60189867 -OEChem-05052412153D 66 71 0 1 0 0 0 0 0999 V2000 7.3624 2.0406 -1.6909 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2279 -1.8774 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 1.4155 -1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 -6.3382 -1.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 0.7907 0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 0.8678 0.4248 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.8049 -2.8099 0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 0.8687 0.7018 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 0.2292 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 0.3623 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 0.8508 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 1.1022 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 -1.2279 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 -0.5120 0.6141 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6311 -1.4866 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -2.4153 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1825 1.9010 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 -3.4010 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 -0.8040 2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 1.0560 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 -2.7769 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 -4.7256 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9553 3.1611 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -4.0983 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -5.0568 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 4.1588 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5814 3.3307 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 1.0471 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 5.3263 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 4.4980 -2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 5.4958 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 1.4636 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5376 0.8081 1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -7.2738 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 1.6412 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9204 0.9858 1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5367 1.4022 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 1.1435 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 -0.5584 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 0.2443 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 1.8763 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 2.1438 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 0.8850 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5092 -0.6640 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 -3.2873 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1935 2.1311 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 1.5557 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 0.0387 2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 -1.0683 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -2.0494 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 -5.4236 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9987 0.5681 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 -4.3712 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5872 -2.0573 2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 4.0591 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2335 2.5603 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 6.1060 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8585 4.6300 -2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 6.4052 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 1.6694 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 0.4834 2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 -8.2396 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 -7.0054 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 -7.4128 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5176 0.7999 2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6134 1.5405 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 19 1 0 0 0 0 2 54 1 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 8 20 1 0 0 0 0 8 28 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 26 29 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 35 1 0 0 0 0 32 60 1 0 0 0 0 33 36 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 60189867 > 1 > 2 66 107 21 41 75 95 81 100 67 34 78 92 62 110 89 102 20 103 57 38 72 15 112 25 32 50 98 111 58 6 93 73 86 19 29 109 54 94 97 90 26 52 68 76 115 48 33 22 96 53 31 17 108 16 116 30 23 63 61 84 7 4 18 60 27 77 44 71 114 51 69 3 87 13 105 101 56 74 70 83 39 79 59 91 14 64 80 11 65 85 43 36 46 24 55 99 8 12 45 5 113 40 104 37 42 49 10 35 47 1 9 88 28 82 106 > 51 1 -0.19 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 17 0.41 18 -0.15 19 0.28 2 -0.68 20 0.69 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.12 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 35 0.19 36 -0.15 37 -0.15 4 -0.36 45 0.27 5 -0.51 50 0.15 51 0.15 52 0.37 53 0.15 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 65 0.15 66 0.15 7 0.03 8 -0.55 9 0.16 > 8.2 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 donor 4 5 9 10 11 rings 5 7 13 15 16 18 rings 6 16 18 21 22 24 25 rings 6 23 26 27 29 30 31 rings 6 28 32 33 35 36 37 rings 6 6 9 12 13 14 15 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966CAB00000002 > 110.9274 > 71.23 > 10290309 65 18341056198675777178 10319688 45 18194679504059926528 10675989 125 17834956369515493424 10864689 126 18196944262946063478 10940486 97 18263364853624927932 11049842 53 18045809830522434748 11377469 6 17459461329169738292 11763715 3 17685506742095502372 12422481 6 17896316918279842560 12988421 55 18272100348626236505 13540713 4 17901118425940826257 13757389 114 18337964509876594524 14202776 33 18186522137379465212 15064981 113 18411131416599795508 15230672 131 18410858721311930942 15324884 4 17392506311230986817 15326921 28 18339343189904899416 15400415 2 18341049615103316256 15439362 3 17833828274959672133 19246450 95 18265311951562797232 20771845 165 18191028893528165124 21987440 362 18191025604183869406 23522609 53 17168444675106740284 23559900 14 17547286706013216635 24771750 20 18196093244217264911 255183 313 18128273357435700667 3383291 50 17984709079956270450 4015057 19 16128083564115645512 4017518 198 18267582417262425390 4409770 3 18336820970639546921 44802255 64 18410580591270374316 5080951 261 17559942376558671438 5171179 24 17183616594595876797 5265222 85 18268720583358540232 6700243 42 17550710958921398012 9981440 41 18337389323577587009 > 716.64 14.36 9.88 1.6 29.35 14.47 -0.15 -22.55 -1.81 -8.65 6.29 -0.24 -0.59 3 > 1581.63 > 388.1 > 2 5 10 $$$$