46903301 -OEChem-05062418303D 89 94 0 1 0 0 0 0 0999 V2000 1.6759 -1.3189 -0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 1.1727 -1.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 -2.6219 -1.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2693 -0.9440 0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 -0.4418 0.4578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -3.3895 -0.2403 N 0 0 2 0 0 0 0 0 0 0 0 0 2.8595 1.9996 1.7169 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 -2.4665 1.0904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5336 -2.2349 0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5974 -1.1351 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 -3.5349 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 -1.1259 -0.0533 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8457 -3.3975 2.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 1.5197 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 0.7627 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 1.9844 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 -0.6266 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 1.7052 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9655 2.7312 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 0.4752 -1.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 2.7191 1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 -1.5300 -1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7461 -0.2332 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 -3.4687 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 -4.4114 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 1.8860 2.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 2.6987 -2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2675 3.4165 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 0.2629 -3.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 3.3592 3.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -2.7963 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 2.4715 -3.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 4.0602 1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 1.2536 -4.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 4.0306 3.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6432 -1.4044 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 -3.5656 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 -0.7820 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9656 -2.9431 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -1.5513 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 0.1419 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9232 0.0857 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0684 1.2920 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0747 1.1795 -2.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2201 2.3858 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7231 2.3295 -1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 -2.9584 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 -1.7609 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 -0.5035 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -1.3106 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 -4.3969 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 -3.7545 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7003 -2.0227 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 -4.4176 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 -3.4723 2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 -3.0268 3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -0.1923 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 -1.3008 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 -0.7230 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 -1.8629 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7333 0.6537 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6549 -0.7917 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8465 0.1084 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -4.5106 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 -2.9787 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -5.4271 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -4.2678 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 -4.3390 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 2.8615 3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 1.6023 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 1.1470 3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 3.6537 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 3.4478 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 -0.6804 -3.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 3.3392 4.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 3.2430 -4.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 4.5883 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5353 1.0737 -5.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 4.5366 4.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 -2.8585 -2.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 -0.7933 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -4.6507 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 0.3028 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8668 -3.5475 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4334 -0.8054 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4569 1.3414 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 1.1342 -3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7250 3.2812 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8420 3.1808 -2.3245 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 80 1 0 0 0 0 4 40 1 0 0 0 0 4 41 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 47 1 0 0 0 0 9 11 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 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 57 1 0 0 0 0 17 58 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 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 31 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 32 1 0 0 0 0 27 72 1 0 0 0 0 28 33 1 0 0 0 0 28 73 1 0 0 0 0 29 34 1 0 0 0 0 29 74 1 0 0 0 0 30 35 1 0 0 0 0 30 75 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 76 1 0 0 0 0 33 35 2 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 36 38 1 0 0 0 0 36 81 1 0 0 0 0 37 39 2 0 0 0 0 37 82 1 0 0 0 0 38 40 2 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 39 84 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 85 1 0 0 0 0 43 45 2 0 0 0 0 43 86 1 0 0 0 0 44 46 2 0 0 0 0 44 87 1 0 0 0 0 45 46 1 0 0 0 0 45 88 1 0 0 0 0 46 89 1 0 0 0 0 M END > 46903301 > 1.2 > 1 16 20 14 48 50 99 44 45 83 59 32 98 35 13 66 63 80 4 70 7 100 18 39 95 56 49 58 75 19 22 61 55 65 102 60 21 69 33 91 53 71 52 72 54 40 94 28 36 96 47 86 90 78 64 89 62 103 92 73 5 77 81 8 23 30 38 97 9 76 26 15 82 101 68 104 34 79 87 31 29 37 51 12 17 42 85 10 2 74 6 3 46 41 84 24 27 57 93 43 105 88 25 67 11 > 60 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 -0.17 40 0.08 41 0.08 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.66 6 -0.81 7 0.05 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.4 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 0.28 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 6 41 42 43 44 45 46 rings > 46 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBB00500000001 > 155.3055 > 60.988 > 11513181 2 17697046837972643727 12128747 34 18338504318577957437 12156800 1 17552686553904452366 12422481 6 17894903032373737207 12728209 29 18339934818066365195 12758862 65 17203609276505904264 13512321 179 18338806594023137633 150020 26 18260829324013013923 15320295 40 17203324485877516979 15351339 4 18122334680813037577 20764821 26 18197520470946114913 21033648 29 18336254738766375371 46939830 39 17967822630120915052 6086070 43 18130219467225648851 > 908.24 15.14 6.02 3.51 21.62 1.58 -2.21 0.58 -1.73 0.91 2.96 -2.19 -3.69 2.26 > 1975.844 > 495 > 2 5 10 $$$$