863177 126 18342737472741524171 999808 66 18059862761867644279 > 626.23 18.73 3.07 1.65 11.53 0.17 0.01 -13.49 -1.59 5.72 -0.32 -2.19 -0.23 2.24 > 1296.957 > 357.8 > 2 5 10 $$$$