2932188 -OEChem-04232416443D 53 56 0 0 0 0 0 0 0999 V2000 0.2205 -0.4280 -0.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5753 0.5210 2.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -0.8933 1.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4315 0.8448 -0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0287 -1.2532 0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 3.5282 0.8492 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 -1.1558 -0.9613 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 2.8207 1.8984 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8523 -1.3015 0.3767 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 0.1002 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 1.4036 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 -0.4403 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -0.9062 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6657 2.6830 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 -0.6189 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 1.4795 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 -0.8976 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 -2.1685 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 -1.4637 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 -2.5573 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 3.2263 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 -0.2924 -2.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 -1.2025 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 -2.1980 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 0.0492 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2575 -1.9444 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8319 0.3026 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 -0.6941 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1604 -0.4304 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8099 1.2267 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9043 2.6603 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 0.3342 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 -2.7806 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 4.5216 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9112 -1.1234 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 3.2728 2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5915 -1.6753 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -3.5210 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 3.9335 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 2.4401 -2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0938 3.7507 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 -1.1891 -3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8392 0.1044 -3.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 0.4559 -3.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 -3.1823 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 0.8516 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9407 -2.7348 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1548 1.2903 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2556 1.1366 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3399 0.5675 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9467 2.9857 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3619 3.3282 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4448 2.7683 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 29 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 16 1 0 0 0 0 8 36 1 0 0 0 0 9 17 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 2932188 > 1 > 1 65 25 51 70 36 35 73 42 38 61 52 2 18 45 16 50 7 21 6 62 48 11 55 41 17 30 60 68 64 57 4 49 53 46 22 54 63 8 10 32 71 23 59 43 31 58 47 15 20 37 9 69 5 34 39 56 26 72 66 27 28 40 12 29 33 13 44 3 19 67 14 24 > 40 1 -0.28 10 0.46 11 -0.12 12 -0.12 13 -0.04 14 -0.04 15 -0.04 16 0.62 17 0.62 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 0.14 22 0.14 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.63 3 -0.57 30 0.28 33 0.15 34 0.4 35 0.4 36 0.37 37 0.37 38 0.15 4 -0.43 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.41 9 -0.41 > 7 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 5 1 13 18 19 20 rings 5 6 8 11 14 16 rings 5 7 9 12 15 17 rings 6 23 24 25 26 27 28 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 002CBDDC00000001 > 81.4382 > 64.138 > 10763959 59 18411136922726418397 11089746 13 18343014498216544943 11421498 54 14924213894685967604 11456790 92 18187362074094419779 11578080 2 17899708035762936100 11720765 8 18130797767571910972 12166972 35 17989490727359942330 12596602 18 15285365028821793687 12664476 115 18335420146071626677 13150687 139 10807075146054402130 13782708 43 18198911486278742043 13944108 23 18263927627273193237 14170010 4 17989485238576289010 15064981 194 18343311375515528625 15183329 4 18412267203462999113 15198563 99 18127993931554438268 15238133 3 18261108573980517514 15537594 2 12179843926971236515 18335252 114 18342449297610356119 18365409 1 17199133022946429065 21033648 29 18334851775098987161 21133410 127 17973715076766260565 21623969 137 8142083174328137577 221357 26 18272938206324109741 22224240 67 11602829037966365558 23559900 14 18413666924620294787 24893992 56 18408321074033337579 249057 3 17846498140782971079 2838139 119 18410567393416038151 3004659 81 18410575101853712193 3178227 256 18409739464500904507 340366 18 17703513293625901406 3411729 13 18196929097289622320 350125 39 18334856104352129541 5104073 3 18264773332251428851 513532 50 16343145869692642184 54076057 255 17822301188269100980 57724786 102 18115302413919090445 6081469 158 17846782876393973118 6086070 43 18342171172587115675 633830 44 18266168603584819039 > 588.69 17.88 3.29 1.6 34.19 2.67 0.19 3.88 5.63 -0.4 -0.41 -2.96 0.64 1.4 > 1296.634 > 320.3 > 2 5 10 $$$$