60190260 -OEChem-04192413023D 79 83 0 1 0 0 0 0 0999 V2000 0.2444 -1.4441 -0.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 -0.1633 -1.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5595 -1.7336 1.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1212 1.8290 0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 -1.4294 0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -2.5671 -0.2921 N 0 0 2 0 0 0 0 0 0 0 0 0 2.4052 1.4955 1.4811 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -2.7586 1.2461 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2676 -2.1277 0.4741 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9947 -1.7006 1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -3.1815 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 -2.5340 0.2186 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4532 -3.4619 2.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 0.9056 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 -0.2418 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 1.6759 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 -0.4167 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 1.3848 -1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 2.7328 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 0.3938 -2.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 2.5903 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -2.1239 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 -2.9927 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 -2.2596 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 -3.4390 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 1.1082 2.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 2.1183 -2.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 3.7981 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 0.1432 -3.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 3.4603 2.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 -1.1709 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 4.6756 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 1.8612 -4.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 0.8721 -4.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 4.5074 2.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 0.1592 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6677 -1.4929 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8480 1.1674 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6109 -0.4848 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2010 0.8453 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 -3.5214 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.3878 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 -0.7955 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5775 -2.0306 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.9828 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -3.6557 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 -3.3626 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 -4.3458 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -3.8137 3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1312 -2.7839 3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 0.2426 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 -0.8423 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9887 -2.9779 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6474 -1.3018 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 -2.3305 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 -3.1041 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -3.9718 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 -1.9092 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 -3.1592 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -4.3953 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 -2.9572 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 -3.6507 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 0.5572 3.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 0.5082 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 2.0119 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 2.8891 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 3.9422 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 -0.6238 -3.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8578 3.3355 3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 5.4969 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 2.4295 -5.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 5.1998 3.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 0.6678 -5.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 -1.5014 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8594 0.4283 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0009 -2.5250 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 2.2021 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6619 -0.7487 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0057 1.4275 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 74 1 0 0 0 0 4 40 1 0 0 0 0 4 79 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 66 1 0 0 0 0 28 32 1 0 0 0 0 28 67 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 73 1 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 M END > 60190260 > 1 > 1 24 25 17 19 7 21 2 11 9 4 15 26 27 16 13 8 23 5 22 6 20 14 18 3 10 12 > 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.53 40 0.08 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 79 0.45 9 0.28 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 03966E3400000001 > 125.6874 > 55.911 > 10439779 11 18124864909843580874 11456790 92 18338813217458911297 11582403 64 16624058046356643296 12156800 1 17552953666067510956 12788726 201 18268167391639192210 131258 38 18335127735079772763 14068700 675 18262525779790912488 150020 26 18188505665203968067 15131766 46 16197864091680360394 15219462 58 17836085950177277343 17921350 177 17773610505607429901 17974551 9 18265895950391715547 17980427 26 17697018603216219204 21860390 5 18059015119474185728 21987440 362 17830177166237480564 22121540 332 17414694502490832914 513532 50 17774736328004290701 550186 7 16108971045057829725 550186 83 16370992006276518285 57527306 92 17703495602301772008 59444896 2 17755907114501920692 5951187 136 17917724500273272937 6086070 43 18130509746821974271 9896288 288 17553198810147856496 > 784.76 10.62 5.65 3.62 19.24 2.69 4.48 -4.54 -3.6 -1.87 -3.48 -3.13 2.56 -0.4 > 1696.8 > 430.9 > 2 5 10 $$$$