71219384 -OEChem-03282421483D 58 61 0 1 0 0 0 0 0999 V2000 -1.2126 4.4178 -0.0519 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 -0.0017 1.5534 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 0.3576 0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3225 -1.4935 1.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -1.7338 -0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -4.4749 -1.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0914 2.0211 -0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -2.3100 -0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7561 0.4765 0.2406 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2925 -0.9585 0.1346 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7925 1.1233 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 2.4964 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4215 -1.8483 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 1.2389 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5622 0.2708 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1566 -3.6654 -0.2216 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8355 2.4436 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -3.1298 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -3.1534 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 1.3998 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -2.0215 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -0.9195 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 -0.8321 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8941 3.4681 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 1.3657 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 3.4364 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 2.3834 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 0.0542 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 0.1910 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1137 1.0824 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 1.1484 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 -0.9551 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 0.5367 -1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 1.2030 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 2.8202 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7924 3.2352 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0202 -2.7436 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 -1.4103 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6590 1.2612 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 2.2737 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 0.8010 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 -1.9476 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 -4.3046 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 -2.5716 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 -3.9906 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 -3.8494 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6181 -3.7007 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 -1.5025 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 -1.6116 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -2.4136 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -1.5128 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 4.2954 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 0.5508 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 -5.1033 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 2.3574 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 0.2525 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 1.9429 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0149 2.6557 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 10 1 0 0 0 0 4 51 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 16 1 0 0 0 0 6 54 1 0 0 0 0 7 30 1 0 0 0 0 7 58 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 24 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 31 57 1 0 0 0 0 M END > 71219384 > 1.4 > 3 14 69 28 57 62 42 37 68 26 81 33 2 30 85 61 50 17 79 16 91 53 11 36 72 54 55 40 29 45 9 41 47 77 25 82 46 90 1 88 76 89 66 34 60 35 84 7 70 12 75 21 24 73 10 22 63 87 38 51 80 49 56 71 15 58 39 67 83 59 44 19 18 5 65 32 13 78 6 31 86 4 27 20 23 8 43 52 64 74 48 > 37 1 -0.19 10 0.28 12 0.14 13 0.27 15 0.28 16 0.28 17 -0.14 18 0.27 2 -0.19 20 0.08 21 0.14 22 -0.14 23 0.08 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 0.19 29 -0.15 3 -0.36 30 0.08 31 -0.15 4 -0.68 48 0.36 5 -0.36 51 0.4 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 57 0.15 58 0.45 6 -0.68 7 -0.53 8 -0.9 9 0.28 > 7.6 > 13 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 6 17 20 24 25 26 27 rings 6 22 23 28 29 30 31 rings 6 3 9 11 12 17 20 rings 6 5 15 19 21 22 23 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 043EB8B800000003 > 84.1782 > 66.045 > 10675989 125 17977648832341991845 11112241 14 17344604132386684888 11513181 2 17555442930407289423 12422481 6 18125996062358218026 12553582 1 18412263960678716868 12633257 1 18336264660093343151 12788726 201 18272661103872760232 12838863 1 18194092180215424175 13122387 1 17474387972373274198 13140716 1 18410004468668223362 13402501 40 18409729517430122671 14114211 80 18126875851864500183 14117953 113 18266457612128865206 14178342 30 17693923499184462432 14251757 5 18336559312330632572 14725015 67 18191856838768509019 151778 21 18336556022105959365 15403338 16 17098317728164099451 17093844 170 18339636746703104400 17921350 177 17823112597795794438 19930381 70 18411140191202162543 20764821 26 18410574006784868399 20775438 99 16832298943430331695 22113638 7 18412256268249488246 238 59 17979607337486405799 238918 7 18127676155049566754 27425 322 16660368116615663725 3027735 51 18125438614163073737 3298306 158 18336541634413618421 338550 245 18122068598081392780 350125 39 18267025149229125715 5081480 168 17699606655903626734 508706 21 18333729143609983639 > 589.09 8.67 5.42 1.38 0.18 1.06 0.02 -1.37 1.23 0.3 -0.82 0.16 0.09 0.37 > 1274.751 > 323.4 > 2 5 10 $$$$