PC-Compounds ::= { { id { id cid 54690422 }, 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 }, element { o, o, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 17, 46, 14, 23, 25, 51, 9, 12, 14, 23, 24, 47, 24, 27, 9, 10, 29, 30, 31, 32, 11, 33, 34, 15, 35, 36, 13, 18, 17, 19, 16, 20, 37, 38, 17, 23, 21, 39, 22, 40, 41, 42, 43, 22, 44, 45, 25, 26, 28, 48, 28, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -16996, 10, -4 }, { 4172, 10, -4 }, { -23251, 10, -4 }, { -3972, 10, -3 }, { 17634, 10, -4 }, { -27576, 10, -4 }, { -46614, 10, -4 }, { 36701, 10, -4 }, { 29915, 10, -4 }, { 49436, 10, -4 }, { 5565, 10, -3 }, { 18614, 10, -4 }, { 6868, 10, -4 }, { 5347, 10, -4 }, { 68257, 10, -4 }, { -7089, 10, -4 }, { -6248, 10, -4 }, { 3107, 10, -3 }, { 7864, 10, -4 }, { 74067, 10, -4 }, { 31879, 10, -4 }, { 20273, 10, -4 }, { -20221, 10, -4 }, { -40528, 10, -4 }, { -46176, 10, -4 }, { -5889, 10, -3 }, { -58962, 10, -4 }, { -65474, 10, -4 }, { 39137, 10, -4 }, { 29632, 10, -4 }, { 36651, 10, -4 }, { 27497, 10, -4 }, { 56684, 10, -4 }, { 4707, 10, -3 }, { 48242, 10, -4 }, { 58086, 10, -4 }, { 75881, 10, -4 }, { 65961, 10, -4 }, { 40501, 10, -4 }, { -911, 10, -4 }, { 66837, 10, -4 }, { 76815, 10, -4 }, { 83045, 10, -4 }, { 41578, 10, -4 }, { 20844, 10, -4 }, { -15376, 10, -4 }, { -23399, 10, -4 }, { -63776, 10, -4 }, { -63665, 10, -4 }, { -75388, 10, -4 }, { -45399, 10, -4 } }, y { { -25299, 10, -4 }, { 12738, 10, -4 }, { 3029, 10, -4 }, { 5222, 10, -4 }, { -428, 10, -3 }, { 248, 10, -3 }, { 12044, 10, -4 }, { 9411, 10, -4 }, { 2722, 10, -4 }, { 16953, 10, -4 }, { 24034, 10, -4 }, { -17056, 10, -4 }, { -23823, 10, -4 }, { 1736, 10, -4 }, { 31984, 10, -4 }, { -568, 10, -3 }, { -17693, 10, -4 }, { -23041, 10, -4 }, { -36414, 10, -4 }, { 39612, 10, -4 }, { -35519, 10, -4 }, { -4221, 10, -3 }, { 448, 10, -4 }, { 8116, 10, -4 }, { 9279, 10, -4 }, { 14828, 10, -4 }, { 17391, 10, -4 }, { 18988, 10, -4 }, { 2161, 10, -4 }, { 16467, 10, -4 }, { -4129, 10, -4 }, { 10477, 10, -4 }, { 9934, 10, -4 }, { 24338, 10, -4 }, { 30842, 10, -4 }, { 16626, 10, -4 }, { 25156, 10, -4 }, { 39125, 10, -4 }, { -18386, 10, -4 }, { -42154, 10, -4 }, { 46836, 10, -4 }, { 3277, 10, -3 }, { 45079, 10, -4 }, { -39995, 10, -4 }, { -51946, 10, -4 }, { -28196, 10, -4 }, { -244, 10, -4 }, { 15971, 10, -4 }, { 20475, 10, -4 }, { 23342, 10, -4 }, { 6921, 10, -4 } }, z { { 2461, 10, -4 }, { -17061, 10, -4 }, { -2212, 10, -3 }, { 25896, 10, -4 }, { -8887, 10, -4 }, { 1024, 10, -4 }, { -9358, 10, -4 }, { -705, 10, -4 }, { -1262, 10, -3 }, { -4677, 10, -4 }, { 7389, 10, -4 }, { -2566, 10, -4 }, { 1071, 10, -4 }, { -11615, 10, -4 }, { 3927, 10, -4 }, { -7671, 10, -4 }, { -1663, 10, -4 }, { 118, 10, -4 }, { 7307, 10, -4 }, { 15731, 10, -4 }, { 6302, 10, -4 }, { 99, 10, -2 }, { -10532, 10, -4 }, { 2057, 10, -4 }, { 14656, 10, -4 }, { 15601, 10, -4 }, { -8045, 10, -4 }, { 4081, 10, -4 }, { 7128, 10, -4 }, { 3857, 10, -4 }, { -17895, 10, -4 }, { -19992, 10, -4 }, { -897, 10, -3 }, { -12431, 10, -4 }, { 11767, 10, -4 }, { 15105, 10, -4 }, { -6, 10, -4 }, { -4073, 10, -4 }, { -2552, 10, -4 }, { 10167, 10, -4 }, { 1965, 10, -3 }, { 2382, 10, -3 }, { 12684, 10, -4 }, { 826, 10, -3 }, { 14675, 10, -4 }, { 11597, 10, -4 }, { 9902, 10, -4 }, { 25238, 10, -4 }, { -17324, 10, -4 }, { 4577, 10, -4 }, { 33607, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342827600000002" }, { 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 { 755678, 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 { 55854, 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 18127971914760729261", "11059845 2 12830584283148849079", "11112241 14 18407763629705809009", "11135609 127 18194392296267941589", "11135609 201 18270399524154174778", "11578080 2 18413111683774578058", "12236239 1 17915450598473486503", "12390115 104 18267029530206050422", "12422481 6 17676206888053304462", "12596602 18 18202571653244255395", "12988421 55 18263346131935863300", "13402501 40 17097792162207447699", "13533116 47 18117286856882986459", "13540713 4 17533205371785450365", "13540713 5 18270097089832687222", "13955234 65 18190180087931805834", "14415360 78 18122605400353479308", "14565420 104 18410013238912028296", "14739800 52 18130501959529600816", "14790565 3 17536346908323334172", "15320294 125 13767921343215968513", "15475509 35 16154551948453789946", "15475509 84 17906737994592882937", "15684973 49 18051983816299156662", "17913733 40 18334577931967976956", "19438510 23 17988364866450813432", "1979834 28 17968106295467318084", "21033648 29 18335426833013881724", "22122407 14 18126016957870426881", "22182313 1 17459180785815822935", "23559900 14 16951988145592975423", "23845131 108 18334297595189859354", "24180151 40 17973699644774354962", "249999 5 18335139739935124114", "283562 15 18049151473740038390", "2838139 119 17203058434460935560", "3178227 256 18187927219536206234", "3411729 13 18410573964056474822", "3421961 26 17897172312277127047", "38570 142 18201168701960927764", "5104073 3 18260550030210127883", "5385378 56 18335419050464199148", "563151 74 18408610244847696073", "6679774 75 17385452038180266626", "9896288 288 17900260008049656762" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53781, 10, -2 }, { 1607, 10, -2 }, { 497, 10, -2 }, { 163, 10, -2 }, { 43, 10, -2 }, { 314, 10, -2 }, { -21, 10, -2 }, { -2547, 10, -2 }, { -666, 10, -2 }, { 968, 10, -2 }, { -25, 10, -1 }, { -121, 10, -2 }, { -66, 10, -2 }, { 81, 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 { 114686, 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 { 2957, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 46, 35, 42, 52, 31, 58, 83, 60, 85, 64, 25, 82, 7, 54, 53, 24, 57, 63, 77, 67, 79, 65, 47, 39, 23, 78, 41, 51, 59, 19, 30, 71, 37, 87, 74, 32, 34, 70, 68, 76, 86, 38, 13, 16, 80, 72, 20, 56, 69, 36, 73, 9, 55, 21, 44, 43, 66, 11, 18, 6, 61, 33, 81, 75, 22, 40, 14, 84, 45, 15, 27, 26, 8, 12, 49, 10, 28, 3, 50, 62, 48, 17, 29, 1, 4, 5 } } } } }, 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 { "33", "1 -0.53", "12 0.12", "13 0.03", "14 0.62", "16 0.03", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 0.62", "24 0.43", "25 0.08", "26 -0.15", "27 0.16", "28 -0.15", "3 -0.57", "39 0.15", "4 -0.53", "40 0.15", "44 0.15", "45 0.15", "46 0.45", "47 0.37", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.45", "6 -0.55", "7 -0.62", "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 { 8, 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 { "11", "1 1 donor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 donor", "1 6 donor", "1 7 acceptor", "4 8 10 11 15 hydrophobe", "6 12 13 18 19 21 22 rings", "6 5 12 13 14 16 17 rings", "6 7 24 25 26 27 28 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 22 } } }