10210008 -OEChem-11262207223D 98 99 0 1 0 0 0 0 0999 V2000 12.7495 2.9245 -2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9659 -0.5872 -0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7528 1.0022 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1332 -0.1448 0.0579 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0155 2.2351 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9325 1.9264 -1.1515 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9017 -0.3660 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2140 -1.1667 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0756 0.5159 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8200 1.4122 2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7009 -1.3054 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6979 0.5803 -1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6203 -0.4226 -0.3167 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8178 0.3142 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6770 0.0764 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2296 1.0387 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7398 1.3066 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3878 -1.8392 -1.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9894 -1.9513 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7423 -1.7085 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6972 -0.7498 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3928 0.5702 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4407 2.7807 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2624 -0.6073 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8801 1.4366 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8271 0.5861 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4624 1.7320 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4255 -1.5475 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1688 3.1836 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4628 0.8308 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -1.6031 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0376 1.0548 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -2.5883 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 -2.6674 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0431 0.1534 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 0.3726 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 -4.0584 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 -1.6269 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -0.6483 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 1.8082 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 -1.6708 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -0.5822 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2263 -1.0681 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4631 3.0481 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0655 2.6475 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9808 1.9751 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8896 -0.3118 2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8011 0.1603 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5545 1.3218 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8949 1.8751 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5501 0.5456 2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3074 2.1440 2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8237 -1.0416 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0297 -2.3510 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2400 0.3689 -2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5819 -0.6994 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4405 0.9580 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7390 1.6198 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6210 1.4172 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3418 -1.9915 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4058 -1.2431 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7897 -2.8310 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5253 -1.4998 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9275 -1.9837 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3303 -2.9885 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7021 -1.8731 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0384 -2.5062 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3612 -1.8025 -2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9382 3.7866 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7309 0.0654 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9843 -1.6213 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5119 3.0859 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4707 3.0732 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1743 3.3688 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1991 -1.5239 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5123 1.9432 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 0.6363 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1065 1.5172 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 0.5681 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8509 -2.3725 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3101 3.5473 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0099 3.8260 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9818 3.3425 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 -0.2121 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 -0.8093 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7711 2.0908 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 -3.4021 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 -0.8824 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 -4.6929 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 -4.0716 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 -4.5320 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 -0.6377 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 -1.6456 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 2.1512 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 1.9704 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5651 2.4615 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -2.6364 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 0.3839 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 69 1 0 0 0 0 2 13 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 12 1 0 0 0 0 6 46 1 0 0 0 0 7 12 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 13 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 13 16 1 0 0 0 0 13 56 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 23 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 24 1 0 0 0 0 21 71 1 0 0 0 0 22 25 2 0 0 0 0 22 70 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 30 32 1 0 0 0 0 30 84 1 0 0 0 0 31 33 2 0 0 0 0 31 85 1 0 0 0 0 32 35 2 0 0 0 0 32 86 1 0 0 0 0 33 34 1 0 0 0 0 33 87 1 0 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 36 1 0 0 0 0 35 88 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 41 1 0 0 0 0 38 92 1 0 0 0 0 39 42 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 42 2 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 M END > 10210008 > 1.2 > 4 79 38 1 130 125 87 120 127 99 59 45 27 68 151 150 72 82 179 5 103 94 167 49 163 30 119 55 147 69 77 168 16 135 190 9 156 34 41 166 100 186 24 2 173 124 96 189 25 63 42 23 39 131 162 170 74 178 115 91 159 175 169 144 60 18 107 83 8 172 188 89 165 81 88 19 10 160 155 71 17 110 92 40 128 133 185 114 78 139 46 136 138 36 7 14 43 183 105 112 122 153 134 184 22 84 56 129 66 3 64 180 26 44 161 171 109 98 101 106 67 141 75 97 57 174 85 123 118 80 11 65 137 37 52 86 73 6 116 53 54 47 181 12 102 132 35 33 104 93 113 177 13 148 28 15 58 51 90 95 126 143 164 140 191 158 176 108 50 154 21 152 76 121 29 142 20 48 182 187 146 32 62 157 70 111 31 61 117 149 145 > 52 1 -0.68 12 -0.29 13 0.28 14 -0.14 15 -0.29 16 0.14 17 -0.28 2 -0.68 20 0.14 21 -0.15 22 -0.15 23 0.14 24 -0.14 25 -0.15 26 0.14 27 -0.14 28 -0.15 29 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.14 37 0.14 38 -0.15 39 -0.15 4 0.28 40 0.14 41 -0.15 42 -0.15 55 0.15 57 0.15 6 0.42 69 0.4 7 -0.28 70 0.15 71 0.15 75 0.4 76 0.15 8 0.14 80 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 92 0.15 93 0.15 97 0.15 98 0.15 > 11.6 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 29 hydrophobe 1 37 hydrophobe 1 40 hydrophobe 3 3 9 10 hydrophobe 3 8 18 19 hydrophobe 6 3 4 5 6 7 12 rings 6 8 11 13 14 16 17 rings > 42 > 3 > 0 > 9 > 0 > 0 > 1 > 1 > 009BCAD800000004 > 108.3525 > 60.899 > 12013929 94 18272651239023230971 12559415 90 16732978692293484125 131240 100 18060416940912395154 14251920 17 18409446981812612067 14344974 52 18060135453636163114 14359421 15 12895082778655513996 15145344 44 18410297982154155568 15890870 6 18409452471203082490 306946 40 15936411131142313099 57303763 39 18060413652302484887 57828716 72 17603866702568611495 6673363 416 18202565047548443697 9663363 56 15574715789947265287 > 852.6 87.1 3.18 1.49 12.36 0.6 -0.37 -29.74 -31.52 -0.41 0.2 -4.08 -0.22 -2.68 > 1728.859 > 495.6 > 2 5 10 $$$$