PC-Compounds ::= { { id { id cid 70714936 }, 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, 52, 53, 54 }, element { o, o, o, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 14, 44, 23, 25, 24, 26, 10, 13, 16, 16, 18, 16, 19, 19, 47, 48, 9, 10, 11, 14, 12, 27, 28, 29, 30, 15, 31, 32, 13, 33, 34, 35, 36, 37, 38, 17, 39, 40, 41, 42, 43, 20, 21, 20, 22, 23, 45, 24, 46, 24, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, double, single, single, 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, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 14, parity any, type tetrahedral } }, 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, 52, 53, 54 }, conformers { { x { { -30715, 10, -4 }, { 42175, 10, -4 }, { 57489, 10, -4 }, { -17232, 10, -4 }, { 2262, 10, -4 }, { 3206, 10, -4 }, { 23896, 10, -4 }, { -38551, 10, -4 }, { -46008, 10, -4 }, { -24437, 10, -4 }, { -46457, 10, -4 }, { -37915, 10, -4 }, { -23963, 10, -4 }, { -37509, 10, -4 }, { -60312, 10, -4 }, { -3252, 10, -4 }, { -682, 10, -2 }, { 15693, 10, -4 }, { 16634, 10, -4 }, { 23554, 10, -4 }, { 22263, 10, -4 }, { 3759, 10, -3 }, { 36218, 10, -4 }, { 43893, 10, -4 }, { 45084, 10, -4 }, { 64593, 10, -4 }, { -55532, 10, -4 }, { -4831, 10, -3 }, { -19025, 10, -4 }, { -25231, 10, -4 }, { -47391, 10, -4 }, { -4111, 10, -3 }, { -43215, 10, -4 }, { -3709, 10, -3 }, { -24591, 10, -4 }, { -18494, 10, -4 }, { -47107, 10, -4 }, { -31517, 10, -4 }, { -5995, 10, -3 }, { -66157, 10, -4 }, { -63158, 10, -4 }, { -78157, 10, -4 }, { -69457, 10, -4 }, { -29946, 10, -4 }, { 16412, 10, -4 }, { 43256, 10, -4 }, { 18278, 10, -4 }, { 32368, 10, -4 }, { 49867, 10, -4 }, { 51958, 10, -4 }, { 3587, 10, -3 }, { 7527, 10, -3 }, { 62584, 10, -4 }, { 62743, 10, -4 } }, y { { -18436, 10, -4 }, { -27585, 10, -4 }, { -4491, 10, -4 }, { 11058, 10, -4 }, { -1742, 10, -4 }, { 22239, 10, -4 }, { 33409, 10, -4 }, { -1785, 10, -4 }, { 11668, 10, -4 }, { -573, 10, -4 }, { -12612, 10, -4 }, { 23375, 10, -4 }, { 24016, 10, -4 }, { -6073, 10, -4 }, { -14343, 10, -4 }, { 10511, 10, -4 }, { -24875, 10, -4 }, { -2337, 10, -4 }, { 21284, 10, -4 }, { 9258, 10, -4 }, { -14564, 10, -4 }, { 8515, 10, -4 }, { -15386, 10, -4 }, { -3835, 10, -4 }, { -34534, 10, -4 }, { 7836, 10, -4 }, { 11568, 10, -4 }, { 13652, 10, -4 }, { -9985, 10, -4 }, { 714, 10, -4 }, { -9816, 10, -4 }, { -22194, 10, -4 }, { 32763, 10, -4 }, { 22531, 10, -4 }, { 2686, 10, -3 }, { 31942, 10, -4 }, { -682, 10, -3 }, { 1087, 10, -4 }, { -1771, 10, -3 }, { -5114, 10, -4 }, { -34587, 10, -4 }, { -2608, 10, -3 }, { -22024, 10, -4 }, { -20942, 10, -4 }, { -23714, 10, -4 }, { 17694, 10, -4 }, { 41771, 10, -4 }, { 34442, 10, -4 }, { -44027, 10, -4 }, { -28719, 10, -4 }, { -36633, 10, -4 }, { 5425, 10, -4 }, { 1442, 10, -3 }, { 12739, 10, -4 } }, z { { 1528, 10, -3 }, { 309, 10, -3 }, { 109, 10, -3 }, { -74, 10, -3 }, { 514, 10, -4 }, { -1653, 10, -4 }, { -2548, 10, -4 }, { 23, 10, -4 }, { -1299, 10, -4 }, { 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"043706380000000C" }, { 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 { 1122797, 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 { 50781, 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 16040803497383928304", "10595046 47 18411138034896406428", "10693767 8 18126266770770523215", "11135609 12 17677351513980992425", "11963148 33 18337381729965163558", "12107183 9 18126011455890505609", "12236239 1 17989491839519049201", "12596602 18 17275106158315519994", "12623949 98 17774449283072663358", "13533116 47 18339922735922311267", "13544653 18 18336551525427986156", "13583140 156 15123511355125062251", "13862211 1 18408318883204228130", "14341114 176 18339368452569717921", "14347332 77 18411415120912127093", "14790565 3 18194125346817767988", "14931854 50 18040992934426847131", "15196674 1 18338797806303570118", "15352361 1 18409449163318323121", "15361156 5 18261689068648184453", "15927050 60 17764870587132775828", "17492 89 18341330020126573119", "17844677 252 18342182150238615920", "17857418 61 18408321090311158921", "18681886 176 18341324587172369824", "200 152 18342736330106052793", "20028762 73 18272086144911237351", "20645477 70 18262230127148100957", "21267235 1 18411422847236467685", "221490 88 18334583468265464568", "22393880 68 17968079907842112581", "22950370 63 18339645517010336164", "23522609 53 18194433088934045012", "23559900 14 18410283710404468785", "23622692 118 18413103992152574205", "3004659 81 18114452466251475845", "314194 84 18410860962197799330", "335352 9 18193839241533983613", "350125 39 18411981377452828645", "4015057 19 18261955258306105273", "4073 2 18259992556671707618", "4214541 1 18410292484927643877", "46194498 28 17531242910980821197", "5104073 3 18269270175778717472", "7970288 3 18266735775328159502", "9709674 26 18407763642427043803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49754, 10, -2 }, { 1526, 10, -2 }, { 342, 10, -2 }, { 88, 10, -2 }, { 323, 10, -2 }, { 4, 10, -1 }, { 18, 10, -2 }, { 925, 10, -2 }, { -132, 10, -2 }, { -91, 10, -2 }, { -53, 10, -2 }, { 78, 10, -2 }, { 37, 10, -2 }, { -28, 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 { 1055286, 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 { 2776, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 12, 51, 89, 58, 85, 68, 81, 100, 30, 78, 33, 87, 103, 56, 96, 15, 86, 10, 55, 90, 77, 95, 98, 31, 84, 21, 65, 38, 93, 22, 24, 97, 82, 40, 71, 83, 57, 105, 73, 4, 45, 67, 36, 35, 102, 11, 5, 66, 61, 52, 17, 88, 74, 27, 59, 9, 69, 26, 44, 14, 47, 19, 39, 13, 60, 79, 54, 6, 80, 28, 62, 43, 18, 1, 64, 72, 91, 7, 46, 49, 8, 48, 2, 94, 34, 20, 32, 29, 76, 63, 50, 42, 41, 92, 101, 75, 25, 53, 37, 16, 3, 70, 104, 23, 99 } } } } }, 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 { "24", "1 -0.68", "10 0.37", "13 0.37", "14 0.28", "16 0.72", "18 0.31", "19 0.41", "2 -0.36", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.28", "26 0.28", "3 -0.36", "4 -0.84", "44 0.4", "45 0.15", "46 0.15", "47 0.4", "48 0.4", "5 -0.62", "6 -0.62", "7 -0.9" } }, { 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 { 72, 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 { "10", "1 1 acceptor", "1 1 donor", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 7 donor", "4 4 5 6 16 cation", "6 18 20 21 22 23 24 rings", "6 4 8 9 10 12 13 rings", "6 5 6 16 18 19 20 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }