51051578 -OEChem-03282421353D 51 53 0 0 0 0 0 0 0999 V2000 -2.5058 -1.0506 -2.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 2.6575 0.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0107 -2.5676 -0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 2.3279 0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 0.8100 -0.9305 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 0.8220 1.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 0.2537 1.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 1.4853 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2618 -0.4972 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 -1.1479 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 -0.4756 -1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 1.5106 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 1.4566 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1604 -1.1803 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 -2.4458 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 1.4839 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 0.2357 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 2.6514 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 1.4043 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7953 0.2097 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 2.6252 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5956 -2.4724 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1412 -3.1053 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4373 0.0895 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4513 -0.6055 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 1.3766 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 -1.9933 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6372 -3.8582 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 2.5206 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4789 1.0335 -2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5467 -0.7317 2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 -2.9593 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0066 0.9022 3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 1.5804 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 2.4881 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 -0.7056 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 3.6103 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -0.7619 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 3.5672 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2900 -2.9814 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 -0.4939 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 1.0735 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4780 -4.1092 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 0.0042 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4123 -0.6841 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -0.4744 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8327 -2.6289 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0672 -1.9312 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4771 -4.5370 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 -3.7990 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4507 -4.2519 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 26 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 46 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 0 0 0 0 15 23 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 51051578 > 1 > 1 72 16 13 79 59 31 6 84 74 86 35 10 55 29 60 41 75 85 27 50 5 12 42 80 30 53 49 71 8 33 65 43 83 15 51 18 67 81 78 63 28 77 17 19 62 7 20 57 45 26 82 47 34 11 70 40 58 36 76 2 21 3 61 38 44 64 54 32 14 68 23 52 37 48 22 46 56 24 69 66 4 73 25 39 9 > 36 1 -0.57 10 0.09 11 0.54 12 0.69 13 -0.14 14 -0.15 15 -0.15 16 0.3 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.3 26 0.54 27 0.28 28 0.28 3 -0.56 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 46 0.37 5 -0.42 6 -0.48 7 -0.73 8 0.44 9 0.12 > 8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 6 13 17 18 19 20 21 rings 6 5 6 9 10 11 12 rings 6 9 10 14 15 22 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030AFC3A00000001 > 71.7404 > 40.622 > 10319926 262 17917445202016650349 10838868 229 18197786496556761027 10928967 22 18041271102436885514 11387372 6 18266464200187086982 117089 54 18410579440599564278 11991303 11 17025136437643157621 12422481 6 17774996844205410750 12596602 18 18340203106475781784 12623949 98 18261956344990463884 12633257 1 16772681103605645081 13103583 49 18412268324080763713 13782708 43 17821719504380114026 14251740 57 18334857230187390420 14251764 30 18409450259236733462 14420673 8 18197499532874953886 14556957 393 14346075266180124278 14930077 153 11098152088452060683 14950920 106 17988924482976779008 15064986 96 17702953504689457351 15799311 1 18338249227743517438 16728300 4 18197784517304799303 16989378 47 16805617966616677790 16993427 108 16483563438708438975 17780758 139 18342734113639340041 17870717 6 14490459916329956113 18927931 339 17749388131229587653 19377110 9 18198619037364911912 20028762 73 18337387257382033538 21033648 29 15913065204865475457 21315759 148 18271514343841770872 21968339 14 12757151261001144862 23569914 2 13540791764375115771 25122255 55 17894907464157468474 2748736 6 11023817375984982674 2838139 119 9583519824282178532 3610482 184 14563081451783531270 3737641 26 18192989323483052842 3862424 121 17024052473781194346 4435113 14 18339935801324687046 474113 269 18271236244910477575 484985 159 18041548175324824829 5104073 3 18202847668948742384 53917941 68 9943520834347441988 56633871 153 18339919432481284823 6201320 221 17548682433184354287 7288768 16 13470416612279519797 7918774 8 18333731295747022030 7970288 3 18261669393203060955 999808 66 18199464377845595638 > 537.81 17.41 3.9 1.78 21.88 2.15 -0.14 18.17 -6.7 2.22 0.63 -1.32 -0.12 0.64 > 1146.822 > 297.5 > 2 5 10 $$$$