44565048 -OEChem-04262416553D 56 60 0 0 0 0 0 0 0999 V2000 6.3822 -3.6909 0.1508 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6644 -0.8177 -0.1505 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 -1.2084 -0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 3.5145 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 0.6980 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7196 0.0237 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6705 -0.0256 -1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2445 -0.0922 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 -0.1401 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 0.7932 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1193 -0.9690 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 -0.3790 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 2.0457 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 -0.2464 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 0.9952 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 2.1631 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 0.7443 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6119 -1.7430 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 -0.6194 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 1.6851 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 -1.4169 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7532 2.6180 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.6658 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8324 -1.2776 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -2.3246 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 -2.0458 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3696 -3.0928 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 3.5028 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 2.5932 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2646 -2.9533 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5624 1.7192 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 0.6006 2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2940 -0.9794 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 -1.0330 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 0.5154 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6941 0.9089 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5454 -0.6190 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5047 -0.7110 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6424 0.8598 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4053 -1.5338 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6294 0.0012 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 -1.3631 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 2.9537 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 3.1480 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6506 -2.0522 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6067 -1.1405 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0245 -2.6521 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -2.2044 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 2.6637 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.9635 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 -0.5816 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 -2.4443 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 -1.9387 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 -3.7988 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 4.2490 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 2.6215 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 3 48 1 0 0 0 0 4 28 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 13 16 2 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 22 49 1 0 0 0 0 23 29 2 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 44565048 > 0.8 > 1 6 8 10 14 7 5 3 4 11 9 12 13 16 15 2 > 38 1 -0.19 10 -0.14 11 0.27 12 -0.15 13 -0.15 14 -0.15 16 -0.15 17 -0.05 19 -0.2 2 -0.81 20 0.05 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 0.16 3 0.03 30 0.19 4 -0.62 42 0.15 43 0.15 44 0.15 48 0.27 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 8 0.27 9 0.27 > 5.2 > 9 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 5 3 14 15 17 19 rings 6 10 12 13 14 15 16 rings 6 2 5 6 7 8 9 rings 6 21 24 25 26 27 30 rings 6 4 20 22 23 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A8023800000001 > 69.4719 > 45.765 > 10050765 1 18337671919330050613 10165383 225 18265617765988253316 10411042 1 18267022752922035722 11135609 99 18407760352229686479 11135926 11 18268696393464484596 11445158 3 18341040831636259966 11475781 23 16878484788591023621 11621639 148 18342447129417041914 11621639 336 17480573180631704718 11963148 33 18191582162789019811 12107183 9 17912938188523692089 12166972 35 18201997677851465898 12236239 1 17917435354764364377 12616971 3 18131061633055568743 12730499 353 18339646753576185204 13073987 5 18411703201723118881 13383668 362 18269258214480044554 13533116 47 18411699898101652785 1361 4 18265332988329306891 13782708 43 18040996207487137403 13835254 42 18335421262268057317 13955234 65 18341045298481647568 14114211 68 18191319362815409028 14565420 104 18056752354978980800 14955137 171 18198902505601287508 15064981 113 14201659967696957235 15081414 286 18334294301234851381 15082195 135 17677066740163404452 1577012 14 18060144263178498417 15927050 60 18197779019782920990 16112460 7 18341338863960179515 16991971 28 18271254807674624518 16993427 108 17971742278159511666 17844677 252 18335703802342987053 18335252 98 18189902084026784707 19377110 9 17918273164701198849 19841028 212 18408042936215029003 20028762 73 18343019956862223367 20771845 171 17895483634421316284 20771845 65 18130222663039903442 21049683 271 18335989692904917332 21267235 1 18410294671034290599 21344244 78 18131060499152749376 21781055 127 16271666523791013759 21792934 111 18270952472004625657 22149856 69 18187660111362069057 22311459 1 18265895941754938181 23081809 10 18060138752535068833 23522609 53 18050603718041398893 23559900 14 17894356570229727976 24771750 20 18335430118885396868 249057 25 17846504699572130385 249999 5 18411415151019427584 255183 451 18339649936668782246 3383291 50 18408321065122624443 3411729 13 18261670480652472824 34797466 226 17023186071882839773 350125 39 18337391539527523076 4073 2 18195530526582064705 44880568 143 17312813884812058549 5104073 3 18411422783039383801 513532 50 14129064720819653700 5385378 56 18341609369622311472 54039377 194 18341614767663116086 54076057 127 18341057414030358459 5912855 24 18127964424591005623 59755656 215 18335140921293905740 6004065 56 18337106770759387050 70251023 43 18337110055796698346 9831232 110 18270968921370933391 9962374 69 18411971473147617270 > 595.17 19.46 4.02 1.15 39 0.14 0.03 -11.55 -1.74 -10.82 -0.18 0.33 -0.05 0.43 > 1317.644 > 321.4 > 2 5 10 $$$$