PC-Compounds ::= { { id { id cid 69523084 }, 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 }, element { o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 23, 23, 24, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31 }, aid2 { 12, 13, 10, 11, 14, 4, 5, 15, 14, 20, 22, 25, 43, 19, 25, 25, 31, 24, 54, 55, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 16, 17, 18, 17, 40, 41, 19, 20, 26, 42, 22, 23, 29, 27, 24, 30, 28, 31, 45, 28, 44, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, 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, 52, 53, 54, 55 }, conformers { { x { { -66602, 10, -4 }, { -4261, 10, -3 }, { -23924, 10, -4 }, { -34757, 10, -4 }, { -25012, 10, -4 }, { 38554, 10, -4 }, { 17569, 10, -4 }, { 37018, 10, -4 }, { 25825, 10, -4 }, { -43151, 10, -4 }, { -52639, 10, -4 }, { -57365, 10, -4 }, { -66437, 10, -4 }, { -32505, 10, -4 }, { -11154, 10, -4 }, { -18956, 10, -4 }, { -8816, 10, -4 }, { -3618, 10, -4 }, { 10324, 10, -4 }, { -12678, 10, -4 }, { 42773, 10, -4 }, { 35517, 10, -4 }, { 39605, 10, -4 }, { 29183, 10, -4 }, { 30657, 10, -4 }, { 15639, 10, -4 }, { 25094, 10, -4 }, { 21927, 10, -4 }, { 5395, 10, -3 }, { 47409, 10, -4 }, { 29177, 10, -4 }, { -36552, 10, -4 }, { -40108, 10, -4 }, { -50326, 10, -4 }, { -52591, 10, -4 }, { -60237, 10, -4 }, { -58168, 10, -4 }, { -7391, 10, -3 }, { -69415, 10, -4 }, { -1736, 10, -3 }, { 975, 10, -4 }, { -10883, 10, -4 }, { 48173, 10, -4 }, { 19495, 10, -4 }, { 9789, 10, -4 }, { 13847, 10, -4 }, { 63512, 10, -4 }, { 52696, 10, -4 }, { 54459, 10, -4 }, { 42695, 10, -4 }, { 48285, 10, -4 }, { 5781, 10, -3 }, { 34244, 10, -4 }, { 18156, 10, -4 }, { 29756, 10, -4 } }, y { { -23835, 10, -4 }, { -10234, 10, -4 }, { 18976, 10, -4 }, { 10768, 10, -4 }, { 3161, 10, -3 }, { 6891, 10, -4 }, { 17188, 10, -4 }, { 29896, 10, -4 }, { -45996, 10, -4 }, { -20671, 10, -4 }, { -114, 10, -2 }, { -21711, 10, -4 }, { -12845, 10, -4 }, { -1271, 10, -4 }, { 15985, 10, -4 }, { -5641, 10, -4 }, { 3066, 10, -4 }, { 27279, 10, -4 }, { 28537, 10, -4 }, { 36553, 10, -4 }, { -17013, 10, -4 }, { -6448, 10, -4 }, { -30165, 10, -4 }, { -32753, 10, -4 }, { 18568, 10, -4 }, { 40773, 10, -4 }, { -9034, 10, -4 }, { -22185, 10, -4 }, { -1425, 10, -3 }, { -41493, 10, -4 }, { 40854, 10, -4 }, { -18599, 10, -4 }, { -3019, 10, -3 }, { -20301, 10, -4 }, { -2793, 10, -4 }, { -12675, 10, -4 }, { -30201, 10, -4 }, { -14818, 10, -4 }, { -3699, 10, -4 }, { -15729, 10, -4 }, { 54, 10, -4 }, { 46747, 10, -4 }, { 8636, 10, -4 }, { -1154, 10, -4 }, { 49855, 10, -4 }, { -24057, 10, -4 }, { -13976, 10, -4 }, { -4819, 10, -4 }, { -21751, 10, -4 }, { -44912, 10, -4 }, { -49972, 10, -4 }, { -38796, 10, -4 }, { 50007, 10, -4 }, { -47552, 10, -4 }, { -5394, 10, -3 } }, z { { 5759, 10, -4 }, { 869, 10, -4 }, { -4653, 10, -4 }, { -448, 10, -3 }, { -9306, 10, -4 }, { 1648, 10, -4 }, { -394, 10, -4 }, { 601, 10, -3 }, { -12026, 10, -4 }, { 11075, 10, -4 }, { -9688, 10, -4 }, { 16466, 10, -4 }, { -3388, 10, -4 }, { 253, 10, -4 }, { -464, 10, -4 }, { 5114, 10, -4 }, { 4596, 10, -4 }, { -2522, 10, -4 }, { 482, 10, -4 }, { -7976, 10, -4 }, { 3851, 10, -4 }, { -1653, 10, -4 }, { 454, 10, -4 }, { -845, 10, -3 }, { 2461, 10, -4 }, { 4012, 10, -4 }, { -10555, 10, -4 }, { -13953, 10, -4 }, { 13417, 10, -4 }, { 6352, 10, -4 }, { 6691, 10, -4 }, { 19566, 10, -4 }, { 6569, 10, -4 }, { -15661, 10, -4 }, { -16462, 10, -4 }, { 21979, 10, -4 }, { 23327, 10, -4 }, { -11137, 10, -4 }, { 188, 10, -3 }, { 8705, 10, -4 }, { 8116, 10, -4 }, { -111, 10, -2 }, { 4345, 10, -4 }, { -15476, 10, -4 }, { 4759, 10, -4 }, { -20982, 10, -4 }, { 8098, 10, -4 }, { 18824, 10, -4 }, { 21381, 10, -4 }, { 1562, 10, -3 }, { -512, 10, -4 }, { 8437, 10, -4 }, { 956, 10, -3 }, { -18445, 10, -4 }, { -7196, 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 "0424D68C00000001" }, { 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 { 1141615, 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 { 66108, 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 { "11070050 100 17487042621339505840", "11409948 41 18126548241499804791", "114674 6 18335987574757832130", "11828042 200 18194984954505687134", "11828532 37 17677619820804725907", "11963148 33 18046339996758883218", "12107183 9 18199483069321780697", "13150687 139 17827945106879524100", "1361 2 18124031492703468787", "140371 6 18044103581992812097", "14429380 30 18264770965619238738", "14725015 67 18334286552712624066", "14863182 85 18119818164157050188", "14866123 147 18193841432209897577", "15419008 42 18116970326547100821", "15927050 60 17765433536975037708", "16728300 4 17898818376496018008", "17492 89 18337107857011215402", "17909252 39 18335988643951585321", "19301676 85 17762609591488090223", "19301679 30 18338523036430276417", "19311894 1 17833552297345376282", "19315092 285 17917710257718432675", "1979834 28 18195244644542173473", "20775530 9 18341897359499446214", "21033650 10 16370994171257021029", "21133410 32 16519675687306038138", "21133410 58 18336818806282667151", "21279426 13 18187633718545389893", "21285901 2 17896030096048113621", "21315759 227 18261948527680765926", "21703447 108 18335128795973007658", "23559900 14 18195514893255249688", "23569914 152 17834357209467727967", "23572383 38 18052243012963939014", "24771750 20 17030515596988274653", "3117164 225 18198925629727017049", "3178227 256 18267869570091325928", "3421961 26 18411140281100914329", "345986 75 17846508049351579473", "404807 14 18124889954104254291", "404807 78 17462868780060387874", "437795 96 18046349901275318851", "4435113 14 17823711935155662427", "49967989 163 16687412477860654694", "50009960 94 17969758891593604626", "5104073 3 18341895199300306193", "5309563 4 18341052934690679014", "59755656 215 18263363762043468133", "613672 6 18124299524617354422", "6299153 45 18270976674408927273", "7399639 24 18267293412596725296", "9709674 26 18267018354379854084" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59225, 10, -2 }, { 1356, 10, -2 }, { 65, 10, -1 }, { 113, 10, -2 }, { 1671, 10, -2 }, { 183, 10, -2 }, { -4, 10, -2 }, { -1503, 10, -2 }, { -296, 10, -2 }, { -633, 10, -2 }, { 21, 10, -2 }, { 17, 10, -2 }, { -66, 10, -2 }, { 218, 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 { 1306238, 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 { 3164, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 46, 142, 58, 114, 160, 126, 22, 89, 28, 92, 97, 11, 91, 72, 74, 27, 104, 94, 137, 9, 140, 110, 29, 13, 141, 26, 59, 150, 164, 101, 87, 64, 120, 115, 88, 79, 159, 107, 154, 12, 65, 134, 8, 112, 148, 149, 49, 42, 135, 95, 67, 122, 151, 14, 21, 32, 61, 47, 33, 133, 161, 56, 153, 53, 69, 16, 116, 20, 163, 117, 66, 73, 7, 105, 48, 162, 86, 62, 84, 138, 156, 4, 18, 39, 36, 5, 146, 51, 152, 6, 93, 81, 158, 106, 25, 78, 43, 139, 131, 102, 45, 70, 31, 136, 77, 155, 15, 17, 124, 145, 76, 55, 57, 40, 129, 44, 111, 109, 50, 52, 99, 23, 113, 24, 118, 85, 121, 30, 10, 132, 108, 80, 125, 35, 123, 34, 63, 147, 54, 127, 143, 96, 19, 60, 144, 68, 75, 130, 128, 37, 3, 71, 157, 119, 41, 90, 103, 98, 82, 83, 100, 38, 2 } } } } }, 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 -0.56", "10 0.37", "11 0.37", "12 0.28", "13 0.28", "14 0.49", "15 -0.2", "16 -0.14", "17 -0.11", "18 -0.05", "19 0.36", "2 -0.79", "20 0.14", "21 -0.14", "22 0.1", "23 -0.14", "24 0.1", "25 0.72", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 0.77", "30 0.14", "31 0.16", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "5 -0.71", "53 0.15", "54 0.4", "55 0.4", "6 -0.6", "7 -0.62", "8 -0.62", "9 -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 { 52, 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 { "13", "1 1 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 9 cation", "1 9 donor", "3 2 4 14 cation", "4 6 7 8 25 cation", "5 3 5 15 18 20 rings", "6 1 2 10 11 12 13 rings", "6 21 22 23 24 27 28 rings", "6 3 4 14 15 16 17 rings", "6 7 8 19 25 26 31 rings" } } }, count { heavy-atom 31, 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 } } }