60584129 -OEChem-03282411473D 54 56 0 0 0 0 0 0 0999 V2000 -1.3760 -1.3031 -2.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 1.3679 1.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 -0.4365 0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 0.3505 -0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 2.6968 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 3.9352 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 3.3549 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 4.7108 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9054 1.3937 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 0.0909 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 -0.4080 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1565 -0.9024 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -0.1022 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7712 -0.4623 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 -2.2652 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 -1.0756 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 -1.3850 2.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 -3.1879 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2922 -2.7478 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 -0.9059 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 0.1609 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 -1.8113 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 0.3223 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -1.6497 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 -0.5830 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 2.2473 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 -1.4054 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 2.6504 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 3.8570 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 4.2885 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3344 3.2275 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 3.1324 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 5.4505 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8797 5.1757 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 1.1660 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 1.4365 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 -0.2957 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1248 1.0165 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 0.9168 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 0.5960 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 -2.6241 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 -2.0808 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8207 -1.0422 2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6424 -4.2489 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7351 -3.4662 2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 0.8314 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -2.6474 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 -2.3907 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 3.0227 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 1.7346 2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 2.7587 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4695 -1.1354 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5455 -1.3776 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2551 -2.4081 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 60584129 > 1 > 2 70 44 33 38 60 39 20 69 65 49 13 53 40 12 72 47 46 42 17 8 14 41 64 27 52 29 18 28 62 43 67 58 66 30 35 16 32 22 21 7 5 26 63 51 37 19 6 68 71 31 48 9 50 23 59 56 45 54 15 25 73 57 55 61 11 1 3 34 10 36 24 4 > 33 1 -0.57 10 0.44 11 0.62 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.28 27 0.28 3 -0.36 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 9 0.3 > 9.8 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 4 5 6 7 8 rings 6 12 14 15 17 18 19 rings 6 20 21 22 23 24 25 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 039C70C100000002 > 99.6109 > 30.452 > 10074138 170 18264783069264119889 11545043 162 18336824208886125814 12166972 35 17458348576168000950 12422481 6 18130794485910760113 12596602 18 17676485068953720420 12788726 201 18188793711222029287 13073987 5 18335697184141502554 13540713 4 17913502241603077254 13583140 156 18200307710935792446 13782708 43 18408886209867234138 14068700 675 17895203237401930831 14844126 61 18334299743374542579 15775530 1 17625002451391454207 17349148 13 16877948251795331219 17844677 252 18409450267700022380 18608769 82 18341053012406272126 21033648 29 17916284083768422704 21049683 118 17828747457903607993 21315764 371 16877932867607501848 21792961 116 17987802900641047414 22956985 138 17758683630617792247 23845131 108 17690573983556854113 3418910 222 18261122906777534292 392239 28 18410016558674140171 4073 2 18264489490826722222 4144715 1 18196096534668635030 4409770 3 18188489074293949349 508706 21 18267853996065254380 5104073 3 18269552729030011602 > 533.06 15.75 4.56 1.59 19.33 5.81 0.32 -11.23 6.19 -6.97 0.27 -0.8 -0.25 3.34 > 1124.06 > 300.4 > 2 5 10 $$$$