56688643 -OEChem-04192410373D 51 54 0 0 0 0 0 0 0999 V2000 3.9280 -2.2012 0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 -4.3920 0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 1.8315 -0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 4.2817 -0.2449 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 0.8887 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 -1.5012 0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 2.8517 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 2.3196 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0053 3.7160 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 3.2001 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 0.6898 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 5.1480 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 -0.5656 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 -1.6641 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 -0.7479 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0098 -0.2340 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 -2.9370 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 -2.0310 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 -3.1265 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 -0.0674 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 1.0841 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2433 -1.0579 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4055 1.2451 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6286 -0.8969 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.0236 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2096 0.2548 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 -5.0648 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 2.3758 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 3.4769 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 2.8870 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 1.4817 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 3.1134 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 4.5218 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 3.6205 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 2.5814 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7023 5.5986 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3862 4.6066 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 5.9757 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 0.1332 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -3.8067 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 1.8698 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8207 -1.9622 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 2.1406 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2548 -1.6669 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7777 -1.3466 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 -0.3851 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 -0.4828 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2881 0.3803 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 -6.0565 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 -4.5170 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 -5.1839 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 56688643 > 0.8 > 1 5 6 7 3 2 4 > 32 1 -0.36 10 0.27 11 0.41 12 0.27 14 0.31 15 -0.15 16 0.62 17 -0.15 18 0.08 19 0.08 2 -0.36 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 0.28 3 -0.84 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.62 6 -0.62 7 0.37 8 0.37 9 0.27 > 5.2 > 9 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 11 cation 3 5 6 16 cation 6 13 14 15 17 18 19 rings 6 20 21 22 23 24 26 rings 6 3 4 7 8 9 10 rings 6 5 6 11 13 14 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0361000300000001 > 114.3244 > 45.852 > 10411042 1 18050005489342490331 1100329 8 18410855512142789466 11045515 52 18046065952080258525 11578080 2 13486246169146501540 11582403 64 16555354993539128112 11763715 3 17834422036944775558 12107183 9 18054516803580158753 12788726 201 17324365104153453403 13004483 165 17905602203555329003 13140716 1 18336547243356291203 13540713 5 18202565073829137577 13590594 115 18265339391676944929 13690498 29 17550116861681302286 138480 1 18338516335358232113 13955234 65 18408892841079734123 140371 6 18339648841009295779 14347332 77 17834117442513142294 14790565 3 18266461090799329304 14849402 71 18337116747303660201 14955137 171 18411142398446133058 15042514 8 17619348702160455723 15081414 286 18339082562503789899 15230672 131 17975134551115634820 15439362 3 18336825402444656501 15664445 248 18270694077812781918 15927050 60 17979638163115125918 16087824 20 17329431649888332689 167882 2 18336547234571340032 17913733 40 18121520191393021465 17980427 26 18341323508871802581 1813 80 18126855897773633823 18393751 57 18127101201126881706 18681886 176 18343294864448478811 18785283 64 18261956340110213017 20554085 129 17841700004962154177 20642791 178 18189902087931283772 20642791 268 18272374118325804321 20739085 24 17981624675299133139 21033648 144 17969773267270286133 21049683 271 18188220839693830740 21120745 212 17691427221410873478 21133410 127 18040991874029745677 2255824 54 18411418427615055583 23366157 5 18333726923280105427 23559900 14 18340476799767940411 24771293 8 18272076211236567160 24771750 20 18263092165522862604 283562 15 17613442142628739730 3091708 16 9360113350267530449 3380486 145 17904215732014322640 350125 39 18408604747511603397 4409770 3 17109594173716540581 469060 322 18195532489582761744 5104073 3 18337399322798833961 5265222 85 17326066538801333028 57124632 79 18338790238550641433 59755656 520 17978504561557247949 6058803 2 18201718445470084375 6443956 14 18338797805982037641 6700243 42 17051638963146018350 67856867 119 18412541037998949101 7164475 11 17905612095065815830 7399639 24 17912346655668644114 77188 2 18194402182295485709 84936 182 18270684289418978601 9981440 41 18048595125467102665 > 523.98 10 6.81 0.91 17.09 0.59 0.11 1.54 0.46 -12.62 0.51 -0.26 0.44 -0.71 > 1141.369 > 284.8 > 2 5 10 $$$$