135533054 -OEChem-09272321133D 38 40 0 0 0 0 0 0 0999 V2000 2.8988 3.0680 -0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 2.4052 0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6896 -2.2737 -0.5654 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8060 0.1557 0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 0.2762 -0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 0.5849 0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -0.9020 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 0.0337 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 0.8478 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -0.4788 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 1.3650 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 1.7679 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3111 -2.2333 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2600 -0.3895 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 -2.6363 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6127 -1.7161 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 1.2493 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 -0.2551 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 -1.3402 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 0.9639 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 -1.2065 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 -0.3962 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 0.0125 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6288 1.0977 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 -1.2051 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3091 2.0906 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -2.9701 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0370 0.3123 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9156 -3.6689 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 -2.0305 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -0.6586 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 -2.2910 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 1.8259 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 3.5558 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -1.3896 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0523 2.0530 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1292 -3.0302 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0105 1.0651 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 34 1 0 0 0 0 2 17 2 0 0 0 0 3 21 1 0 0 0 0 3 37 1 0 0 0 0 4 23 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 31 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 24 36 1 0 0 0 0 M END > 135533054 > 0.8 > 1 11 15 10 14 16 8 6 3 12 2 9 4 7 5 13 > 36 1 -0.53 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.54 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 0.3 23 0.08 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.37 32 0.15 33 0.15 34 0.45 35 0.06 36 0.15 37 0.45 38 0.45 4 -0.53 5 -0.37 6 -0.51 9 0.09 > 4 > 9 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 6 18 19 20 21 23 24 rings 6 7 8 13 14 15 16 rings 6 7 8 9 10 11 12 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > -1 > 081411FE00000001 > 70.3656 > 45.708 > 10299344 5 18411140229719549239 10411042 1 18192430776361310738 10595046 47 18339926025651475845 10670039 82 15068614942494052470 11524674 6 16702300166184757063 11719270 70 17846781788833863543 12107183 9 18196659497449105321 12166972 35 18412546526292459689 12236239 1 18272653458582384417 12516196 113 18343580733350312928 12592606 108 18342453747360414143 12623949 98 17559964213001028142 13073987 5 18343301504831687985 13533116 47 18411419535727336528 1361 2 18409449155214582002 13668630 136 18131357401277485862 13685833 64 18409730646932636090 14251764 18 18272371970936919653 14347332 77 18335135349930025405 15183329 4 18408322172890844067 15250474 111 18200582730740778887 15419008 42 17770500837806043357 17492 89 17977100164098919162 17844677 252 18409172103906161613 17857418 61 18413671305196396435 1979834 28 17275107193766830286 20028762 73 18342738473437931326 21130935 74 18272369784566853979 21267235 1 18340491071933663318 22061861 79 18186513306947206311 221357 26 18186800258060076980 22956985 138 17128476207349665246 23081809 10 18202002170608868061 23522609 53 18194433080296611660 23536379 177 18411700985044837817 23559900 14 18339917238475273833 23569943 247 17823693062663481163 28498 318 18409728427025134511 3004659 81 18334012787644859770 3411729 13 16485831692726165240 34797466 226 16370731451826998367 397830 11 14763481885868842535 4073 2 18041847340565277602 46194498 28 17313105276467257340 465052 167 18272934916875052910 5104073 3 18059860597177656249 559249 180 18343581829142038095 9965369 4 18343303648299521209 999808 66 18041572412063244747 > 460.47 21.36 2.55 0.69 21.98 0.19 0 -10.36 0.81 -2.77 0.07 -0.03 0 -1.34 > 1016.624 > 246.6 > 2 5 10 $$$$