44495161 -OEChem-04242421413D 81 85 0 1 0 0 0 0 0999 V2000 0.5391 0.7494 -1.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5918 4.3564 -2.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 6.1144 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9201 -1.6654 -6.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 3.4824 -1.0905 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 -0.8676 0.6017 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2995 -0.9414 -4.1544 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 -5.9757 -3.8979 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 1.3062 -0.4154 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7166 0.2663 -1.4019 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4766 2.6955 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 -1.0721 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 4.2740 0.1035 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6630 0.8449 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 3.5772 -2.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 1.2873 -3.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 2.6740 -3.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 5.7660 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 -2.0586 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 3.8636 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 -0.5299 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 0.4506 -4.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 3.2281 -4.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 -1.7285 2.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 1.0059 -5.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 2.3912 -5.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -2.3381 3.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 -0.8125 3.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9291 -2.0316 5.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9187 -0.5060 4.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 -1.1155 5.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -1.8883 -5.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -0.7983 7.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -3.3076 -4.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -1.5437 7.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 0.2527 7.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 -4.2815 -4.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 -3.6663 -3.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 -1.2380 9.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 0.5585 8.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 -0.1870 9.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 -5.5892 -4.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 -5.0016 -3.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 1.4517 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 0.0829 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 3.2910 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 2.5894 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 -1.7049 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.6100 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 4.0630 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 -0.1215 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 1.5667 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3996 0.7542 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 6.3443 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7837 6.0846 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -2.5019 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -2.8454 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2379 4.1300 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 2.7835 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 4.3581 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 -0.4455 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 -1.2792 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 0.4480 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 4.3038 -4.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 0.4009 -6.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 2.8193 -6.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 -1.2716 -3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 7.0726 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 -3.0526 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 -0.3324 2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -2.5156 5.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 0.2093 5.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 -2.3664 7.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 0.8439 6.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 -4.0436 -5.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 -2.9590 -3.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 -1.8184 9.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 1.3768 9.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 0.0511 10.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 -6.3860 -4.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 -5.3345 -2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 68 1 0 0 0 0 4 32 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 7 67 1 0 0 0 0 8 42 2 0 0 0 0 8 43 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 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 64 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 65 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 30 2 0 0 0 0 28 70 1 0 0 0 0 29 31 2 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 73 1 0 0 0 0 36 40 2 0 0 0 0 36 74 1 0 0 0 0 37 42 1 0 0 0 0 37 75 1 0 0 0 0 38 43 2 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 44495161 > 1.2 > 2 9 33 49 51 24 10 29 45 31 22 5 28 8 21 18 36 6 50 47 48 11 41 12 37 25 19 14 17 35 1 39 20 23 42 30 15 16 4 13 27 38 7 26 46 34 43 3 44 40 32 > 56 1 -0.36 10 0.28 11 0.3 12 0.27 13 0.3 15 0.54 16 0.08 17 0.09 18 0.28 19 0.41 2 -0.57 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 32 0.54 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.16 43 0.16 5 -0.66 6 -0.81 64 0.15 65 0.15 66 0.15 67 0.37 68 0.4 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 6 16 17 22 23 25 26 rings 6 24 27 28 29 30 31 rings 6 33 35 36 39 40 41 rings 6 8 34 37 38 42 43 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6F13900000002 > 159.4659 > 60.899 > 10290309 65 15175204803767883700 10462674 296 14588888377580386410 10940486 97 15670316105357917796 11049842 53 13666775945874145695 14068700 675 15738999319605980746 14856354 85 15457517763269235754 15444296 121 15672849444362014606 15876981 60 15812183861891685640 16989713 51 15242755779249876738 17686467 74 15454984526911747545 18393751 57 15897481714500802221 18608769 82 15673412381456648171 19611394 137 15745472204704175035 22899556 105 16095922866088003434 22956985 138 15519452243664650854 3552219 110 16108870792478846051 4073 2 15818374133330722218 44802255 64 14295030288531584886 5265222 85 15533521413875213956 6673363 416 16102107588882098712 > 841.52 21.56 8.5 1.36 60.82 1.54 0.36 -15.01 -0.91 -17.5 -0.65 0.05 0.31 0.36 > 1820.955 > 456.4 > 2 5 10 $$$$