PC-Compounds ::= { { id { id cid 67922608 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 28, 28 }, aid2 { 15, 16, 25, 6, 7, 8, 9, 13, 14, 25, 26, 50, 9, 29, 30, 10, 31, 32, 11, 33, 34, 12, 35, 11, 36, 37, 38, 39, 40, 41, 42, 15, 17, 16, 18, 19, 21, 20, 43, 23, 44, 22, 45, 22, 25, 24, 46, 47, 24, 48, 49, 27, 51, 52, 28, 53, 54, 55 }, order { 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, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 6, bottom 12, below 35, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 18617, 10, -4 }, { -33143, 10, -4 }, { 7111, 10, -4 }, { 15238, 10, -4 }, { -44801, 10, -4 }, { 13002, 10, -4 }, { 16647, 10, -4 }, { 2503, 10, -4 }, { 13562, 10, -4 }, { 9821, 10, -4 }, { 5, 10, -2 }, { 1038, 10, -4 }, { 3485, 10, -4 }, { 28484, 10, -4 }, { 3786, 10, -4 }, { 31263, 10, -4 }, { -8912, 10, -4 }, { 39395, 10, -4 }, { -7887, 10, -4 }, { -20472, 10, -4 }, { 44411, 10, -4 }, { -19966, 10, -4 }, { 52435, 10, -4 }, { 5495, 10, -3 }, { -33054, 10, -4 }, { -58053, 10, -4 }, { -65239, 10, -4 }, { -64721, 10, -4 }, { 7073, 10, -4 }, { 22815, 10, -4 }, { 26257, 10, -4 }, { 18516, 10, -4 }, { -679, 10, -3 }, { 10077, 10, -4 }, { 21878, 10, -4 }, { 3979, 10, -4 }, { 17104, 10, -4 }, { 2799, 10, -4 }, { -9875, 10, -4 }, { -7839, 10, -4 }, { -1497, 10, -4 }, { 3476, 10, -4 }, { -9848, 10, -4 }, { 38337, 10, -4 }, { -7665, 10, -4 }, { 46583, 10, -4 }, { -28593, 10, -4 }, { 60598, 10, -4 }, { 65066, 10, -4 }, { -44294, 10, -4 }, { -57533, 10, -4 }, { -63313, 10, -4 }, { -71162, 10, -4 }, { -70141, 10, -4 }, { -58912, 10, -4 } }, y { { 35049, 10, -4 }, { -6029, 10, -4 }, { -31827, 10, -4 }, { 4157, 10, -4 }, { 12643, 10, -4 }, { -18884, 10, -4 }, { -40932, 10, -4 }, { -38869, 10, -4 }, { -9664, 10, -4 }, { -54469, 10, -4 }, { -53102, 10, -4 }, { -10411, 10, -4 }, { 11547, 10, -4 }, { 8841, 10, -4 }, { 25603, 10, -4 }, { 2263, 10, -3 }, { 5233, 10, -4 }, { 5, 10, -4 }, { 32879, 10, -4 }, { 12509, 10, -4 }, { 27218, 10, -4 }, { 26348, 10, -4 }, { 4618, 10, -4 }, { 18241, 10, -4 }, { 5578, 10, -4 }, { 7221, 10, -4 }, { 7032, 10, -4 }, { -3167, 10, -4 }, { -14199, 10, -4 }, { -20191, 10, -4 }, { -41152, 10, -4 }, { -38403, 10, -4 }, { -34653, 10, -4 }, { -38751, 10, -4 }, { -12609, 10, -4 }, { -56767, 10, -4 }, { -62517, 10, -4 }, { -60449, 10, -4 }, { -54692, 10, -4 }, { -1523, 10, -3 }, { -1183, 10, -4 }, { -17337, 10, -4 }, { -5438, 10, -4 }, { -10764, 10, -4 }, { 43739, 10, -4 }, { 3787, 10, -3 }, { 32427, 10, -4 }, { -2473, 10, -4 }, { 21879, 10, -4 }, { 2199, 10, -3 }, { -2781, 10, -4 }, { 13733, 10, -4 }, { 15768, 10, -4 }, { -2708, 10, -4 }, { -12078, 10, -4 } }, z { { -2943, 10, -4 }, { 11153, 10, -4 }, { 617, 10, -4 }, { -3855, 10, -4 }, { 3865, 10, -4 }, { 3714, 10, -4 }, { -5714, 10, -4 }, { 12578, 10, -4 }, { -8532, 10, -4 }, { -4412, 10, -4 }, { 7587, 10, -4 }, { -17235, 10, -4 }, { -978, 10, -4 }, { -1951, 10, -4 }, { -62, 10, -4 }, { -1132, 10, -4 }, { 1445, 10, -4 }, { -434, 10, -4 }, { 2866, 10, -4 }, { 44, 10, -2 }, { 83, 10, -3 }, { 5078, 10, -4 }, { 1565, 10, -4 }, { 2164, 10, -4 }, { 6687, 10, -4 }, { 5835, 10, -4 }, { -7246, 10, -4 }, { -15889, 10, -4 }, { 11661, 10, -4 }, { 8393, 10, -4 }, { -415, 10, -4 }, { -16197, 10, -4 }, { 16539, 10, -4 }, { 20522, 10, -4 }, { -15073, 10, -4 }, { -13401, 10, -4 }, { -2991, 10, -4 }, { 15369, 10, -4 }, { 4419, 10, -4 }, { -13054, 10, -4 }, { -22588, 10, -4 }, { -25458, 10, -4 }, { 2876, 10, -4 }, { -1005, 10, -4 }, { 3522, 10, -4 }, { 1341, 10, -4 }, { 7619, 10, -4 }, { 2589, 10, -4 }, { 3679, 10, -4 }, { -51, 10, -4 }, { 10256, 10, -4 }, { 12888, 10, -4 }, { -9835, 10, -4 }, { -2527, 10, -3 }, { -13774, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040C6AB00000000A" }, { 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 { 103705, 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 { 45701, 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 { "10074138 170 18053077787471523826", "10090160 65 18411980265177462501", "102385 1 17905890271244139404", "10622 236 17986369137573431895", "10906281 52 18264511570979771705", "1100329 8 18267022945763203368", "11135926 11 18410569575006060975", "11421498 54 17417822703434843849", "11578080 2 16881888699932709980", "11719270 70 18410006646031831193", "11991303 11 18043537311791664662", "12293681 4 17764869490961508935", "12788726 201 17398126327397619884", "12839892 36 18265322933477772152", "13140716 1 18270123542557037153", "1361 2 18410855455917610321", "13692114 37 18126552642611686938", "138480 1 17833556691270986578", "13911987 19 18262815062939475365", "14790565 3 18339365274315388045", "14863182 85 18263380134759123764", "14866123 147 18339078315445922002", "15131766 46 16228595514649348372", "15483637 11 17833552675233919715", "15775530 1 17465090549372900236", "16728300 4 17461693153427796728", "16993438 75 18045221798282420451", "17138139 8 17630024178767371695", "19319366 153 18341323457532505319", "19591789 44 18338804408153678764", "20028762 73 18343580720623842054", "20511986 3 17917700298043090485", "20721686 124 18260255348815610515", "21049683 118 18122881352185863976", "21054139 6 18200867483124903309", "21304304 249 18409446973781943872", "21703447 108 18120653531158747571", "22956985 138 17975694996385223570", "23559900 14 17761489192895932385", "23569917 315 18272375295184390726", "283562 15 18343308032934694904", "335352 9 18411984698238145284", "3383291 50 18338797815706628890", "38695281 34 18409166649234041595", "3882209 13 17324047392574751763", "5486654 2 18338524131141047468", "59755656 215 18337961095139983380", "6673363 416 17404876852521969862", "6700243 42 16620691934295318846", "9777508 108 18052820544299454648" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55926, 10, -2 }, { 1114, 10, -2 }, { 667, 10, -2 }, { 106, 10, -2 }, { 1484, 10, -2 }, { 1224, 10, -2 }, { -21, 10, -2 }, { -821, 10, -2 }, { -153, 10, -2 }, { -402, 10, -2 }, { 84, 10, -2 }, { 89, 10, -2 }, { 51, 10, -2 }, { -13, 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 { 1185581, 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 { 3131, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 10, 4, 20, 9, 12, 3, 7, 13, 18, 16, 5, 14, 6, 8, 17, 11, 19, 1, 15, 2 } } } } }, 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 { "36", "1 -0.2", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 0.44", "27 -0.29", "28 -0.3", "3 -0.81", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.37", "53 0.15", "54 0.15", "55 0.15", "6 0.27", "7 0.27", "8 0.27", "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 { 84, 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 { "9", "1 2 acceptor", "1 28 hydrophobe", "1 3 cation", "1 4 cation", "1 5 donor", "5 3 7 8 10 11 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 19 20 22 rings", "6 14 16 18 21 23 24 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }