PC-Compounds ::= { { id { id cid 53301275 }, 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, 55, 56, 57, 58, 59, 60 }, element { o, o, o, o, n, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 17, 29, 15, 17, 28, 31, 7, 8, 15, 7, 9, 11, 17, 10, 32, 13, 14, 33, 12, 34, 35, 12, 21, 16, 22, 23, 18, 36, 37, 19, 38, 39, 16, 24, 20, 40, 41, 20, 42, 43, 44, 45, 25, 46, 27, 47, 26, 48, 28, 49, 26, 50, 51, 28, 52, 30, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 9, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 10, below 32, parity clockwise, 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, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -20444, 10, -4 }, { 13601, 10, -4 }, { -991, 10, -4 }, { -3339, 10, -3 }, { 14195, 10, -4 }, { -7523, 10, -4 }, { 7581, 10, -4 }, { 2809, 10, -3 }, { -13152, 10, -4 }, { 7157, 10, -4 }, { -1432, 10, -3 }, { -4666, 10, -4 }, { 36895, 10, -4 }, { 3007, 10, -3 }, { 7857, 10, -4 }, { -6862, 10, -4 }, { -8998, 10, -4 }, { 51589, 10, -4 }, { 44772, 10, -4 }, { 53535, 10, -4 }, { 16601, 10, -4 }, { -28359, 10, -4 }, { -7288, 10, -4 }, { -13323, 10, -4 }, { 13995, 10, -4 }, { 214, 10, -3 }, { -3474, 10, -3 }, { -27211, 10, -4 }, { -23101, 10, -4 }, { -36059, 10, -4 }, { -4765, 10, -3 }, { 12815, 10, -4 }, { 31245, 10, -4 }, { -11377, 10, -4 }, { -23757, 10, -4 }, { 34055, 10, -4 }, { 36425, 10, -4 }, { 24266, 10, -4 }, { 26425, 10, -4 }, { 5751, 10, -3 }, { 55382, 10, -4 }, { 48168, 10, -4 }, { 4591, 10, -3 }, { 511, 10, -2 }, { 64064, 10, -4 }, { 26049, 10, -4 }, { -34582, 10, -4 }, { -16426, 10, -4 }, { -7637, 10, -4 }, { 21305, 10, -4 }, { 33, 10, -3 }, { -45577, 10, -4 }, { -23965, 10, -4 }, { -14885, 10, -4 }, { -38404, 10, -4 }, { -35409, 10, -4 }, { -44336, 10, -4 }, { -51312, 10, -4 }, { -52034, 10, -4 }, { -50871, 10, -4 } }, y { { 18583, 10, -4 }, { -25607, 10, -4 }, { 7393, 10, -4 }, { -37937, 10, -4 }, { -2728, 10, -4 }, { 10041, 10, -4 }, { 10196, 10, -4 }, { -2658, 10, -4 }, { 22677, 10, -4 }, { 15906, 10, -4 }, { -2867, 10, -4 }, { 23174, 10, -4 }, { -8153, 10, -4 }, { -10535, 10, -4 }, { -14754, 10, -4 }, { -1434, 10, -3 }, { 1169, 10, -3 }, { -8676, 10, -4 }, { -1107, 10, -3 }, { -16515, 10, -4 }, { 15245, 10, -4 }, { -371, 10, -3 }, { 29903, 10, -4 }, { -26071, 10, -4 }, { 21877, 10, -4 }, { 29165, 10, -4 }, { -15387, 10, -4 }, { -26535, 10, -4 }, { 20872, 10, -4 }, { 28585, 10, -4 }, { -37766, 10, -4 }, { 17469, 10, -4 }, { 7688, 10, -4 }, { 31883, 10, -4 }, { 22141, 10, -4 }, { -18306, 10, -4 }, { -2329, 10, -4 }, { -5906, 10, -4 }, { -20828, 10, -4 }, { -13272, 10, -4 }, { 1535, 10, -4 }, { -998, 10, -4 }, { -17324, 10, -4 }, { -27071, 10, -4 }, { -16115, 10, -4 }, { 10334, 10, -4 }, { 4762, 10, -4 }, { 35596, 10, -4 }, { -35, 10, -1 }, { 21542, 10, -4 }, { 34328, 10, -4 }, { -15065, 10, -4 }, { 11257, 10, -4 }, { 26645, 10, -4 }, { 30512, 10, -4 }, { 38148, 10, -4 }, { 23013, 10, -4 }, { -30455, 10, -4 }, { -36283, 10, -4 }, { -47636, 10, -4 } }, z { { -22257, 10, -4 }, { 1669, 10, -4 }, { -27737, 10, -4 }, { 12153, 10, -4 }, { -1989, 10, -4 }, { -4644, 10, -4 }, { -815, 10, -4 }, { -5878, 10, -4 }, { 2615, 10, -4 }, { 13154, 10, -4 }, { -289, 10, -4 }, { 14961, 10, -4 }, { 5375, 10, -4 }, { -18851, 10, -4 }, { 978, 10, -4 }, { 2836, 10, -4 }, { -19543, 10, -4 }, { 127, 10, -3 }, { -22922, 10, -4 }, { -11677, 10, -4 }, { 23276, 10, -4 }, { 389, 10, -4 }, { 26782, 10, -4 }, { 708, 10, -3 }, { 35298, 10, -4 }, { 37035, 10, -4 }, { 4593, 10, -4 }, { 8042, 10, -4 }, { -36132, 10, -4 }, { -37464, 10, -4 }, { 12694, 10, -4 }, { -7185, 10, -4 }, { -7758, 10, -4 }, { -3092, 10, -4 }, { 5195, 10, -4 }, { 8284, 10, -4 }, { 14475, 10, -4 }, { -26926, 10, -4 }, { -1802, 10, -3 }, { 9266, 10, -4 }, { -36, 10, -4 }, { -25636, 10, -4 }, { -31849, 10, -4 }, { -9948, 10, -4 }, { -14684, 10, -4 }, { 22269, 10, -4 }, { -2378, 10, -4 }, { 28093, 10, -4 }, { 958, 10, -3 }, { 43334, 10, -4 }, { 46423, 10, -4 }, { 4907, 10, -4 }, { -41314, 10, -4 }, { -40516, 10, -4 }, { -47969, 10, -4 }, { -3217, 10, -3 }, { -32952, 10, -4 }, { 19982, 10, -4 }, { 2767, 10, -4 }, { 16171, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D501B00000001" }, { 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 { 983215, 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 { 40903, 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 { "10165383 225 18117559527251087413", "10721379 63 12975530800451689979", "107951 10 16764267318180230332", "1100329 8 17986696807957719233", "11443803 9 16951675896611321188", "11578080 2 18336259136718571068", "11582403 64 16541216240294468033", "12082328 90 17843992277586792742", "12156800 1 17533744252694599889", "12160290 23 17197976298586167024", "12788726 201 17914645871841454262", "13140716 1 18129959943293792026", "133893 2 16986286534347491040", "14022347 108 17315911350168648315", "14787075 74 17841712907391765305", "14863182 85 16468119903931306822", "15131766 46 15482373345060591458", "15420108 30 16840504572891172690", "15664445 248 17172648330542835013", "15878777 1 12694469141566024405", "16945 1 18336279954413835979", "17980427 23 16343163380094726691", "17980427 26 16840790441065753393", "19319366 153 17120021954409739777", "20600515 1 18197528223055881623", "22149856 69 17104205566757547029", "23419403 2 18199733903183753144", "244849 19 18056169553876042773", "266924 78 16966619165844242605", "3380486 145 17560222717932761610", "3552219 110 17904522728287280338", "376196 1 16758240061889057329", "469060 322 17316806206330281346", "484985 159 18124897667638683938", "497634 4 18195276393710091516", "57527295 17 17769907139986499341", "57527585 21 17846783984137222892", "59755656 520 17765738835786952016", "70251023 43 17130394978981775005" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60951, 10, -2 }, { 745, 10, -2 }, { 443, 10, -2 }, { 389, 10, -2 }, { 652, 10, -2 }, { 57, 10, -2 }, { -354, 10, -2 }, { -774, 10, -2 }, { -222, 10, -2 }, { -335, 10, -2 }, { 431, 10, -2 }, { -352, 10, -2 }, { 352, 10, -2 }, { 521, 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 { 1340452, 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 { 3271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 15, 4, 9, 12, 2, 14, 11, 13, 5, 7, 6, 10, 8 } } } } }, 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 -0.43", "10 -0.14", "11 -0.14", "12 -0.14", "15 0.54", "16 0.09", "17 0.66", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.57", "31 0.28", "4 -0.36", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "6 0.2", "7 0.44", "8 0.3", "9 0.14" } }, { 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 { 66, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 6 7 9 10 12 rings", "6 10 12 21 23 25 26 rings", "6 11 16 22 24 27 28 rings", "6 5 6 7 11 15 16 rings", "6 8 13 14 18 19 20 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }