PC-Compounds ::= { { id { id cid 68906351 }, 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 }, element { s, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 26, 26, 27, 27 }, aid2 { 18, 23, 25, 15, 26, 27, 28, 50, 28, 15, 18, 39, 9, 10, 14, 15, 11, 29, 30, 12, 31, 32, 13, 33, 34, 13, 35, 36, 37, 38, 16, 17, 21, 40, 22, 41, 20, 20, 23, 24, 28, 25, 42, 25, 43, 26, 27, 44, 45, 46, 47, 48, 49 }, order { single, single, single, double, single, single, single, single, double, 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, double, single, double, single, double, 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 }, conformers { { x { { 20698, 10, -4 }, { -37764, 10, -4 }, { -6454, 10, -4 }, { 60038, 10, -4 }, { 6186, 10, -4 }, { 27429, 10, -4 }, { -326, 10, -4 }, { -23283, 10, -4 }, { -3272, 10, -3 }, { -23485, 10, -4 }, { -30307, 10, -4 }, { -20893, 10, -4 }, { -30672, 10, -4 }, { -27218, 10, -4 }, { -9057, 10, -4 }, { -27163, 10, -4 }, { -30836, 10, -4 }, { 13652, 10, -4 }, { 36103, 10, -4 }, { 23001, 10, -4 }, { -30727, 10, -4 }, { -34402, 10, -4 }, { 36172, 10, -4 }, { 48832, 10, -4 }, { -34347, 10, -4 }, { 48358, 10, -4 }, { 59651, 10, -4 }, { 19532, 10, -4 }, { -43134, 10, -4 }, { -31929, 10, -4 }, { -16392, 10, -4 }, { -33443, 10, -4 }, { -20833, 10, -4 }, { -38103, 10, -4 }, { -21856, 10, -4 }, { -10603, 10, -4 }, { -40827, 10, -4 }, { -28274, 10, -4 }, { -4033, 10, -4 }, { -24304, 10, -4 }, { -30977, 10, -4 }, { -30666, 10, -4 }, { -372, 10, -2 }, { 52016, 10, -4 }, { 47555, 10, -4 }, { 48637, 10, -4 }, { 48856, 10, -4 }, { 69464, 10, -4 }, { 57897, 10, -4 }, { 4021, 10, -4 } }, y { { 13161, 10, -4 }, { -43165, 10, -4 }, { 20753, 10, -4 }, { 6846, 10, -4 }, { -15159, 10, -4 }, { -22718, 10, -4 }, { 3879, 10, -4 }, { 10591, 10, -4 }, { 20216, 10, -4 }, { 14273, 10, -4 }, { 35024, 10, -4 }, { 29098, 10, -4 }, { 37952, 10, -4 }, { -4011, 10, -4 }, { 12486, 10, -4 }, { -8772, 10, -4 }, { -12477, 10, -4 }, { 2734, 10, -4 }, { -3129, 10, -4 }, { -5456, 10, -4 }, { -21997, 10, -4 }, { -25702, 10, -4 }, { 679, 10, -3 }, { -9809, 10, -4 }, { -30462, 10, -4 }, { 11279, 10, -4 }, { -7152, 10, -4 }, { -15073, 10, -4 }, { 17826, 10, -4 }, { 18824, 10, -4 }, { 8416, 10, -4 }, { 12091, 10, -4 }, { 38546, 10, -4 }, { 40938, 10, -4 }, { 31013, 10, -4 }, { 31705, 10, -4 }, { 36314, 10, -4 }, { 48497, 10, -4 }, { -2597, 10, -4 }, { -2396, 10, -4 }, { -9355, 10, -4 }, { -25715, 10, -4 }, { -32309, 10, -4 }, { -5618, 10, -4 }, { -20611, 10, -4 }, { 7106, 10, -4 }, { 22189, 10, -4 }, { -10002, 10, -4 }, { -12932, 10, -4 }, { -21763, 10, -4 } }, z { { -11373, 10, -4 }, { -10159, 10, -4 }, { -13055, 10, -4 }, { -8557, 10, -4 }, { 19345, 10, -4 }, { 2222, 10, -3 }, { 2158, 10, -4 }, { 529, 10, -4 }, { -717, 10, -3 }, { 15609, 10, -4 }, { -414, 10, -3 }, { 18371, 10, -4 }, { 10786, 10, -4 }, { -2372, 10, -4 }, { -4374, 10, -4 }, { -15484, 10, -4 }, { 8106, 10, -4 }, { 277, 10, -4 }, { 1184, 10, -4 }, { 6255, 10, -4 }, { -18116, 10, -4 }, { 5475, 10, -4 }, { -8406, 10, -4 }, { 5208, 10, -4 }, { -7637, 10, -4 }, { -1575, 10, -3 }, { -5342, 10, -4 }, { 16413, 10, -4 }, { -4589, 10, -4 }, { -18027, 10, -4 }, { 21572, 10, -4 }, { 19722, 10, -4 }, { -8321, 10, -4 }, { -9099, 10, -4 }, { 29122, 10, -4 }, { 15628, 10, -4 }, { 14597, 10, -4 }, { 12556, 10, -4 }, { 9044, 10, -4 }, { -23802, 10, -4 }, { 18485, 10, -4 }, { -2832, 10, -3 }, { 13627, 10, -4 }, { 1483, 10, -3 }, { 6399, 10, -4 }, { -25875, 10, -4 }, { -1642, 10, -3 }, { -1418, 10, -4 }, { -145, 10, -2 }, { 26268, 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 "041B6D6F00000001" }, { 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 { 770237, 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 { 50868, 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 { "10169797 241 16600960661464517307", "10366900 7 17060047099807702845", "10622 236 18115845482554054818", "11056379 131 18343029895062163670", "11552529 35 18341894086671134564", "11578080 2 18194656346108911397", "12553582 1 18266733765741829187", "12633257 1 14547905077712071351", "12714826 92 17918277575358005963", "12788726 201 18412254026809445971", "13224815 77 17676207961758309224", "13583140 156 17203038604765149908", "13631057 29 18339077198126339694", "14114206 34 18266440157398014407", "14251751 93 18412832365103213814", "14251757 5 18342171168328798679", "14787075 74 17907015436684992680", "15250474 111 18262226738804559018", "15484559 13 14430192041758078676", "15842332 3 18188478069717234034", "16752209 62 18271226275478564711", "17349148 13 17676483982369017296", "20511986 3 18187916227849927084", "20600515 1 17487925465047083241", "20775438 99 16540431468165909711", "21033650 10 17058645158084660120", "21120745 212 18269284611153755701", "22393880 68 18041265647680310838", "23559900 14 18271794774429862681", "23598288 3 18411424994720258581", "25147074 1 18115296783390889346", "463206 1 17902508521538295411", "497634 4 18259706704838583388", "633830 44 17895771603694019934", "70251023 43 18198340856522082891", "7970288 3 18055069023724788023" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54434, 10, -2 }, { 1076, 10, -2 }, { 422, 10, -2 }, { 181, 10, -2 }, { 1607, 10, -2 }, { 46, 10, -2 }, { -44, 10, -2 }, { 17, 10, -1 }, { 243, 10, -2 }, { -792, 10, -2 }, { -11, 10, -2 }, { 0, 10, 0 }, { 31, 10, -2 }, { -291, 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 { 1174411, 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 { 3002, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 19, 24, 17, 22, 26, 6, 29, 9, 20, 31, 21, 25, 27, 10, 18, 5, 11, 16, 15, 28, 23, 4, 12, 13, 7, 2, 14, 30, 3 } } } } }, 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 { "29", "1 -0.08", "14 -0.14", "15 0.57", "16 -0.15", "17 -0.15", "18 0.1", "19 -0.18", "2 -0.19", "20 -0.09", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.18", "25 0.19", "26 0.46", "27 0.28", "28 0.81", "3 -0.57", "39 0.37", "4 -0.56", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.65", "50 0.5", "6 -0.57", "7 -0.49", "8 0.2" } }, { 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 { 7, 10, 0 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 5 6 28 anion", "5 1 18 19 20 23 rings", "6 14 16 17 21 22 25 rings", "6 4 19 23 24 26 27 rings", "6 8 9 10 11 12 13 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 4 } } }