PC-Compounds ::= { { id { id cid 68825942 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22 }, aid2 { 12, 16, 6, 8, 11, 16, 20, 21, 18, 22, 7, 12, 9, 10, 9, 13, 23, 17, 18, 14, 24, 16, 15, 25, 15, 26, 27, 19, 28, 29, 22, 30, 31, 32, 33, 34, 35, 36, 37 }, order { double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, double, single, single, double, 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 }, conformers { { x { { -6416, 10, -4 }, { 21858, 10, -4 }, { -21326, 10, -4 }, { 14035, 10, -4 }, { 31694, 10, -4 }, { -7713, 10, -4 }, { -1803, 10, -4 }, { -24057, 10, -4 }, { -12099, 10, -4 }, { 12362, 10, -4 }, { -31254, 10, -4 }, { -1227, 10, -4 }, { -37702, 10, -4 }, { -44097, 10, -4 }, { -47307, 10, -4 }, { 12856, 10, -4 }, { 20413, 10, -4 }, { 18435, 10, -4 }, { 34099, 10, -4 }, { 27246, 10, -4 }, { 2804, 10, -4 }, { 39201, 10, -4 }, { -10957, 10, -4 }, { -28525, 10, -4 }, { -40242, 10, -4 }, { -52143, 10, -4 }, { -57752, 10, -4 }, { 16179, 10, -4 }, { 12716, 10, -4 }, { 40567, 10, -4 }, { 28761, 10, -4 }, { 35121, 10, -4 }, { 27798, 10, -4 }, { 3233, 10, -4 }, { -6872, 10, -4 }, { 3767, 10, -4 }, { 4981, 10, -3 } }, y { { 20086, 10, -4 }, { 11652, 10, -4 }, { -374, 10, -4 }, { 24883, 10, -4 }, { -21578, 10, -4 }, { 739, 10, -4 }, { -1088, 10, -3 }, { -1281, 10, -3 }, { -19433, 10, -4 }, { -13232, 10, -4 }, { 8922, 10, -4 }, { 12271, 10, -4 }, { -15993, 10, -4 }, { 5876, 10, -4 }, { -7038, 10, -4 }, { 16281, 10, -4 }, { -9695, 10, -4 }, { -19092, 10, -4 }, { -12092, 10, -4 }, { 29299, 10, -4 }, { 3021, 10, -3 }, { -18004, 10, -4 }, { -29349, 10, -4 }, { 18492, 10, -4 }, { -2559, 10, -3 }, { 12791, 10, -4 }, { -9256, 10, -4 }, { -507, 10, -3 }, { -2208, 10, -3 }, { -9407, 10, -4 }, { 26432, 10, -4 }, { 24795, 10, -4 }, { 40183, 10, -4 }, { 41138, 10, -4 }, { 27002, 10, -4 }, { 26839, 10, -4 }, { -20079, 10, -4 } }, z { { -17071, 10, -4 }, { -11734, 10, -4 }, { -1547, 10, -4 }, { 6041, 10, -4 }, { -10918, 10, -4 }, { -3262, 10, -4 }, { 1217, 10, -4 }, { 4065, 10, -4 }, { 5841, 10, -4 }, { 959, 10, -4 }, { -4656, 10, -4 }, { -8845, 10, -4 }, { 667, 10, -3 }, { -2181, 10, -4 }, { 3674, 10, -4 }, { -483, 10, -3 }, { 11729, 10, -4 }, { -1003, 10, -3 }, { 1119, 10, -3 }, { 10249, 10, -4 }, { 13695, 10, -4 }, { -257, 10, -4 }, { 10019, 10, -4 }, { -8876, 10, -4 }, { 11039, 10, -4 }, { -4366, 10, -4 }, { 5578, 10, -4 }, { 20612, 10, -4 }, { -18768, 10, -4 }, { 19462, 10, -4 }, { 20696, 10, -4 }, { 415, 10, -3 }, { 9305, 10, -4 }, { 13376, 10, -4 }, { 9837, 10, -4 }, { 24057, 10, -4 }, { -1177, 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 "041A335600000001" }, { 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 { 602658, 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 { 35623, 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 { "1100329 8 17981333287316766561", "11578080 2 16806981335022203678", "11680986 33 18189340233136643747", "12236239 1 14261053360519502474", "12422481 6 18119781799159286520", "13140716 1 18334575742056837259", "14178342 30 17758110780195022091", "14223421 5 18192716867605042427", "14866123 147 16827003157980456859", "15420108 30 17984971855076734578", "15536298 74 18336265729819722715", "16945 1 18272936033228991359", "17357779 13 18267010674666644399", "17804303 29 18334296435964855195", "20510252 161 18047749300192982690", "20600515 1 18044929070226727468", "20691752 17 16950277434048046171", "20905425 154 18336553835988522910", "21029758 11 18340204081601740039", "21033648 29 17345172433917031107", "21041028 32 18343022151173078641", "22182313 1 17968923280426149021", "2297311 6 18267028250433182670", "23175994 123 18271528580872489879", "2334 1 18188492492454712503", "23402539 116 18336539400683263750", "23419403 2 18190716722715238484", "23557571 272 18124314909475305118", "23559900 14 18411418418687348469", "2748010 2 18187077386651080135", "3411729 13 18264202676878719256", "350125 39 18334300830054178061", "352729 6 16964336592890574691", "495365 180 18129649915622689497", "5104073 3 18336274526566971035", "5895379 119 16771857375991239409", "7364860 26 18341897453877924418", "81228 2 17905061260972095130", "84936 31 17846211194086184750", "9709674 26 18189339146615679275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42607, 10, -2 }, { 713, 10, -2 }, { 329, 10, -2 }, { 124, 10, -2 }, { 522, 10, -2 }, { 214, 10, -2 }, { 8, 10, -2 }, { -284, 10, -2 }, { -8, 10, -1 }, { -265, 10, -2 }, { -58, 10, -2 }, { -58, 10, -2 }, { 36, 10, -2 }, { 105, 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 { 93819, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2295, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 51, 59, 34, 27, 55, 41, 12, 53, 33, 23, 52, 10, 48, 29, 45, 3, 49, 9, 11, 47, 37, 58, 46, 54, 43, 57, 21, 4, 24, 35, 50, 38, 5, 22, 56, 2, 39, 6, 36, 40, 42, 30, 7, 44, 28, 17, 8, 19, 15, 14, 18, 20, 16, 13, 25, 26, 31, 32 } } } } }, 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 { "31", "1 -0.57", "10 0.05", "11 -0.18", "12 0.65", "13 -0.11", "14 -0.15", "15 -0.15", "16 0.63", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.57", "20 0.3", "21 0.3", "22 0.16", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.33", "30 0.15", "37 0.15", "4 -0.66", "5 -0.62", "6 -0.24", "7 -0.05", "8 -0.2", "9 -0.15" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 acceptor", "5 3 6 7 8 9 rings", "6 3 8 11 13 14 15 rings", "6 5 10 17 18 19 22 rings" } } }, count { heavy-atom 22, 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 1 } } }