PC-Compounds ::= { { id { id cid 59069172 }, 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 { 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 5, 8, 9, 6, 7, 10, 11, 12, 6, 26, 27, 28, 29, 12, 14, 15, 30, 31, 16, 32, 33, 11, 13, 17, 18, 34, 35, 19, 36, 37, 38, 39, 40, 41, 42, 20, 43, 21, 22, 20, 44, 45, 23, 46, 24, 47, 25, 48, 25, 49, 50 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 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 }, conformers { { x { { -6708, 10, -4 }, { 3979, 10, -3 }, { 6723, 10, -4 }, { -13792, 10, -4 }, { 29235, 10, -4 }, { 17297, 10, -4 }, { 7978, 10, -4 }, { 52676, 10, -4 }, { 36623, 10, -4 }, { -4495, 10, -4 }, { -14948, 10, -4 }, { -2364, 10, -4 }, { -27186, 10, -4 }, { 19146, 10, -4 }, { 56174, 10, -4 }, { 47226, 10, -4 }, { -1403, 10, -4 }, { -36556, 10, -4 }, { 19988, 10, -4 }, { 9714, 10, -4 }, { -39967, 10, -4 }, { -41866, 10, -4 }, { -48691, 10, -4 }, { -50589, 10, -4 }, { -54002, 10, -4 }, { 3241, 10, -3 }, { 26113, 10, -4 }, { 20065, 10, -4 }, { 13099, 10, -4 }, { 60734, 10, -4 }, { 5285, 10, -3 }, { 27154, 10, -4 }, { 35552, 10, -4 }, { -24107, 10, -4 }, { -32362, 10, -4 }, { 27377, 10, -4 }, { 6694, 10, -3 }, { 53938, 10, -4 }, { 51247, 10, -4 }, { 43534, 10, -4 }, { 4958, 10, -3 }, { 56466, 10, -4 }, { -9387, 10, -4 }, { 2866, 10, -3 }, { 10342, 10, -4 }, { -35906, 10, -4 }, { -39387, 10, -4 }, { -51347, 10, -4 }, { -5474, 10, -3 }, { -60798, 10, -4 } }, y { { -16446, 10, -4 }, { -16105, 10, -4 }, { 1246, 10, -4 }, { 17945, 10, -4 }, { -768, 10, -3 }, { -7364, 10, -4 }, { 15384, 10, -4 }, { -12899, 10, -4 }, { -30268, 10, -4 }, { -4486, 10, -4 }, { 5112, 10, -4 }, { 23374, 10, -4 }, { -809, 10, -4 }, { 2155, 10, -3 }, { 1764, 10, -4 }, { -39173, 10, -4 }, { 37337, 10, -4 }, { -6201, 10, -4 }, { 35461, 10, -4 }, { 43361, 10, -4 }, { -19726, 10, -4 }, { 2307, 10, -4 }, { -24743, 10, -4 }, { -2708, 10, -4 }, { -16234, 10, -4 }, { 2596, 10, -4 }, { -11226, 10, -4 }, { -4113, 10, -4 }, { -17398, 10, -4 }, { -18508, 10, -4 }, { -1538, 10, -3 }, { -328, 10, -2 }, { -32788, 10, -4 }, { -8534, 10, -4 }, { 6904, 10, -4 }, { 15914, 10, -4 }, { 3139, 10, -4 }, { 5273, 10, -4 }, { 8293, 10, -4 }, { -49481, 10, -4 }, { -36101, 10, -4 }, { -39444, 10, -4 }, { 43612, 10, -4 }, { 40108, 10, -4 }, { 54183, 10, -4 }, { -26475, 10, -4 }, { 12886, 10, -4 }, { -35274, 10, -4 }, { 392, 10, -3 }, { -20138, 10, -4 } }, z { { -6323, 10, -4 }, { 2224, 10, -4 }, { 1027, 10, -4 }, { -8987, 10, -4 }, { -3248, 10, -4 }, { 6183, 10, -4 }, { 2058, 10, -4 }, { -3948, 10, -4 }, { 28, 10, -3 }, { -4861, 10, -4 }, { -9931, 10, -4 }, { -3, 10, -1 }, { -16348, 10, -4 }, { 7929, 10, -4 }, { -2054, 10, -4 }, { 6533, 10, -4 }, { -2123, 10, -4 }, { -5972, 10, -4 }, { 8743, 10, -4 }, { 372, 10, -3 }, { -6005, 10, -4 }, { 3721, 10, -4 }, { 3654, 10, -4 }, { 13381, 10, -4 }, { 13347, 10, -4 }, { -4907, 10, -4 }, { -13175, 10, -4 }, { 16285, 10, -4 }, { 7429, 10, -4 }, { 897, 10, -4 }, { -14635, 10, -4 }, { 5152, 10, -4 }, { -10349, 10, -4 }, { -23488, 10, -4 }, { -22185, 10, -4 }, { 12198, 10, -4 }, { -3611, 10, -4 }, { 8081, 10, -4 }, { -9323, 10, -4 }, { 6993, 10, -4 }, { 16781, 10, -4 }, { 678, 10, -4 }, { -6021, 10, -4 }, { 13347, 10, -4 }, { 4353, 10, -4 }, { -13492, 10, -4 }, { 3848, 10, -4 }, { 363, 10, -3 }, { 20917, 10, -4 }, { 20866, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "038552F400000007" }, { 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 { 635281, 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 { 30476, 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 17765140679654738552", "10622 236 17557114484651342519", "11045515 52 18187645748163457612", "11763715 3 18119835546442935636", "12107183 9 18270694082471570777", "12166972 35 17894635838542633068", "12422481 6 17417254204098904198", "12553582 1 18341319033790166542", "12788726 201 18191589653581002490", "13103583 49 18200607921029385619", "13140716 1 17692522729634004200", "13533116 47 18193560185019356291", "13911852 28 18410853231315084959", "13955234 65 18124877008481590777", "14251757 5 18046617902744040101", "14251764 30 18408888412457378970", "14363568 33 18340483473656774048", "14739800 52 16915376839102115769", "14787075 74 18186524315096208586", "14790565 3 17760932144249616604", "14950920 106 18052006828945139819", "14955137 171 18343029895019894070", "15042514 8 18051976918032883152", "15475509 84 18130801031668149913", "15527383 91 18412831295941057065", "15927050 60 17693378159124449284", "17492 89 18267024045681182107", "1813 80 18200888304525000084", "18785283 64 18192145125832733384", "20028762 73 17116911972875305583", "20101258 96 18340488846555340376", "20603629 256 18267589185830008481", "20739085 24 18342184405054339221", "21029758 27 18412824668426854364", "21041028 32 18343023280939699673", "21049683 271 18262808496308818188", "21365058 27 17686633745561390500", "22182313 1 18192403407643342980", "22950370 63 18410296886757393366", "23559900 14 18410002274314059195", "23566358 27 18195527232030970997", "3117164 225 18341619205170986577", "314194 84 18410571807714393214", "3421961 26 18339360867667762841", "3737641 26 18339365154272549074", "4409770 3 17829606163441528925", "458136 41 17977103784012434325", "5104073 3 18197489628912497842", "59444896 2 17761825836770687076", "621550 5 18040716944059661373", "6371380 46 18259702282014012379", "6442390 28 17401209370317437713", "7097593 13 18199467852056802413", "7164475 11 18195243318183008838", "7495541 125 18336266837778977374", "79837 15 17189253795322098768" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49368, 10, -2 }, { 1166, 10, -2 }, { 498, 10, -2 }, { 111, 10, -2 }, { 139, 10, -2 }, { 316, 10, -2 }, { 2, 10, -2 }, { -1276, 10, -2 }, { -244, 10, -2 }, { -5, 10, 0 }, { -108, 10, -2 }, { 105, 10, -2 }, { -3, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1047172, 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 { 2754, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 40, 29, 36, 25, 83, 49, 55, 34, 8, 63, 35, 14, 67, 84, 26, 44, 13, 74, 41, 16, 53, 45, 73, 52, 81, 31, 50, 76, 64, 23, 82, 24, 70, 47, 57, 54, 39, 21, 61, 65, 43, 30, 78, 58, 80, 68, 56, 77, 38, 18, 12, 27, 46, 9, 37, 10, 69, 28, 17, 71, 51, 72, 79, 19, 6, 2, 66, 3, 33, 4, 32, 15, 48, 11, 59, 75, 62, 60, 5, 20, 1, 22, 42 } } } } }, 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 { "32", "1 -0.57", "10 0.63", "11 0.39", "12 0.18", "13 0.2", "14 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.48", "36 0.15", "4 -0.63", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "6 0.3", "7 0.12", "8 0.27", "9 0.27" } }, { 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 { "6", "1 1 acceptor", "1 2 cation", "1 4 acceptor", "6 18 21 22 23 24 25 rings", "6 3 4 7 10 11 12 rings", "6 7 12 14 17 19 20 rings" } } }, count { heavy-atom 25, 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 } } }