3569593 -OEChem-05231312423D 51 55 0 1 0 0 0 0 0999 V2000 -5.5911 -3.4872 -0.1942 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 1.1512 -2.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -1.4284 1.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -2.2311 -1.1099 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 2.8526 -0.3257 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3631 3.3298 0.5661 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 4.9977 -0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 0.7041 0.7591 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3727 1.3888 -0.5225 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8798 -0.7815 -1.0097 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6573 -0.1292 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 0.2321 1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 0.7709 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -0.5320 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 -0.4410 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -0.4298 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -2.9742 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 -1.4411 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 -2.8713 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 0.8865 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 -1.2882 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0078 -0.5962 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 -1.1152 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9025 3.8339 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 1.2032 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 0.2022 1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 -2.3227 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 -1.6308 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 4.6410 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7213 -2.4942 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 1.4630 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 1.3124 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.4204 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 -0.4062 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 1.0888 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -2.3912 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 -2.6003 -2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 -4.0275 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -3.3401 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 -3.4180 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7418 1.6914 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 -1.1966 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 0.0673 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 -1.8881 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 1.7674 -2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 3.6660 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 2.2328 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.4481 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 -2.9958 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7677 -1.7648 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 5.3591 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 45 1 0 0 0 0 3 14 2 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 29 2 0 0 0 0 7 24 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 21 27 1 0 0 0 0 21 42 1 0 0 0 0 22 28 2 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 3569593 > 0.8 > 4 5 24 11 39 64 57 33 29 61 65 53 50 51 20 31 16 52 62 45 43 38 18 7 27 67 17 25 28 40 59 60 46 44 3 13 66 55 34 41 32 1 49 58 26 63 19 14 35 36 56 23 42 9 22 48 37 54 6 15 47 30 8 12 21 10 2 > 42 1 -0.19 10 0.55 11 -0.12 12 0.06 13 -0.06 14 0.49 15 -0.14 16 -0.14 17 0.27 18 -0.14 19 0.14 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.04 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.37 3 -0.57 30 0.19 36 0.36 4 -0.9 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 0.31 50 0.15 51 0.15 6 -0.71 7 -0.57 8 0.14 9 0.39 > 4.4 > 11 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 3 5 7 24 cation 3 6 7 29 cation 5 5 6 7 24 29 rings 6 15 18 20 23 25 26 rings 6 16 21 22 27 28 30 rings 6 4 10 15 17 18 19 rings 6 8 9 11 12 13 14 rings > 30 > 0 > 3 > 0 > 0 > 0 > 1 > 8 > 003677B900000004 > 64.0494 > 58.61 > 10169797 241 17324952715830882427 10369192 42 16916786349122380440 11115154 58 18335127714685740791 11578080 2 18128545864093364064 11763715 3 18264513756911650284 1200032 147 13264332824730800031 12107698 1 18260541243698459824 12160290 23 17753070318483229229 12293681 4 17621037565322528424 12403259 226 18341613685889805368 12788726 201 18261127256776680758 13004483 165 18412260619278361631 13134695 92 18118125998760868341 13544653 18 18335142024530547991 13583140 156 17987788593566537118 1361 2 17980196714626858640 13690498 29 18126026891866077502 13692114 37 17905336126606716545 14178342 30 18044098956090689420 14341114 328 17418380228718293978 14787075 74 18115590490513644824 15439362 3 17760080014785945881 17349148 13 16588028983107963330 17492 89 18339077082558504722 17980427 23 17632585989478743577 1813 80 18339935908365708903 18393751 57 17982996045972887576 19930381 70 18267578186308539192 20600515 1 17987817236814756305 21304303 282 17611150829337256733 23419403 2 17826488231658756461 23557571 272 18334293132628440152 23558518 356 18189060793884565512 23559900 14 17843689863642621686 283562 15 18186796959240123578 3380486 145 18410866451604054985 3886686 26 17470701348767537810 463206 1 18189341336738056299 469060 322 17914023612278415486 5309563 4 18339357577891891992 6004065 56 18266455602348550923 6913067 236 18200860855579207386 7164475 11 18335710407717689404 7399639 24 18343011208229183856 9709674 26 18125998257281697556 > 578.45 10.25 5.12 1.47 2.88 6.35 -0.12 -9.34 2.93 -4.48 -1.34 0.06 -0.1 1.2 > 1280.497 > 309.2 > 2 5 10 $$$$