PC-Compounds ::= { { id { id cid 56932132 }, 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 { s, o, o, n, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 23, 27, 12, 28, 9, 11, 12, 6, 10, 13, 7, 17, 18, 28, 44, 14, 31, 32, 12, 33, 34, 15, 16, 17, 21, 22, 23, 19, 35, 20, 36, 24, 19, 20, 37, 38, 25, 39, 27, 40, 41, 26, 42, 26, 43, 45, 46, 29, 30, 47, 48, 49, 50, 51 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, 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, 51 }, conformers { { x { { -2004, 10, -4 }, { 14671, 10, -4 }, { -61837, 10, -4 }, { 2615, 10, -4 }, { 38555, 10, -4 }, { 49572, 10, -4 }, { 58077, 10, -4 }, { -44889, 10, -4 }, { 1742, 10, -4 }, { 27474, 10, -4 }, { -9606, 10, -4 }, { 14403, 10, -4 }, { 39618, 10, -4 }, { -2113, 10, -4 }, { -21982, 10, -4 }, { -8989, 10, -4 }, { 52226, 10, -4 }, { -33126, 10, -4 }, { -33742, 10, -4 }, { -20749, 10, -4 }, { 31071, 10, -4 }, { -13761, 10, -4 }, { 5187, 10, -4 }, { 56864, 10, -4 }, { 35816, 10, -4 }, { 48469, 10, -4 }, { -14923, 10, -4 }, { -58145, 10, -4 }, { -68018, 10, -4 }, { -82476, 10, -4 }, { -512, 10, -3 }, { 11314, 10, -4 }, { 29906, 10, -4 }, { 26707, 10, -4 }, { -23092, 10, -4 }, { 46, 10, -3 }, { -42932, 10, -4 }, { -20123, 10, -4 }, { 21299, 10, -4 }, { -20946, 10, -4 }, { 14375, 10, -4 }, { 66669, 10, -4 }, { 29538, 10, -4 }, { -4359, 10, -3 }, { 51861, 10, -4 }, { -22734, 10, -4 }, { -66302, 10, -4 }, { -6597, 10, -3 }, { -89227, 10, -4 }, { -84848, 10, -4 }, { -84483, 10, -4 } }, y { { -37692, 10, -4 }, { 10005, 10, -4 }, { 3595, 10, -4 }, { -8758, 10, -4 }, { -868, 10, -4 }, { -305, 10, -4 }, { 8077, 10, -4 }, { 18055, 10, -4 }, { -23386, 10, -4 }, { -9259, 10, -4 }, { -1862, 10, -4 }, { -1598, 10, -4 }, { 7138, 10, -4 }, { -29969, 10, -4 }, { -7562, 10, -4 }, { 10481, 10, -4 }, { 12778, 10, -4 }, { 11422, 10, -4 }, { -919, 10, -4 }, { 17122, 10, -4 }, { 9888, 10, -4 }, { -38004, 10, -4 }, { -2897, 10, -3 }, { 21769, 10, -4 }, { 18872, 10, -4 }, { 24713, 10, -4 }, { -42837, 10, -4 }, { 13947, 10, -4 }, { 24189, 10, -4 }, { 19936, 10, -4 }, { -25892, 10, -4 }, { -27555, 10, -4 }, { -14167, 10, -4 }, { -16838, 10, -4 }, { -16894, 10, -4 }, { 15081, 10, -4 }, { -5912, 10, -4 }, { 26704, 10, -4 }, { 5303, 10, -4 }, { -40221, 10, -4 }, { -2355, 10, -3 }, { 2635, 10, -3 }, { 2134, 10, -3 }, { 26994, 10, -4 }, { 31652, 10, -4 }, { -49152, 10, -4 }, { 33699, 10, -4 }, { 25703, 10, -4 }, { 2755, 10, -3 }, { 18522, 10, -4 }, { 10499, 10, -4 } }, z { { -24736, 10, -4 }, { 18654, 10, -4 }, { 4889, 10, -4 }, { 11385, 10, -4 }, { 8875, 10, -4 }, { 1654, 10, -3 }, { 10714, 10, -4 }, { -2704, 10, -4 }, { 12698, 10, -4 }, { 1271, 10, -3 }, { 7766, 10, -4 }, { 14465, 10, -4 }, { -2131, 10, -4 }, { -234, 10, -4 }, { 10752, 10, -4 }, { 1297, 10, -4 }, { -745, 10, -4 }, { 796, 10, -4 }, { 7268, 10, -4 }, { -2188, 10, -4 }, { -12785, 10, -4 }, { -1896, 10, -4 }, { -11874, 10, -4 }, { -10458, 10, -4 }, { -22405, 10, -4 }, { -21282, 10, -4 }, { -14743, 10, -4 }, { -555, 10, -4 }, { -5951, 10, -4 }, { -4121, 10, -4 }, { 20866, 10, -4 }, { 15986, 10, -4 }, { 22195, 10, -4 }, { 4887, 10, -4 }, { 16151, 10, -4 }, { -1431, 10, -4 }, { 9997, 10, -4 }, { -7285, 10, -4 }, { -1372, 10, -3 }, { 5892, 10, -4 }, { -13587, 10, -4 }, { -967, 10, -3 }, { -30933, 10, -4 }, { -7397, 10, -4 }, { -28932, 10, -4 }, { -18734, 10, -4 }, { -782, 10, -4 }, { -16611, 10, -4 }, { -8147, 10, -4 }, { 6476, 10, -4 }, { -9298, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0364B72400000001" }, { 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 { 814115, 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 { 40701, 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 { "105312 117 18272375307931557390", "10673678 19 18336548205798412297", "10906281 52 18335430024248403457", "11488393 25 18057054510218095755", "11621639 307 17463422959738603980", "117089 54 9582425818903982680", "11991303 11 18410289242111512143", "12788726 201 18049163564294243318", "13150687 139 18340215106962300094", "13257819 37 18343027722004273983", "13782708 43 10951749882311304833", "14117953 113 18335986368014622516", "14294032 229 18340494481742479787", "14747282 140 14424357500353214950", "15131766 46 15576420162193767340", "15276724 80 17979645850336718579", "15347590 135 9150880639227217494", "17980427 23 17749112214431116855", "1813 80 17337313434171604478", "19315092 285 13182469794237718236", "19319366 153 18113328704795346378", "20511986 3 18041834138437520732", "20554085 129 18272644632588251593", "21344244 181 17775013353421750486", "21344244 246 17772194098587800606", "21716022 299 16913977972279983758", "21781055 127 18058458608246597104", "22149856 69 18198915721669741585", "22620623 9 17844246452548913614", "23598288 3 18117565234919784338", "27425 322 17967253104751820307", "340366 18 18410857625689075518", "38695281 34 18410858746390105749", "4112364 45 16515984635081193981", "469060 322 13407913847053879394", "57359948 33 18120367658901093109", "6898599 12 18194967563301052236", "9658208 31 18129647716520150971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58459, 10, -2 }, { 1526, 10, -2 }, { 457, 10, -2 }, { 195, 10, -2 }, { 1626, 10, -2 }, { 624, 10, -2 }, { -61, 10, -2 }, { -2022, 10, -2 }, { -248, 10, -2 }, { 237, 10, -2 }, { -331, 10, -2 }, { -236, 10, -2 }, { 56, 10, -2 }, { -137, 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 { 125314, 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 { 3243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 7, 35, 68, 26, 15, 32, 85, 48, 105, 61, 74, 52, 112, 19, 115, 116, 58, 69, 64, 79, 46, 53, 9, 90, 23, 110, 71, 114, 82, 91, 47, 93, 28, 87, 97, 86, 38, 16, 96, 25, 31, 113, 21, 39, 92, 95, 54, 70, 99, 102, 104, 106, 77, 81, 94, 27, 62, 57, 18, 50, 20, 65, 49, 98, 13, 22, 60, 72, 108, 89, 111, 67, 76, 101, 59, 33, 109, 30, 3, 88, 56, 6, 24, 80, 42, 34, 75, 83, 55, 107, 4, 78, 40, 36, 44, 11, 100, 17, 43, 103, 41, 73, 66, 29, 2, 12, 118, 117, 51, 14, 37, 63, 10, 8, 84, 5, 45 } } } } }, 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 { "41", "1 -0.08", "10 0.32", "11 0.12", "12 0.57", "13 -0.15", "14 -0.18", "15 -0.15", "16 -0.15", "17 0.23", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.11", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.11", "28 0.57", "29 0.06", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "5 0.31", "6 -0.42", "7 -0.23", "8 -0.55", "9 0.48" } }, { 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 { 9, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 8 donor", "5 1 14 22 23 27 rings", "5 5 6 7 13 17 rings", "6 11 15 16 18 19 20 rings", "6 13 17 21 24 25 26 rings" } } }, count { heavy-atom 30, 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 3 } } }