PC-Compounds ::= { { id { id cid 68439164 }, 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, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25 }, aid2 { 16, 22, 25, 23, 25, 9, 10, 12, 11, 15, 16, 7, 8, 9, 26, 8, 27, 28, 29, 30, 31, 32, 11, 33, 34, 13, 35, 14, 36, 37, 14, 38, 39, 40, 41, 42, 43, 44, 17, 18, 45, 19, 46, 20, 21, 22, 47, 24, 48, 23, 24, 49, 50, 51 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 10, bottom 13, below 35, parity any, type tetrahedral }, planar { left 17, ltop 16, lbottom 45, right 18, rtop 19, rbottom 46, parity any, type planar } }, 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 { { 7766, 10, -4 }, { -59686, 10, -4 }, { -74804, 10, -4 }, { 47239, 10, -4 }, { 1168, 10, -3 }, { 6885, 10, -3 }, { 76612, 10, -4 }, { 74029, 10, -4 }, { 54165, 10, -4 }, { 32992, 10, -4 }, { 25684, 10, -4 }, { 49011, 10, -4 }, { 27498, 10, -4 }, { 42281, 10, -4 }, { 6759, 10, -4 }, { 3592, 10, -4 }, { -10865, 10, -4 }, { -19992, 10, -4 }, { -34535, 10, -4 }, { -39436, 10, -4 }, { -43356, 10, -4 }, { -53127, 10, -4 }, { -6176, 10, -3 }, { -57179, 10, -4 }, { -73416, 10, -4 }, { 73872, 10, -4 }, { 86699, 10, -4 }, { 71339, 10, -4 }, { 67018, 10, -4 }, { 82364, 10, -4 }, { 52372, 10, -4 }, { 50223, 10, -4 }, { 31979, 10, -4 }, { 28559, 10, -4 }, { 3022, 10, -3 }, { 44907, 10, -4 }, { 59634, 10, -4 }, { 22348, 10, -4 }, { 23222, 10, -4 }, { 43377, 10, -4 }, { 4732, 10, -3 }, { 9117, 10, -4 }, { -3961, 10, -4 }, { 11755, 10, -4 }, { -13515, 10, -4 }, { -16871, 10, -4 }, { -33068, 10, -4 }, { -39547, 10, -4 }, { -64015, 10, -4 }, { -78499, 10, -4 }, { -78278, 10, -4 } }, y { { -8118, 10, -4 }, { 19817, 10, -4 }, { 2794, 10, -4 }, { -279, 10, -4 }, { -1797, 10, -4 }, { 8698, 10, -4 }, { 20952, 10, -4 }, { 17941, 10, -4 }, { 8206, 10, -4 }, { 3275, 10, -4 }, { -5158, 10, -4 }, { -14464, 10, -4 }, { -20092, 10, -4 }, { -23485, 10, -4 }, { 3178, 10, -4 }, { -3667, 10, -4 }, { -26, 10, -3 }, { -6882, 10, -4 }, { -4654, 10, -4 }, { 7289, 10, -4 }, { -14585, 10, -4 }, { 8915, 10, -4 }, { -806, 10, -4 }, { -12687, 10, -4 }, { 15867, 10, -4 }, { -779, 10, -4 }, { 19579, 10, -4 }, { 29311, 10, -4 }, { 24283, 10, -4 }, { 14521, 10, -4 }, { 4883, 10, -4 }, { 18445, 10, -4 }, { 13833, 10, -4 }, { 2329, 10, -4 }, { -2907, 10, -4 }, { -16654, 10, -4 }, { -17122, 10, -4 }, { -23406, 10, -4 }, { -25951, 10, -4 }, { -33982, 10, -4 }, { -22363, 10, -4 }, { 13834, 10, -4 }, { 1679, 10, -4 }, { -2197, 10, -4 }, { 7695, 10, -4 }, { -14848, 10, -4 }, { 15328, 10, -4 }, { -23893, 10, -4 }, { -20319, 10, -4 }, { 15877, 10, -4 }, { 23213, 10, -4 } }, z { { 10609, 10, -4 }, { -5826, 10, -4 }, { 2073, 10, -4 }, { 358, 10, -4 }, { -11421, 10, -4 }, { 7329, 10, -4 }, { 11175, 10, -4 }, { -3297, 10, -4 }, { 10054, 10, -4 }, { -335, 10, -4 }, { -10875, 10, -4 }, { 3752, 10, -4 }, { -8142, 10, -4 }, { -6597, 10, -4 }, { -24321, 10, -4 }, { -92, 10, -4 }, { -157, 10, -3 }, { 5694, 10, -4 }, { 489, 10, -3 }, { -447, 10, -4 }, { 95, 10, -2 }, { -996, 10, -4 }, { 3514, 10, -4 }, { 8826, 10, -4 }, { -3854, 10, -4 }, { 8806, 10, -4 }, { 14878, 10, -4 }, { 15605, 10, -4 }, { -8582, 10, -4 }, { -9309, 10, -4 }, { 20361, 10, -4 }, { 9479, 10, -4 }, { -319, 10, -3 }, { 9633, 10, -4 }, { -2063, 10, -3 }, { 137, 10, -2 }, { 3972, 10, -4 }, { 923, 10, -4 }, { -16373, 10, -4 }, { -3642, 10, -4 }, { -16282, 10, -4 }, { -24995, 10, -4 }, { -25631, 10, -4 }, { -32446, 10, -4 }, { -8398, 10, -4 }, { 12411, 10, -4 }, { -3955, 10, -4 }, { 13645, 10, -4 }, { 12367, 10, -4 }, { -13565, 10, -4 }, { 2669, 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 "04144C7C00000001" }, { 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 { 663873, 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 { 35677, 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 { "10 15 18410572902967541650", "10753850 27 11891322159195902188", "10835480 77 18412825772491944657", "11315181 36 18131634483457246377", "11823591 26 17203322339243071486", "11991303 11 16486966336711467572", "12236239 1 17603592924152410183", "125118 31 18340769251921872024", "12596602 18 18407759227042629346", "12616971 3 16081096986879908655", "12838862 33 17531235138171625133", "13383665 225 17969805016022570692", "13403585 85 18334857212649188933", "13533116 47 17632297813815422814", "13685833 64 10881397634738456032", "13911987 19 16988843873992087933", "14251764 18 17240483641169072716", "14347424 109 18336259047320394802", "14840074 17 16558747910191401257", "14849402 71 17096377300853071676", "15183329 4 16660650635322226511", "15301273 46 18334297561657633310", "15461852 350 18201154451401877791", "15475509 35 17168693122037905666", "16989713 51 17701253874762331447", "17093844 174 17967532381422180409", "18335252 114 16988843895878842616", "20105231 36 12103560918828739309", "20157964 124 18273497849638055126", "20511986 3 18408879625128357907", "21130935 74 18187647964219168835", "21150785 3 14261351370813854048", "21315759 40 14273463587106164195", "21344244 246 10879453707146088452", "220451 1 13398636026642406767", "22224240 67 18336261345111937218", "23035841 295 10447931667835143501", "23081809 10 15625949694448871163", "23559900 14 18410571795593992785", "23569943 247 11527135298962288436", "23576562 1 16414618510285333513", "24771293 8 17749391516033037036", "300161 21 18272369780203275783", "3004659 81 17095819749303944734", "34797466 226 17917999343255852870", "4073 2 18260834816596243107", "4325135 7 14405188369721327361", "4340502 62 18411700993872545330", "4403749 210 18128531750904948470", "636775 72 18410573939005174241", "636775 8 13758064247870514205" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48692, 10, -2 }, { 2367, 10, -2 }, { 199, 10, -2 }, { 127, 10, -2 }, { 276, 10, -2 }, { 14, 10, -2 }, { -52, 10, -2 }, { -1309, 10, -2 }, { 512, 10, -2 }, { -196, 10, -2 }, { -4, 10, -2 }, { -66, 10, -2 }, { 1, 10, -2 }, { 226, 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 { 1032187, 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 { 2725, 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 { 1, 6, 66, 93, 31, 17, 105, 76, 49, 29, 37, 100, 61, 51, 75, 28, 72, 3, 107, 104, 80, 38, 58, 53, 5, 90, 96, 12, 95, 19, 85, 40, 42, 20, 9, 71, 91, 88, 18, 55, 14, 65, 13, 24, 2, 36, 82, 23, 74, 46, 101, 7, 30, 59, 99, 69, 98, 56, 15, 10, 45, 35, 79, 34, 62, 83, 84, 44, 39, 92, 41, 86, 27, 50, 57, 64, 97, 94, 47, 16, 11, 106, 67, 32, 4, 87, 22, 68, 8, 102, 52, 43, 89, 78, 54, 60, 63, 21, 25, 103, 48, 77, 81, 33, 73, 70, 26 } } } } }, 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 -0.57", "10 0.27", "11 0.3", "12 0.27", "15 0.3", "16 0.62", "17 -0.14", "18 -0.18", "19 0.03", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 0.56", "26 0.1", "27 0.1", "28 0.1", "29 0.1", "3 -0.36", "30 0.1", "4 -0.81", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "6 -0.19", "7 -0.2", "8 -0.2", "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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 2 3 22 23 25 rings", "6 19 20 21 22 23 24 rings", "6 4 10 11 12 13 14 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }