PC-Compounds ::= { { id { id cid 55860990 }, 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 }, element { 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 20, 22, 27, 6, 7, 10, 8, 9, 12, 14, 20, 47, 8, 29, 30, 9, 31, 32, 33, 34, 35, 36, 11, 37, 38, 13, 39, 40, 15, 16, 14, 41, 42, 43, 44, 17, 45, 18, 46, 19, 48, 19, 49, 50, 21, 22, 23, 24, 25, 51, 26, 52, 26, 53, 54, 28, 55, 56, 57, 58, 59 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 30882, 10, -4 }, { 25306, 10, -4 }, { -12214, 10, -4 }, { -33096, 10, -4 }, { 34016, 10, -4 }, { -12106, 10, -4 }, { -2605, 10, -3 }, { -19575, 10, -4 }, { -33976, 10, -4 }, { -4594, 10, -4 }, { 10485, 10, -4 }, { -42963, 10, -4 }, { 14733, 10, -4 }, { 29712, 10, -4 }, { -39408, 10, -4 }, { -56352, 10, -4 }, { -49244, 10, -4 }, { -66189, 10, -4 }, { -62634, 10, -4 }, { 34251, 10, -4 }, { 39215, 10, -4 }, { 34542, 10, -4 }, { 48688, 10, -4 }, { 39339, 10, -4 }, { 53487, 10, -4 }, { 48813, 10, -4 }, { 12933, 10, -4 }, { 2, 10, -1 }, { -16689, 10, -4 }, { -1863, 10, -4 }, { -26182, 10, -4 }, { -31036, 10, -4 }, { -19947, 10, -4 }, { -14029, 10, -4 }, { -30051, 10, -4 }, { -44342, 10, -4 }, { -7228, 10, -4 }, { -6984, 10, -4 }, { 15595, 10, -4 }, { 13818, 10, -4 }, { 12048, 10, -4 }, { 9309, 10, -4 }, { 35395, 10, -4 }, { 32268, 10, -4 }, { -29105, 10, -4 }, { -59313, 10, -4 }, { 36495, 10, -4 }, { -46483, 10, -4 }, { -76613, 10, -4 }, { -70294, 10, -4 }, { 52807, 10, -4 }, { 35867, 10, -4 }, { 60919, 10, -4 }, { 52578, 10, -4 }, { 13817, 10, -4 }, { 10356, 10, -4 }, { 427, 10, -3 }, { 1253, 10, -4 }, { -7657, 10, -4 } }, y { { -3279, 10, -4 }, { 21364, 10, -4 }, { -24842, 10, -4 }, { -5352, 10, -4 }, { -18231, 10, -4 }, { -139, 10, -2 }, { -28768, 10, -4 }, { -1657, 10, -4 }, { -17023, 10, -4 }, { -36277, 10, -4 }, { -34273, 10, -4 }, { 4508, 10, -4 }, { -32542, 10, -4 }, { -30004, 10, -4 }, { 17598, 10, -4 }, { 1246, 10, -4 }, { 27428, 10, -4 }, { 11073, 10, -4 }, { 24165, 10, -4 }, { -5638, 10, -4 }, { 5471, 10, -4 }, { 18493, 10, -4 }, { 2743, 10, -4 }, { 28787, 10, -4 }, { 13038, 10, -4 }, { 26061, 10, -4 }, { 26938, 10, -4 }, { 2287, 10, -3 }, { -171, 10, -2 }, { -10745, 10, -4 }, { -36882, 10, -4 }, { -32484, 10, -4 }, { 586, 10, -3 }, { 2605, 10, -4 }, { -14329, 10, -4 }, { -20285, 10, -4 }, { -4531, 10, -3 }, { -38453, 10, -4 }, { -43073, 10, -4 }, { -25766, 10, -4 }, { -41523, 10, -4 }, { -2414, 10, -3 }, { -38453, 10, -4 }, { -29015, 10, -4 }, { 20468, 10, -4 }, { -8862, 10, -4 }, { -19377, 10, -4 }, { 37616, 10, -4 }, { 8542, 10, -4 }, { 31817, 10, -4 }, { -7194, 10, -4 }, { 38999, 10, -4 }, { 10933, 10, -4 }, { 34082, 10, -4 }, { 37853, 10, -4 }, { 23365, 10, -4 }, { 26448, 10, -4 }, { 11966, 10, -4 }, { 26956, 10, -4 } }, z { { -20306, 10, -4 }, { -11586, 10, -4 }, { 2857, 10, -4 }, { 2991, 10, -4 }, { -285, 10, -3 }, { 12642, 10, -4 }, { -91, 10, -4 }, { 7291, 10, -4 }, { -5875, 10, -4 }, { 7861, 10, -4 }, { 6203, 10, -4 }, { 1881, 10, -4 }, { -8432, 10, -4 }, { -9878, 10, -4 }, { -1371, 10, -4 }, { 4026, 10, -4 }, { -2477, 10, -4 }, { 292, 10, -3 }, { -331, 10, -4 }, { -8733, 10, -4 }, { -211, 10, -4 }, { -1983, 10, -4 }, { 9658, 10, -4 }, { 6115, 10, -4 }, { 17755, 10, -4 }, { 15984, 10, -4 }, { -7206, 10, -4 }, { -16854, 10, -4 }, { 22099, 10, -4 }, { 14902, 10, -4 }, { -747, 10, -3 }, { 8963, 10, -4 }, { 15274, 10, -4 }, { -1148, 10, -4 }, { -15767, 10, -4 }, { -7299, 10, -4 }, { 2194, 10, -4 }, { 18352, 10, -4 }, { 10316, 10, -4 }, { 12238, 10, -4 }, { -14119, 10, -4 }, { -12929, 10, -4 }, { -5842, 10, -4 }, { -20484, 10, -4 }, { -3226, 10, -4 }, { 671, 10, -3 }, { 6922, 10, -4 }, { -5035, 10, -4 }, { 4622, 10, -4 }, { -119, 10, -3 }, { 11156, 10, -4 }, { 4795, 10, -4 }, { 25391, 10, -4 }, { 22264, 10, -4 }, { -6965, 10, -4 }, { 2844, 10, -4 }, { -26952, 10, -4 }, { -17473, 10, -4 }, { -13776, 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 "03545EFE00000002" }, { 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 { 79375, 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 { 40606, 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 { "10439779 11 18266730462790230776", "10673678 19 18201441329584849747", "10675989 125 18270965643804335016", "11370993 70 18270118045256873906", "12107183 9 18262221280143440370", "12422481 6 17531237319155109581", "12633257 1 17895469345001363966", "12925494 130 18118970183779993209", "13402501 40 18261960635172298942", "13533116 47 18200880573711065069", "13617811 41 17979623856716868991", "13965767 371 18113606881548850810", "14117953 113 18409449159603793308", "14251764 38 18265895954733908622", "14725015 67 17899130520889819410", "14790565 3 18198065764562866235", "15003188 8 18410569617581206776", "17093844 170 18410294692624950736", "20511986 3 17774990298237485941", "20715895 44 18412542106870734946", "21049683 118 17676488303106962579", "229767 44 18260821644200350289", "23559900 14 18272938185229425474", "23569914 2 17245788660626002805", "3298306 158 18342177786577970299", "376196 1 18342455971811023666", "5047190 48 18263082278830582540", "50742298 180 17821734961588325801", "508180 173 17979094698959419082", "508706 21 18266467696522561614", "513532 50 18201166455587680382", "550186 83 17240763947946736924", "6036956 94 17544470212226196077", "6371009 1 18191855937178824207", "653340 110 17980474891010364488", "7064713 232 18337666546372656540", "9981440 41 18336264647573010523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54955, 10, -2 }, { 1449, 10, -2 }, { 508, 10, -2 }, { 138, 10, -2 }, { 1251, 10, -2 }, { 28, 10, -1 }, { -12, 10, -2 }, { -1212, 10, -2 }, { 324, 10, -2 }, { -146, 10, -2 }, { -14, 10, -2 }, { -176, 10, -2 }, { -3, 10, -1 }, { 179, 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 { 1142529, 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 { 3115, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 62, 197, 6, 170, 44, 183, 89, 57, 20, 122, 120, 147, 111, 72, 38, 182, 36, 74, 98, 141, 118, 164, 64, 139, 135, 109, 47, 174, 162, 35, 206, 84, 23, 166, 127, 159, 148, 22, 204, 201, 85, 70, 54, 63, 180, 92, 48, 68, 19, 76, 88, 152, 142, 37, 131, 167, 154, 28, 200, 143, 51, 133, 163, 50, 104, 158, 113, 126, 100, 140, 11, 80, 108, 45, 191, 90, 161, 188, 171, 155, 165, 9, 172, 1, 93, 128, 149, 43, 203, 153, 59, 146, 137, 186, 73, 106, 87, 95, 39, 132, 123, 56, 10, 195, 169, 8, 198, 199, 18, 41, 189, 91, 205, 129, 160, 71, 175, 66, 12, 121, 103, 4, 168, 173, 184, 55, 30, 53, 24, 185, 107, 181, 81, 130, 116, 27, 69, 99, 16, 136, 82, 78, 46, 194, 193, 190, 125, 5, 134, 26, 110, 196, 65, 150, 21, 156, 83, 96, 97, 176, 32, 40, 33, 117, 145, 42, 115, 144, 79, 124, 34, 112, 13, 17, 138, 177, 101, 52, 94, 202, 67, 192, 77, 61, 151, 60, 157, 102, 25, 86, 29, 187, 58, 119, 31, 15, 7, 114, 178, 179, 3, 49, 105, 14, 75 } } } } }, 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 { "35", "1 -0.57", "10 0.27", "12 0.1", "14 0.3", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.54", "21 0.09", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "3 -0.81", "4 -0.84", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.27", "7 0.27", "8 0.37", "9 0.37" } }, { 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 { 112, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "6 12 15 16 17 18 19 rings", "6 21 22 23 24 25 26 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 28, 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 2 } } }