16758865 -OEChem-04232411483D 67 71 0 1 0 0 0 0 0999 V2000 -2.2306 -0.2562 1.8666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3109 2.6914 -1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 -2.8307 0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 -2.6033 -0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 2.2473 -2.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 -1.8961 2.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7617 -2.1294 -3.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 -1.4706 -1.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 -0.8365 -0.3569 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 1.2181 -1.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 0.1026 -0.4144 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5628 -0.9093 0.6451 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8490 0.8439 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 0.4510 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 1.1364 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 -1.4253 -0.4581 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3001 -1.6375 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 -0.7122 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 0.5561 -1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4233 2.0845 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 1.9720 -1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6971 -1.8449 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 -1.5278 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 2.6656 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 1.3339 -2.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -1.4720 -1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 2.9187 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 -0.5174 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -2.6303 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 -0.6111 3.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1088 -2.7239 2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 3.0205 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 3.0472 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 -1.7144 3.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0560 -3.5427 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 3.2550 2.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 3.2816 1.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.9198 -3.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 3.3855 2.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5118 -0.4221 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8545 0.6526 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 1.7195 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 -2.4472 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 2.8915 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0392 1.5746 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 3.1951 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 3.1871 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 0.4714 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 0.6847 -3.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 1.8428 -3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 2.0712 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 0.3406 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 -3.4246 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 0.1720 3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 -3.5834 2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 2.9241 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 2.9775 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3866 -1.7877 4.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 -4.0811 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 -4.2631 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9866 -3.0196 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 3.3350 3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9707 3.3840 2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 -3.3982 -4.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6419 -2.2837 -3.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 -3.6978 -2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 3.5670 3.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 48 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 17 2 0 0 0 0 4 22 1 0 0 0 0 4 35 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 26 1 0 0 0 0 7 38 1 0 0 0 0 8 26 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 34 2 0 0 0 0 30 54 1 0 0 0 0 31 34 1 0 0 0 0 31 55 1 0 0 0 0 32 36 1 0 0 0 0 32 56 1 0 0 0 0 33 37 2 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 39 2 0 0 0 0 36 62 1 0 0 0 0 37 39 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > 16758865 > 1 > 1 18 6 14 11 17 5 21 16 15 4 2 7 20 22 23 3 9 19 13 12 10 8 > 49 1 -0.68 10 -0.57 11 0.14 12 0.4 13 -0.12 14 0.21 16 0.58 17 0.57 18 -0.12 19 -0.04 2 -0.43 20 0.28 21 0.71 22 0.66 23 -0.14 24 0.51 25 0.14 26 0.71 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 0.28 39 -0.15 4 -0.43 48 0.4 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 62 0.15 63 0.15 67 0.15 7 -0.43 8 -0.57 9 -0.47 > 8.2 > 12 1 1 acceptor 1 1 donor 1 10 cation 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 6 2 11 13 15 20 21 rings 6 23 28 29 30 31 34 rings 6 27 32 33 36 37 39 rings 6 9 10 14 16 18 19 rings 6 9 11 12 13 14 17 rings > 39 > 1 > 2 > 0 > 0 > 0 > 1 > 1 > 00FFB85100000001 > 131.7141 > 60.959 > 10165383 225 17481446179620157165 11007060 377 17098659780388279030 11578080 2 18410294739796290249 12156800 1 16516545450478476336 12788726 201 17765723420838395908 13140716 1 18186793674328652603 15064986 96 17916283065929505490 17974551 9 17971442209556375585 20600515 1 18122045525775177736 22223350 30 18115853115232315193 23559900 14 17989219161253091315 35225 105 16453710263040821698 469060 322 16449035333163377980 513532 50 18122061168151947983 70251023 43 18265071278401650391 > 745.69 7.5 5.03 3.82 7.37 1.72 0.43 -4.61 -0.03 -1.29 -1.25 -4.41 -0.7 3.39 > 1638.972 > 396.2 > 2 5 10 $$$$