61402 -OEChem-09042107293D 31 31 0 0 0 0 0 0 0999 V2000 0.3803 -0.4238 -0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5184 -1.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 -0.3587 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 0.8418 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 -0.2850 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -0.8229 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 -0.8463 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 -1.3067 1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2428 1.4535 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 1.7095 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 -1.0464 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 0.9696 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -0.5466 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6331 1.4693 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 0.7112 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -1.9179 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -0.4374 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 -2.3426 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -1.0841 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 -1.2613 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 0.8906 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 1.5125 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9416 2.4662 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 2.6742 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 1.2821 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 1.8956 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 -2.0264 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 1.5695 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -1.1365 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 2.4490 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2751 1.1005 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 61402 > 0.6 > 1 22 5 11 15 10 4 26 21 14 24 29 30 7 23 33 9 3 12 8 18 32 2 6 17 20 19 16 31 25 27 28 13 > 20 1 -0.43 10 0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.57 27 0.15 28 0.15 29 0.15 3 -0.12 30 0.15 31 0.15 4 -0.28 5 -0.14 6 0.42 7 0.71 8 0.14 9 0.14 > 4 > 4 1 2 acceptor 1 8 hydrophobe 3 4 9 10 hydrophobe 6 5 11 12 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000EFDA00000001 > 35.0118 > 20.298 > 10366900 7 17458631167409096152 10498660 4 17203607116121231025 11543360 7 12319444515649715219 12251169 10 18040433312756017062 12363563 72 12612748012603112262 13533116 47 17822004251816397467 13705890 14 9655574123768960546 14123260 362 16630528444742333929 14289901 80 18041279954015829081 14341114 328 18041283269646516704 15239191 94 12324248243386531113 15342168 16 17775290465117434361 18186145 218 18334861575866274855 19050596 39 17894912970321145137 19862831 5 14692575420121971923 200 152 13334733557423333505 20233049 118 18131347536033187976 20361792 2 13479135691979788479 21065199 12 18113334189421012505 21501925 9 13767924654318780718 22169311 14 17968373442454123915 2255824 54 12901847007505045606 22646028 28 12468630625514667368 231179 274 18060702805735870632 23402655 69 13110976330920986602 23403322 49 10665219350370964329 23559900 14 18190474778543751631 251288 83 16009030639587556116 27216 239 18341893021978064281 3082319 5 12247680478294539193 42 15 17386005031322861331 4921388 177 13758066442012979941 5374978 207 17748832925418647061 6049 1 18266754492873698311 7097593 13 18040985229202543578 90316 7 17095527236830989109 9882013 296 18334580195647727087 > 296.95 9.07 1.71 1.32 2 0.32 0.04 2.81 -3.5 -0.76 0.02 -0.68 -0.26 0.25 > 604.583 > 173.9 > 2 5 10 $$$$