PC-Compounds ::= { { id { id cid 56382961 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { s, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 17, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 21, 25, 15, 20, 28, 16, 27, 31, 27, 10, 11, 14, 12, 13, 15, 16, 21, 46, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 16, 41, 42, 20, 18, 23, 24, 43, 19, 44, 45, 22, 25, 26, 22, 27, 47, 48, 49, 50, 51, 52, 53, 29, 54, 29, 30, 55, 56, 57, 58, 32, 59, 60, 61, 62, 63 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 3011, 10, -3 }, { -65676, 10, -4 }, { -62424, 10, -4 }, { 5171, 10, -4 }, { 30806, 10, -4 }, { 5376, 10, -3 }, { -16613, 10, -4 }, { -44673, 10, -4 }, { 18016, 10, -4 }, { -21343, 10, -4 }, { -25917, 10, -4 }, { -35296, 10, -4 }, { -3989, 10, -3 }, { -316, 10, -3 }, { -57575, 10, -4 }, { 6972, 10, -4 }, { 75012, 10, -4 }, { 63064, 10, -4 }, { 50044, 10, -4 }, { -62083, 10, -4 }, { 29559, 10, -4 }, { 40833, 10, -4 }, { 87813, 10, -4 }, { 7725, 10, -3 }, { 45461, 10, -4 }, { -66272, 10, -4 }, { 42722, 10, -4 }, { -6688, 10, -3 }, { -69388, 10, -4 }, { -68057, 10, -4 }, { 31369, 10, -4 }, { 17286, 10, -4 }, { -14576, 10, -4 }, { -21633, 10, -4 }, { -26389, 10, -4 }, { -2248, 10, -3 }, { -38616, 10, -4 }, { -3501, 10, -3 }, { -39798, 10, -4 }, { -46807, 10, -4 }, { -2349, 10, -4 }, { -506, 10, -4 }, { 72893, 10, -4 }, { 65351, 10, -4 }, { 62276, 10, -4 }, { 18131, 10, -4 }, { 90558, 10, -4 }, { 86505, 10, -4 }, { 96186, 10, -4 }, { 7846, 10, -3 }, { 68943, 10, -4 }, { 86283, 10, -4 }, { 50331, 10, -4 }, { -66998, 10, -4 }, { -73005, 10, -4 }, { -5835, 10, -3 }, { -75108, 10, -4 }, { -7163, 10, -3 }, { 36148, 10, -4 }, { 37222, 10, -4 }, { 1734, 10, -3 }, { 11267, 10, -4 }, { 12328, 10, -4 } }, y { { 22765, 10, -4 }, { -7832, 10, -4 }, { 10194, 10, -4 }, { 18211, 10, -4 }, { -20834, 10, -4 }, { -19903, 10, -4 }, { 1551, 10, -4 }, { 1186, 10, -4 }, { -313, 10, -4 }, { 1293, 10, -4 }, { -5761, 10, -4 }, { 746, 10, -3 }, { 381, 10, -4 }, { -4101, 10, -4 }, { -3181, 10, -4 }, { 6118, 10, -4 }, { 5674, 10, -4 }, { 7133, 10, -4 }, { 10044, 10, -4 }, { -2146, 10, -4 }, { 565, 10, -3 }, { 107, 10, -4 }, { 2089, 10, -4 }, { 1845, 10, -3 }, { 228, 10, -2 }, { -11706, 10, -4 }, { -14141, 10, -4 }, { 8498, 10, -4 }, { -4792, 10, -4 }, { 20671, 10, -4 }, { -35086, 10, -4 }, { -40481, 10, -4 }, { 6953, 10, -4 }, { -9022, 10, -4 }, { -16347, 10, -4 }, { -5311, 10, -4 }, { 6462, 10, -4 }, { 18158, 10, -4 }, { 10599, 10, -4 }, { -5464, 10, -4 }, { -13603, 10, -4 }, { -6045, 10, -4 }, { -245, 10, -3 }, { 15176, 10, -4 }, { -1908, 10, -4 }, { -10482, 10, -4 }, { 9966, 10, -4 }, { -7227, 10, -4 }, { 674, 10, -4 }, { 27169, 10, -4 }, { 20368, 10, -4 }, { 17584, 10, -4 }, { 32179, 10, -4 }, { -22333, 10, -4 }, { -9, 10, -1 }, { 25642, 10, -4 }, { 27686, 10, -4 }, { 18348, 10, -4 }, { -39304, 10, -4 }, { -37739, 10, -4 }, { -51375, 10, -4 }, { -37705, 10, -4 }, { -36193, 10, -4 } }, z { { -2793, 10, -4 }, { -17046, 10, -4 }, { 10575, 10, -4 }, { -14987, 10, -4 }, { 5289, 10, -4 }, { 3826, 10, -4 }, { -1788, 10, -3 }, { -12142, 10, -4 }, { -8429, 10, -4 }, { -3963, 10, -4 }, { -26605, 10, -4 }, { -2764, 10, -4 }, { -25925, 10, -4 }, { -18837, 10, -4 }, { -9043, 10, -4 }, { -1398, 10, -3 }, { 3928, 10, -4 }, { 13726, 10, -4 }, { 7247, 10, -4 }, { 49, 10, -2 }, { -2812, 10, -4 }, { 284, 10, -3 }, { 11517, 10, -4 }, { -42, 10, -2 }, { 4794, 10, -4 }, { 13862, 10, -4 }, { 3982, 10, -4 }, { 23302, 10, -4 }, { 25813, 10, -4 }, { 31454, 10, -4 }, { 6514, 10, -4 }, { 7837, 10, -4 }, { 2544, 10, -4 }, { -195, 10, -4 }, { -23722, 10, -4 }, { -37008, 10, -4 }, { 7583, 10, -4 }, { -5159, 10, -4 }, { -29915, 10, -4 }, { -3208, 10, -3 }, { -13421, 10, -4 }, { -29311, 10, -4 }, { -3132, 10, -4 }, { 20865, 10, -4 }, { 1989, 10, -3 }, { -8321, 10, -4 }, { 18614, 10, -4 }, { 17121, 10, -4 }, { 4602, 10, -4 }, { 2317, 10, -4 }, { -11056, 10, -4 }, { -1034, 10, -3 }, { 7082, 10, -4 }, { 12042, 10, -4 }, { 35086, 10, -4 }, { 32359, 10, -4 }, { 26889, 10, -4 }, { 41534, 10, -4 }, { -2394, 10, -4 }, { 15385, 10, -4 }, { 8777, 10, -4 }, { -881, 10, -4 }, { 16608, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035C55F100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 61046, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50747, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190108 129 18410860937161595360", "11115154 58 17418104248070586376", "11578821 258 15625079015269851232", "12422481 6 17845383163484344621", "1361 4 14852150807253434712", "13782708 43 16660363684209258081", "14294032 229 16343697733950480709", "15328684 2 17632569423436910147", "15461852 350 14345793829910164188", "1577012 14 17275385391218847628", "18608769 82 17095240345346402490", "21623969 137 18040427785449780734", "21781051 124 17676490536959018618", "22149856 69 17968669211250995676", "2303208 19 17530683195549041181", "23522609 53 18057329581535750932", "2747138 104 17749108859855806836", "2748736 6 16630529480325707897", "3178227 256 18261107500708100688", "3459 39 16128370433776513615", "3663271 9 18201721756452240779", "3711267 37 17989487459196610088", "394071 54 18413106143419551806", "4073 2 17749662979256435829", "4093350 32 17632300051989113638", "42767 24 16226051115502634819", "4330586 98 11314896621018732897", "437795 51 18333449829524016846", "636775 72 15769774684622192489", "6636798 310 18117295838266563739", "86090 222 17603878753735856211", "999808 66 16588023524351995673" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6181, 10, -1 }, { 2546, 10, -2 }, { 277, 10, -2 }, { 256, 10, -2 }, { 153, 10, -2 }, { 247, 10, -2 }, { -5, 10, -2 }, { -793, 10, -2 }, { 1523, 10, -2 }, { -335, 10, -2 }, { 156, 10, -2 }, { 626, 10, -2 }, { -27, 10, -2 }, { -322, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1275963, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3566, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 62, 65, 31, 9, 84, 74, 45, 19, 52, 59, 43, 89, 6, 41, 66, 34, 46, 70, 36, 68, 11, 50, 73, 39, 51, 42, 56, 78, 22, 18, 60, 25, 71, 1, 8, 12, 63, 79, 83, 24, 64, 32, 86, 3, 87, 27, 37, 54, 81, 67, 61, 76, 4, 75, 85, 80, 33, 88, 5, 21, 10, 48, 44, 58, 30, 82, 35, 23, 38, 29, 13, 69, 55, 16, 47, 20, 57, 17, 90, 49, 7, 77, 15, 26, 28, 14, 40, 53, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "32", "1 -0.08", "10 0.27", "11 0.27", "12 0.3", "13 0.3", "14 0.33", "15 0.71", "16 0.57", "18 0.18", "19 -0.18", "2 -0.57", "20 0.05", "21 0.1", "22 -0.09", "25 -0.11", "26 -0.15", "27 0.81", "28 -0.04", "29 -0.15", "3 -0.28", "30 0.18", "31 0.28", "4 -0.57", "46 0.37", "5 -0.43", "53 0.15", "54 0.15", "55 0.15", "6 -0.57", "7 -0.81", "8 -0.66", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 122, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "3 17 23 24 hydrophobe", "5 1 19 21 22 25 rings", "5 3 20 26 28 29 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 21 } } }