869123 -OEChem-03282414053D 30 31 0 0 0 0 0 0 0999 V2000 -3.5150 1.3783 2.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 -1.1998 -1.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8941 -0.6722 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 2.2762 -1.5508 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8563 2.1098 -0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6881 0.3475 0.3929 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 -0.9234 -1.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9627 1.6580 -0.7500 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6291 -0.3422 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 0.1172 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 0.3971 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 0.1456 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 0.3768 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 -1.5696 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -0.1224 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 0.6826 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 -0.7251 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 -0.1009 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3017 -2.0675 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 -1.3332 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8063 -0.4328 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 0.7495 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 0.9903 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 -2.1534 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 -0.7337 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2660 0.4390 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -3.0269 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5551 0.7132 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 -1.4948 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -1.7214 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 30 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 869123 > 0.6 > 1 4 3 2 > 30 1 -0.57 10 0.03 11 0.13 12 -0.18 13 -0.15 14 -0.15 15 -0.15 16 0.62 17 0.62 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.69 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.37 29 0.37 3 -0.57 30 0.15 4 -0.52 5 -0.52 6 -0.49 7 -0.49 8 0.91 9 0.03 > 3.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 donor 6 6 7 10 16 17 21 rings 6 9 11 14 18 19 20 rings > 21 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 000D430300000001 > 78.7339 > 50.869 > 10366900 7 16733260171148430513 10498660 4 14201396062581822766 11471102 20 18040158414054666688 11578080 2 18127384831718537576 11796584 16 16701189560503298734 12236239 1 18343584027368539850 12616971 3 18341059544835297401 12670546 56 18343299266800168880 12730499 353 17167583790980234106 12969540 114 16443331101414829963 13675066 3 14620791591731543769 13760787 5 18408327683244175161 13862211 1 17274809303952550263 14294032 229 17630340649423161697 14386348 63 16226051080420053450 16752209 62 17561083613841232903 17349148 13 17846777408103883935 17818456 19 17770792212508349576 1813 80 18265900159992415614 18186145 218 17603587443336161184 20612939 158 18260269668120095668 20645477 70 18040715874686618234 21033648 29 16443347593582584621 21033650 10 17344940484302941520 21065201 7 16486703480132984913 21781051 124 17916870252827236831 221357 26 17822283557217146316 22289505 5 17458339719950750156 22646028 1 18201997711704808211 23402539 116 17131824344820297289 23557571 272 15913332389889633369 23559900 14 17967534596791965952 23598291 2 18412832365013536408 29717793 49 18343019977945734341 3004659 81 18273494563824569446 3060560 45 18114181930704655002 312423 11 18341337750940878105 34797466 226 15502956146001222363 474 4 18115873082393121868 5104073 3 17131828794005905819 5281201 14 17821725005589609436 559249 180 17917427554143944823 573450 72 17846217730831081273 59682541 52 17969201413929301191 633830 44 17894349960480931041 7471813 234 18412826859419662872 9971528 1 18410007724580182632 9981440 41 17405412790559987512 > 387.88 12.41 1.77 1.47 5.67 0.56 -0.14 -2.59 2.7 -2.34 0.32 1.03 0.2 -2.35 > 839.505 > 208.5 > 2 5 10 $$$$