70702458 -OEChem-05102415373D 58 59 0 1 0 0 0 0 0999 V2000 2.9908 -0.5862 1.1915 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 -2.6410 0.9967 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 -1.2525 0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 0.1186 -0.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 -0.1677 -1.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 -2.5328 2.4082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 -3.0848 0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 1.1831 -1.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 0.8972 0.4208 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 0.9772 -0.8168 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 -0.0770 0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 1.1404 0.2374 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2450 -0.0168 0.8188 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2745 1.3932 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 1.7895 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 0.1703 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 0.9625 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 1.3623 1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 0.2460 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 2.7899 1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 0.1930 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 -0.5331 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 3.2894 2.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 -3.6546 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9693 0.2742 -2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 -1.9481 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3600 -0.5747 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 0.4095 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7968 -0.1272 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 2.0651 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 -0.0410 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9243 2.1630 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 0.4838 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 2.8415 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 1.6993 -2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 1.2859 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4164 0.6915 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 3.4645 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 2.8513 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 2.6623 3.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 3.2803 3.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 4.3153 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 -3.6351 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -4.6738 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 -3.2682 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5881 -0.7147 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8157 -0.0230 -3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0803 0.1449 -3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0652 1.3466 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -2.5602 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 -2.4337 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -2.0104 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0828 -1.0618 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3483 -1.1118 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7178 0.4380 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1838 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9984 0.2626 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7661 -1.2198 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 19 2 0 0 0 0 8 28 2 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 11 28 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 70702458 > 1 > 1 28 42 132 64 118 46 117 94 125 73 123 102 45 111 59 122 134 85 95 10 106 119 20 131 63 103 56 107 105 130 135 25 98 33 70 48 127 43 137 9 116 76 49 40 37 12 6 100 58 97 82 110 88 114 44 79 113 136 108 57 51 5 60 133 121 39 78 19 104 21 84 41 99 24 11 92 62 126 15 109 128 17 86 18 91 101 34 29 120 89 93 96 66 30 90 129 52 124 27 50 22 68 75 83 77 53 65 71 14 69 74 16 55 61 112 80 67 13 32 47 36 54 72 8 38 23 87 35 31 7 2 4 115 3 26 81 > 24 1 -0.08 10 -0.57 11 -0.49 12 0.3 13 0.46 15 0.18 16 -0.14 17 0.05 18 0.3 19 0.78 2 1.38 21 0.44 22 0.28 24 0.11 28 0.57 29 0.06 3 -0.46 4 -0.43 46 0.37 5 -0.57 6 -0.65 7 -0.65 8 -0.57 9 -0.66 > 10.8 > 9 1 11 donor 1 23 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 22 25 26 27 hydrophobe 5 1 10 16 17 21 rings 6 12 13 14 15 16 17 rings > 29 > 0 > 2 > 0 > 0 > 0 > 1 > 5 > 0436D57A00000001 > 62.2236 > 45.756 > 10906281 52 17241325751059507229 11135609 187 18261105279682410148 11421498 54 18343578530649249155 12107698 1 17561360703682994376 12236239 1 18411698776972906612 12592029 89 17676754406089141227 12788726 201 17917422074630513913 13540713 5 18054783988667594171 13583140 156 15936415554404818312 13782708 43 15985099721833086692 13911987 19 17894907434171507100 13947920 75 18342170098824205410 14068700 675 18271519905386978133 14294032 229 17986962847824898345 14713325 29 15554182366948059945 14931854 50 18265593537966798543 15420108 30 18054233124546714201 15849732 13 17168142360510170710 17138139 8 18195787782122876431 17492 54 17895174637146459847 18681886 176 18115296890680850837 20691752 17 18042700394301030150 20775438 99 16255566693086030287 21033650 10 17701008537613821252 21792961 116 15864073127379946688 23559900 14 18197209463621392960 23569917 315 18333733503282046394 23576562 1 17024037140990112350 25147074 1 18197774410655031211 266924 1 18270960133956924985 283562 15 18188204291543911820 3633792 109 18334568062091491917 484989 97 17899135190137052963 5104073 3 11527409047909485606 563151 97 18261951830537172005 6009941 240 14405198265684796795 > 554.35 14.29 3.18 2.07 17.71 1.18 -0.44 -1.83 5.64 -3.19 -2.35 -2.15 -0.78 -3.28 > 1113.345 > 329.7 > 2 5 10 $$$$