PC-Compounds ::= { { id { id cid 56171161 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 11, 17, 6, 7, 10, 8, 9, 11, 12, 17, 44, 8, 32, 33, 9, 34, 35, 36, 37, 38, 39, 13, 14, 12, 40, 41, 15, 42, 16, 43, 19, 45, 19, 46, 18, 20, 23, 47, 21, 24, 22, 48, 49, 27, 28, 25, 50, 26, 51, 26, 52, 53, 29, 54, 30, 55, 31, 56, 31, 57, 58 }, order { double, double, 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, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 4707, 10, -4 }, { 28597, 10, -4 }, { -4074, 10, -3 }, { -13521, 10, -4 }, { 21524, 10, -4 }, { -34529, 10, -4 }, { -33074, 10, -4 }, { -19322, 10, -4 }, { -22508, 10, -4 }, { -53706, 10, -4 }, { -19, 10, -3 }, { 8442, 10, -4 }, { -57334, 10, -4 }, { -63062, 10, -4 }, { -70318, 10, -4 }, { -76049, 10, -4 }, { 30768, 10, -4 }, { 44075, 10, -4 }, { -79676, 10, -4 }, { 48824, 10, -4 }, { 40699, 10, -4 }, { 2729, 10, -3 }, { 51856, 10, -4 }, { 61354, 10, -4 }, { 64388, 10, -4 }, { 69137, 10, -4 }, { 15549, 10, -4 }, { 26685, 10, -4 }, { 3201, 10, -4 }, { 14338, 10, -4 }, { 2595, 10, -4 }, { -37224, 10, -4 }, { -38063, 10, -4 }, { -28236, 10, -4 }, { -39643, 10, -4 }, { -15009, 10, -4 }, { -16515, 10, -4 }, { -16763, 10, -4 }, { -27264, 10, -4 }, { 5311, 10, -4 }, { 8668, 10, -4 }, { -50245, 10, -4 }, { -60603, 10, -4 }, { 24423, 10, -4 }, { -73138, 10, -4 }, { -83347, 10, -4 }, { -89786, 10, -4 }, { 39461, 10, -4 }, { 46079, 10, -4 }, { 48312, 10, -4 }, { 65212, 10, -4 }, { 70451, 10, -4 }, { 78894, 10, -4 }, { 15851, 10, -4 }, { 35733, 10, -4 }, { -5939, 10, -4 }, { 13864, 10, -4 }, { -7019, 10, -4 } }, y { { -18953, 10, -4 }, { -8636, 10, -4 }, { -5208, 10, -4 }, { -14307, 10, -4 }, { -15632, 10, -4 }, { -14339, 10, -4 }, { -145, 10, -3 }, { -12773, 10, -4 }, { -1201, 10, -3 }, { -489, 10, -4 }, { -17658, 10, -4 }, { -19798, 10, -4 }, { 12072, 10, -4 }, { -8323, 10, -4 }, { 16801, 10, -4 }, { -3595, 10, -4 }, { -10279, 10, -4 }, { -6665, 10, -4 }, { 8967, 10, -4 }, { 6435, 10, -4 }, { 17308, 10, -4 }, { 19535, 10, -4 }, { -16638, 10, -4 }, { 9564, 10, -4 }, { -13509, 10, -4 }, { -408, 10, -4 }, { 1876, 10, -3 }, { 22361, 10, -4 }, { 20813, 10, -4 }, { 24414, 10, -4 }, { 23639, 10, -4 }, { -2466, 10, -3 }, { -12335, 10, -4 }, { 8241, 10, -4 }, { -498, 10, -4 }, { -20185, 10, -4 }, { -2813, 10, -4 }, { -9033, 10, -4 }, { -21629, 10, -4 }, { -13911, 10, -4 }, { -30425, 10, -4 }, { 18475, 10, -4 }, { -18211, 10, -4 }, { -1699, 10, -3 }, { 26594, 10, -4 }, { -9706, 10, -4 }, { 12649, 10, -4 }, { 15157, 10, -4 }, { 26881, 10, -4 }, { -26902, 10, -4 }, { 19717, 10, -4 }, { -21275, 10, -4 }, { 2026, 10, -4 }, { 16633, 10, -4 }, { 23082, 10, -4 }, { 20249, 10, -4 }, { 26626, 10, -4 }, { 25237, 10, -4 } }, z { { 18808, 10, -4 }, { -2176, 10, -3 }, { 1365, 10, -4 }, { 5166, 10, -4 }, { -789, 10, -4 }, { -8262, 10, -4 }, { 13278, 10, -4 }, { -8195, 10, -4 }, { 1645, 10, -3 }, { -529, 10, -4 }, { 7564, 10, -4 }, { -4627, 10, -4 }, { 4329, 10, -4 }, { -7284, 10, -4 }, { 2431, 10, -4 }, { -9183, 10, -4 }, { -9784, 10, -4 }, { -4257, 10, -4 }, { -4325, 10, -4 }, { -4867, 10, -4 }, { -11106, 10, -4 }, { -4425, 10, -4 }, { 1623, 10, -4 }, { 402, 10, -4 }, { 6891, 10, -4 }, { 6281, 10, -4 }, { -11915, 10, -4 }, { 922, 10, -3 }, { -576, 10, -3 }, { 15375, 10, -4 }, { 7885, 10, -4 }, { -5702, 10, -4 }, { -18451, 10, -4 }, { 1156, 10, -3 }, { 22011, 10, -4 }, { -14994, 10, -4 }, { -11793, 10, -4 }, { 25287, 10, -4 }, { 18727, 10, -4 }, { -13255, 10, -4 }, { -7175, 10, -4 }, { 9506, 10, -4 }, { -11057, 10, -4 }, { 8862, 10, -4 }, { 6185, 10, -4 }, { -14413, 10, -4 }, { -5802, 10, -4 }, { -21798, 10, -4 }, { -10783, 10, -4 }, { 2135, 10, -4 }, { 2, 10, -3 }, { 11461, 10, -4 }, { 10384, 10, -4 }, { -22566, 10, -4 }, { 15194, 10, -4 }, { -11596, 10, -4 }, { 25997, 10, -4 }, { 12677, 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 "03591A9900000001" }, { 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 { 1012242, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40597, 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 { "10006869 2 18273209838380860360", "11456790 92 18113898225864107529", "11578080 2 13047096978197258356", "11828532 37 17532102751197307323", "12778500 126 14634860934147077533", "13402501 40 18334857212163769029", "14068700 675 17989205940995751289", "14117953 113 18131074805768037494", "14464042 87 18272937098249012232", "14681490 219 18341613694659756985", "15131766 46 15767493267573676104", "15142383 8 17603586331403939132", "15183329 4 18131358514043377697", "15238133 3 18187375367503763510", "15849732 13 17632573842688667319", "16090146 7 17489598865936960875", "18365409 1 16343127155807601351", "18608769 82 18114751520956720859", "20511986 3 17917141801680117410", "20715895 44 18408890641798099754", "20737093 133 16981220080021827320", "21033648 29 17749947890212127778", "21223535 225 18339354164073673013", "21298829 104 18202290169345684385", "21344244 181 12396577391770853048", "21774942 28 18200036135980277841", "24893992 56 18040718082885546539", "249057 3 18343862238798398863", "27425 322 16444477981836103956", "2838139 119 18334857212939008149", "335507 130 17917427671152677823", "4066623 53 17346875654833131937", "4144715 1 18336277828843693059", "4325135 7 9583519819723629573", "513532 50 17988636419483208769", "57724786 102 17604152656742849916", "58260988 647 14491020560286762984", "59755656 215 18410856560146529637", "6004065 56 17846495975771268120", "6009941 240 17240771717795335090", "6081469 158 17203331083685664254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61128, 10, -2 }, { 1981, 10, -2 }, { 274, 10, -2 }, { 14, 10, -1 }, { 2325, 10, -2 }, { 92, 10, -2 }, { -12, 10, -2 }, { 129, 10, -2 }, { 209, 10, -2 }, { -151, 10, -2 }, { -36, 10, -2 }, { -26, 10, -2 }, { -9, 10, -2 }, { -45, 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 { 1318259, 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 { 3326, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 50, 6, 7, 88, 54, 11, 48, 80, 34, 43, 16, 84, 37, 26, 41, 12, 74, 49, 24, 14, 35, 93, 23, 27, 95, 28, 57, 67, 30, 63, 5, 81, 82, 72, 89, 40, 36, 46, 4, 90, 71, 78, 65, 32, 85, 86, 51, 87, 94, 9, 62, 19, 53, 56, 3, 64, 22, 83, 2, 29, 68, 73, 69, 75, 38, 39, 61, 8, 52, 42, 44, 13, 77, 33, 47, 10, 91, 31, 70, 79, 92, 66, 21, 55, 76, 15, 17, 59, 18, 25, 20, 45, 58, 60 } } } } }, 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 { "46", "1 -0.57", "10 0.1", "11 0.57", "12 0.36", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.54", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.14", "21 0.29", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.84", "30 -0.15", "31 -0.15", "4 -0.66", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.37", "7 0.37", "8 0.3", "9 0.3" } }, { 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 { 92, 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 5 donor", "6 10 13 14 15 16 19 rings", "6 18 20 23 24 25 26 rings", "6 22 27 28 29 30 31 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 31, 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 } } }