53118933 -OEChem-03292410133D 58 60 0 1 0 0 0 0 0999 V2000 4.0154 0.4557 1.2332 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8258 0.9743 -1.5335 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 -0.1919 1.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 1.1476 2.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 -2.7256 -2.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -0.6684 0.6303 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 -2.7462 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9177 3.4282 0.3134 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6095 -2.4538 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -2.9762 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -1.0991 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 -3.4618 -0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7774 -1.9504 1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 -0.1021 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -4.8193 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 -2.9399 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 1.5868 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -2.2616 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 2.8837 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 -0.7633 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 3.3809 -1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 2.4453 -2.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 -0.1127 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 -0.0218 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 1.2792 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0534 1.3701 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8564 2.0206 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 4.1139 1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1779 4.2078 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -2.2884 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 -3.8925 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 -3.2160 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 -1.2312 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 -0.6688 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 -3.5937 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -1.7754 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -2.3432 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 0.1179 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 0.8252 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 -4.7329 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 -5.3482 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -5.4609 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 -2.9578 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 -2.6318 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 -2.7002 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 3.4507 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 4.3742 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 2.5551 -3.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 -0.6807 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 -0.5161 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 1.7379 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 1.9013 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 3.8206 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7131 3.9162 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 5.2008 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1564 3.9624 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 5.2825 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 4.0509 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 5 16 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 43 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 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 > 53118933 > 1.2 > 2 14 163 1 121 64 211 156 130 187 200 71 84 7 119 171 57 54 28 136 139 123 21 86 205 169 173 189 26 70 150 158 10 194 116 39 53 164 206 48 145 69 197 126 22 117 135 142 109 133 184 114 17 176 137 85 90 44 185 210 24 191 201 56 11 138 88 102 128 122 19 199 27 195 110 181 213 36 67 99 79 74 193 60 190 124 170 16 132 105 25 207 167 134 13 182 172 68 186 106 38 115 95 9 4 152 46 96 65 92 52 91 6 78 108 82 203 51 174 166 131 154 34 127 151 179 45 83 177 50 63 125 178 47 89 66 183 153 93 29 23 80 75 33 111 120 97 103 15 118 31 58 101 149 208 104 180 202 94 112 35 161 37 98 32 160 5 3 148 76 196 204 212 159 155 12 20 41 81 87 147 43 192 42 49 141 144 77 40 175 8 61 100 165 198 129 168 62 146 209 143 162 73 157 188 113 59 107 30 140 55 18 72 > 33 1 1.5 12 0.06 13 0.36 14 0.36 16 0.57 17 -0.02 18 0.44 19 -0.15 2 -0.08 20 -0.14 21 -0.15 22 -0.11 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.1 28 0.37 29 0.37 3 -0.65 4 -0.65 43 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.85 7 -0.73 8 -0.84 > 9.2 > 9 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 cation 5 2 17 19 21 22 rings 6 20 23 24 25 26 27 rings 6 6 9 10 11 13 14 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032A87D500000002 > 70.6898 > 45.688 > 10615611 76 17968107463740750484 10670039 82 18268156525050089212 11059048 146 18270411494275975321 11273773 38 18122352272054679884 12147406 95 8933562109735649049 12596602 18 17169262839841536979 12788726 201 18048879890262011390 12978246 48 18409447003140021825 13398642 44 18196107551181011593 13617811 41 18266726052281090029 13761468 95 17986140536667606960 14251757 5 18052548947573548654 14251764 38 18334294245178054721 14790565 3 18335988644552906758 14840074 17 18189067554258294957 14950920 106 17240478126235899504 15001296 14 18192153908808985489 15021287 119 17894899751229433936 15575132 122 18335425728990619117 16067690 210 17907876337220235052 16991981 162 17542806638453801326 20739085 24 18120364372739128834 21033650 10 17973742556139794134 21641784 216 18054501684646495151 21792964 463 18187357758153739735 21860390 5 17266655058963635719 245318 6 18187373129171791733 338550 245 18409164403366890346 38570 142 17750530631870669598 46939830 39 17686921418502697326 4756261 7 9148886043466724030 50677037 204 17831029279164568300 5252454 2 18201450159636248985 53794403 172 18122634847176060149 550186 7 17983032320718160470 5895379 119 18267300018793808156 6371009 1 18266156444310364047 6608658 132 17982446306500416911 > 571.95 11.94 6.45 1.86 3.42 0.29 0.06 -12.26 0.34 -4.03 1.19 1.35 -0.81 -3.08 > 1166.899 > 333.7 > 2 5 10 $$$$