446439 -OEChem-05062414523D 96 97 0 1 0 0 0 0 0999 V2000 12.5935 1.1670 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5209 1.3469 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7231 -0.1396 0.5854 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6192 0.1041 -0.7578 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3423 1.2649 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4660 1.0057 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2053 0.0359 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3280 -0.2324 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5008 -1.3642 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4214 -1.1866 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6114 1.1385 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7318 2.4340 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3513 1.7333 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6774 2.5853 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6095 -1.2621 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6332 -1.3171 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4545 -0.0295 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4891 -0.0901 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9820 -2.7040 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8033 -2.3128 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2262 -0.1272 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1929 -0.0322 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9877 0.0052 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0401 -0.2131 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1982 0.3057 -1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3129 -0.4701 2.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7435 -0.0888 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8019 -0.1189 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 0.0374 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5284 -0.2728 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 -0.0736 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3340 -0.1626 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 0.0318 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 -0.2716 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 0.2925 -2.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -0.5378 2.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 -0.1087 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 -0.1312 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4877 -0.0429 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -0.1983 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4522 -0.3092 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1905 0.2896 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6177 1.3900 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9759 2.1609 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1217 1.8559 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8749 0.8336 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1829 0.1505 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3953 -0.0121 -2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2251 0.0595 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6759 -0.6335 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2552 0.2542 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2639 2.0189 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0949 1.1415 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1330 2.3691 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3615 3.3281 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0500 2.5986 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0259 2.5684 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6961 2.0473 -2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9647 0.9082 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3139 3.4682 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1341 2.4437 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9467 2.8160 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1420 -2.1621 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1779 -2.2523 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6031 0.1421 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7709 -0.2914 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9804 -2.8848 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6247 -3.5258 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9318 -2.7475 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8685 -2.6405 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4646 -3.1838 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5889 -1.9901 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1218 -0.3054 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9599 0.1682 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 0.4534 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7706 1.2327 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7309 -0.5169 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4156 -0.5704 2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8814 -1.3989 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8917 0.3545 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6504 -0.2908 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7120 0.0838 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 0.2203 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5600 -0.4775 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2809 -0.2618 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 0.0438 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 0.3619 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 1.2398 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 -0.5151 -2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 -0.6079 2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 -1.4863 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 0.2675 2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0203 -0.2949 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 0.0577 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 0.1402 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -0.3812 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 3 41 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 42 1 0 0 0 0 5 7 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 8 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 15 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 16 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 15 63 1 0 0 0 0 16 64 1 0 0 0 0 17 21 2 0 0 0 0 17 65 1 0 0 0 0 18 22 2 0 0 0 0 18 66 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 19 69 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 21 23 1 0 0 0 0 21 73 1 0 0 0 0 22 24 1 0 0 0 0 22 74 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 29 1 0 0 0 0 27 81 1 0 0 0 0 28 30 1 0 0 0 0 28 82 1 0 0 0 0 29 31 2 0 0 0 0 29 83 1 0 0 0 0 30 32 2 0 0 0 0 30 84 1 0 0 0 0 31 33 1 0 0 0 0 31 85 1 0 0 0 0 32 34 1 0 0 0 0 32 86 1 0 0 0 0 33 35 1 0 0 0 0 33 37 2 0 0 0 0 34 36 1 0 0 0 0 34 38 2 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 39 1 0 0 0 0 37 93 1 0 0 0 0 38 40 1 0 0 0 0 38 94 1 0 0 0 0 39 40 2 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 M END > 446439 > 1.4 > 1 106 53 99 133 94 17 8 100 62 4 124 47 60 38 109 49 116 108 7 15 120 41 144 86 24 27 128 80 3 105 29 59 61 136 55 115 125 72 37 93 35 122 84 142 23 2 131 143 82 32 30 91 57 56 123 118 19 137 114 45 119 10 69 51 92 25 134 5 113 11 127 81 68 33 87 79 77 112 101 36 111 28 102 138 48 21 74 67 135 43 141 117 6 14 88 52 78 26 75 39 20 58 132 139 126 9 97 89 31 90 71 12 16 44 121 110 34 140 42 22 64 54 50 76 85 40 104 13 107 130 129 18 46 83 95 103 96 66 73 65 63 98 70 > 48 10 -0.28 15 -0.29 16 -0.29 17 -0.29 18 -0.29 19 0.14 20 0.14 21 -0.15 22 -0.15 23 -0.14 24 -0.14 25 0.14 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.14 35 0.14 36 0.14 37 -0.15 38 -0.15 39 -0.15 4 0.28 40 -0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.14 73 0.15 74 0.15 8 0.14 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 9 -0.28 93 0.15 94 0.15 95 0.15 96 0.15 > 11.6 > 8 1 25 hydrophobe 1 26 hydrophobe 1 35 hydrophobe 1 36 hydrophobe 3 1 11 12 hydrophobe 3 2 13 14 hydrophobe 6 1 3 5 7 9 15 rings 6 2 4 6 8 10 16 rings > 40 > 0 > 2 > 9 > 0 > 0 > 1 > 1 > 0006CFE700000001 > 86.0363 > 40.601 > 12013929 2 16950565488709049568 12013929 94 12895072916682445407 12559415 90 18411419493273698001 14251920 1 18059858363272454555 14251920 17 16774079583332080464 15061470 23 18334295366075088209 15274700 256 18409448077868698613 16728433 110 18260550052866443348 22082593 10 18408042901570914692 23581129 1 18409450288562837859 24893992 56 15052014556064576298 57303763 39 10591749988579310517 9663363 56 18411419513904320808 > 823.18 96.69 1.69 1.56 3.64 0.11 0.1 7.54 -8.56 -0.1 -0.13 -0.78 -0.01 0.49 > 1661.25 > 479.2 > 2 5 10 $$$$