11315474 -OEChem-09272321093D 53 56 0 0 0 0 0 0 0999 V2000 1.1770 1.5846 -1.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5355 1.9947 -0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 1.6418 0.3812 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 -0.0330 0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 1.7371 0.4611 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 -4.9549 -0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9808 -0.1129 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4567 -0.9178 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2288 -1.1491 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6746 -1.7132 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5254 -1.8665 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 0.3557 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8531 1.0696 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 0.4521 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9848 0.6885 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 0.8807 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 1.1171 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 1.2131 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 1.7988 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 2.2487 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 1.3566 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 3.6010 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 -1.0240 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 -2.4030 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 4.0315 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 3.0682 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -3.0321 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -3.0307 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -4.3019 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -4.3004 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 -0.2919 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 -1.6262 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 -1.8899 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3054 -0.7064 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5991 -1.1715 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7316 -2.6834 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4961 -2.9187 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3800 -1.4060 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 0.2146 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5684 0.6381 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 0.9319 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 1.3759 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 1.8614 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 -0.9126 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7473 -0.9084 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -0.2934 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 4.3300 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 5.0876 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 3.3518 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 -2.5605 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -2.5577 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -4.8442 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 -4.8417 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 13 3 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 43 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 4 46 1 0 0 0 0 5 21 1 0 0 0 0 5 26 2 0 0 0 0 6 29 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 11315474 > 1 > 1 23 40 18 48 9 54 46 7 60 39 58 6 47 22 34 2 11 44 32 56 49 17 52 28 29 50 42 33 61 36 8 12 16 5 27 14 10 20 41 30 57 19 35 15 26 4 43 31 37 24 38 53 45 59 21 55 51 13 25 3 > 39 1 -0.57 12 -0.14 13 0.36 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 0.54 2 -0.56 20 0.09 21 0.41 22 -0.15 23 0.51 24 -0.14 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 0.16 3 -0.55 30 0.16 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.37 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 0.34 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 1 6 acceptor 5 7 8 9 10 11 rings 6 12 14 15 16 17 18 rings 6 5 20 21 22 25 26 rings 6 6 24 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 00ACA91200000001 > 102.1569 > 55.823 > 10928967 22 17688888436009606042 11421498 54 17989210339659278560 114674 6 18259988141751646218 11719270 70 18338793528906975520 12107183 9 17910966746705245553 13533116 47 18341897415381623969 1361 2 18337954592485754562 13692114 37 18126840728576508354 13785724 45 17983302525668887958 14863182 85 18335143133270524684 15183329 4 16081358696427873753 15250474 111 18200299048235001175 15400415 2 18266739275662909808 15419008 42 17970321790212587909 15475509 35 18130219471652706363 15483637 11 17832707151172533346 15927050 60 18269556220242714158 16067689 134 17619071629921590081 16993438 75 17686057605900637898 17138139 8 17412158225734431998 17492 89 18341614755036130840 17859628 70 18411420596831866574 18365409 1 17906739459856667788 19315092 285 18201720622337996248 19319366 153 18200589340842542220 19427546 62 18049160261849611880 20028762 73 18343017818458301662 20511986 3 17917137407433279781 21197605 99 18264772240934408050 21285901 2 17530958094699226812 21703447 108 18342175544758672240 23559900 14 18337105649671955379 23569914 152 17614805593793886935 23845131 108 17908698785283111464 25222932 49 17916018152098709815 404807 14 17834118537671286851 4073 2 18261678176938370713 4144715 1 18260836973545395225 4403749 210 17688027926748600080 4874694 18 18337377332133877877 50009960 94 17969480650801159738 5309563 4 18194683666590475430 613672 6 17762031282673569790 77296 10 18410576150438045225 7970288 3 17979356352630930006 86090 222 17604449443109393499 > 586.61 16.75 5.96 1.26 24.29 5.57 -0.02 1.94 0.54 -13.11 -0.19 0.44 0.4 0.44 > 1276.983 > 315.9 > 2 5 10 $$$$