56988005 -OEChem-05052413263D 52 52 0 0 0 0 0 0 0999 V2000 -2.7124 -1.6968 0.4776 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -2.1615 -0.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6325 -1.0702 1.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -2.8057 1.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 1.6213 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 1.1623 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 0.4655 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 2.3579 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9474 0.8639 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 1.9589 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -0.3295 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 1.1260 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3621 0.1331 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 0.7978 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3642 -1.0228 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8779 -0.4507 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 1.7724 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8133 -0.5676 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2353 -0.7249 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7794 1.4982 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1862 0.2497 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 -3.1773 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 2.2784 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 2.2201 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 0.5003 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 0.5777 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -0.1758 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 -0.1527 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 2.9404 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 3.0215 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 1.5295 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 1.4445 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 1.4344 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 2.8839 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7668 -0.9109 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6718 -0.9917 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 1.7187 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 0.2472 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4904 0.7370 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5916 0.7871 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2323 -1.6380 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1515 -1.6678 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 2.7499 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0727 0.0485 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4836 -1.4326 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9923 0.0207 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5890 -1.6861 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5197 2.2569 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2434 0.0364 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 -3.3548 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 -4.1045 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -2.8584 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 16 1 0 0 0 0 2 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 56988005 > 1.2 > 1 76 17 88 109 25 145 55 164 94 166 11 69 163 125 159 96 45 132 156 126 89 28 40 119 127 87 49 154 16 102 58 149 143 74 121 158 7 161 26 157 73 30 167 78 77 64 84 80 114 21 33 14 83 44 43 13 105 24 153 60 35 57 122 137 123 8 53 104 106 19 31 117 27 140 142 12 169 62 66 54 141 63 51 50 46 29 52 65 79 3 72 168 5 148 152 155 39 101 91 110 22 100 41 4 144 42 10 18 150 48 86 138 113 32 92 165 15 38 56 9 147 85 116 71 59 118 82 68 120 146 103 115 67 133 34 160 75 139 6 70 134 99 136 37 97 131 36 112 151 2 90 108 111 93 23 95 20 98 130 128 61 107 124 81 135 162 47 129 > 16 1 1.49 12 0.14 14 -0.14 16 -0.01 17 -0.15 19 -0.15 2 -0.46 20 -0.15 21 -0.15 22 0.28 3 -0.65 4 -0.65 43 0.15 47 0.15 48 0.15 49 0.15 > 12 > 4 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 6 14 16 17 19 20 21 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0365916500000001 > 21.5571 > 20.314 > 10391435 84 18341606045707293448 107951 10 17967813847471794827 11315181 36 17988926673637219240 11524674 6 17846776312713319630 12643181 29 18410853266001403154 12788726 201 18059008368070927505 13402501 40 18343303647587436343 13885169 127 18411136897110231872 14251752 14 18186801379220530104 14420673 8 18408887364621859059 14617045 38 18409166597588886850 15183329 4 17894909620879611888 20721686 146 15214123174239410735 20721686 56 18343025454372668878 21133665 82 18339361868880777326 21150785 3 17313106333382853492 21267235 1 18333453170581090801 21360443 120 17458063729858754330 21365058 27 15140681371269360696 23035841 295 18407759227306522272 23198884 109 16153427246526271872 23559900 14 18339917237879844032 249057 3 18261109677866474292 3004659 81 18186236238992413720 335352 9 18408599258574768405 3383291 50 18272933838490530399 44062 13 18338797939352870659 445580 160 18411983564128680934 5265222 85 18336270153646814844 559249 180 18408039610854923084 59521270 166 18261672554520699588 59682541 35 9943518644251614461 59755656 215 18411420579683892838 59755656 520 17095240336983483986 6138700 20 18411698790432431549 999808 66 17822021929817080177 > 438.99 22.84 2.82 0.88 64.65 1.66 -0.02 3.56 2.12 -3.15 0.14 -0.6 0.27 0.94 > 845.221 > 267.1 > 2 5 10 $$$$