PC-Compounds ::= { { id { id cid 56840689 }, 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 }, element { f, f, f, f, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 31 }, aid2 { 25, 30, 30, 30, 18, 10, 11, 14, 12, 13, 15, 16, 18, 21, 16, 20, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 16, 40, 41, 17, 42, 43, 44, 45, 46, 19, 20, 22, 23, 25, 26, 24, 47, 27, 48, 27, 30, 28, 29, 49, 50, 31, 51, 31, 52, 53 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -1045, 10, -3 }, { 68339, 10, -4 }, { 65342, 10, -4 }, { 5927, 10, -3 }, { 14503, 10, -4 }, { -24229, 10, -4 }, { -45697, 10, -4 }, { -96, 10, -4 }, { 816, 10, -3 }, { -2211, 10, -3 }, { -38167, 10, -4 }, { -31762, 10, -4 }, { -47821, 10, -4 }, { -15039, 10, -4 }, { -54896, 10, -4 }, { -1501, 10, -4 }, { -69359, 10, -4 }, { 12125, 10, -4 }, { 23095, 10, -4 }, { 20703, 10, -4 }, { -10732, 10, -4 }, { 35707, 10, -4 }, { 31124, 10, -4 }, { 45999, 10, -4 }, { -15613, 10, -4 }, { -16184, 10, -4 }, { 43717, 10, -4 }, { -25947, 10, -4 }, { -26519, 10, -4 }, { 5944, 10, -3 }, { -31401, 10, -4 }, { -11905, 10, -4 }, { -23439, 10, -4 }, { -40455, 10, -4 }, { -39835, 10, -4 }, { -29445, 10, -4 }, { -3013, 10, -3 }, { -57903, 10, -4 }, { -46577, 10, -4 }, { -14364, 10, -4 }, { -1817, 10, -3 }, { -53222, 10, -4 }, { -53216, 10, -4 }, { -7258, 10, -3 }, { -71109, 10, -4 }, { -75905, 10, -4 }, { 3761, 10, -3 }, { 29468, 10, -4 }, { -12277, 10, -4 }, { 5159, 10, -3 }, { -29746, 10, -4 }, { -30709, 10, -4 }, { -39437, 10, -4 } }, y { { -13777, 10, -4 }, { 13635, 10, -4 }, { -7864, 10, -4 }, { 4895, 10, -4 }, { -20433, 10, -4 }, { 8088, 10, -4 }, { 21644, 10, -4 }, { -8253, 10, -4 }, { 11036, 10, -4 }, { 21081, 10, -4 }, { 6775, 10, -4 }, { 2294, 10, -3 }, { 8648, 10, -4 }, { 6338, 10, -4 }, { 2341, 10, -3 }, { 2859, 10, -4 }, { 22798, 10, -4 }, { -10886, 10, -4 }, { -1442, 10, -4 }, { 8981, 10, -4 }, { -17714, 10, -4 }, { -3083, 10, -4 }, { 17812, 10, -4 }, { 5786, 10, -4 }, { -20173, 10, -4 }, { -24429, 10, -4 }, { 16223, 10, -4 }, { -2935, 10, -3 }, { -33605, 10, -4 }, { 4127, 10, -4 }, { -36066, 10, -4 }, { 2181, 10, -3 }, { 29316, 10, -4 }, { 14083, 10, -4 }, { -32, 10, -2 }, { 1562, 10, -3 }, { 3292, 10, -3 }, { 7889, 10, -4 }, { 412, 10, -4 }, { 15387, 10, -4 }, { -1674, 10, -4 }, { 33279, 10, -4 }, { 15944, 10, -4 }, { 12604, 10, -4 }, { 29175, 10, -4 }, { 26386, 10, -4 }, { -1121, 10, -3 }, { 26036, 10, -4 }, { -22947, 10, -4 }, { 23255, 10, -4 }, { -3126, 10, -3 }, { -38894, 10, -4 }, { -43221, 10, -4 } }, z { { -20301, 10, -4 }, { -3338, 10, -4 }, { -461, 10, -3 }, { -21063, 10, -4 }, { -8804, 10, -4 }, { 8067, 10, -4 }, { -576, 10, -3 }, { 5104, 10, -4 }, { 16322, 10, -4 }, { 1571, 10, -4 }, { 12483, 10, -4 }, { -10187, 10, -4 }, { 728, 10, -4 }, { 19297, 10, -4 }, { -16979, 10, -4 }, { 13451, 10, -4 }, { -12369, 10, -4 }, { -144, 10, -3 }, { 1542, 10, -4 }, { 10497, 10, -4 }, { 3123, 10, -4 }, { -4311, 10, -4 }, { 13555, 10, -4 }, { -1182, 10, -4 }, { -9708, 10, -4 }, { 14065, 10, -4 }, { 7753, 10, -4 }, { -11599, 10, -4 }, { 12175, 10, -4 }, { -7426, 10, -4 }, { -657, 10, -4 }, { -2365, 10, -4 }, { 872, 10, -3 }, { 20361, 10, -4 }, { 16721, 10, -4 }, { -18045, 10, -4 }, { -14435, 10, -4 }, { 4929, 10, -4 }, { -6434, 10, -4 }, { 25473, 10, -4 }, { 26037, 10, -4 }, { -21467, 10, -4 }, { -24843, 10, -4 }, { -10032, 10, -4 }, { -3636, 10, -4 }, { -20391, 10, -4 }, { -11276, 10, -4 }, { 20475, 10, -4 }, { 24097, 10, -4 }, { 10324, 10, -4 }, { -21591, 10, -4 }, { 20685, 10, -4 }, { -2131, 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 "036351F100000001" }, { 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 { 915989, 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 { 35554, 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 18408605838100448133", "10674148 151 16415190145168613625", "107951 10 18334576841336947611", "11578080 2 18187370891610147702", "11991303 11 18333447638821540511", "12422481 6 18054247672096591083", "13150687 139 18336544898478260119", "13257819 37 18408316667117180501", "13540713 4 17986381403013507656", "13583140 156 18114756987632327144", "13911987 19 18338230467411115097", "14713325 29 18339082691447968651", "15131766 46 16299250041201674740", "15219462 58 17750786847226808891", "17357779 13 17913192450444910467", "17492 54 18130780110850061085", "17899979 129 17830445082424457029", "17980427 23 16588314860948112645", "17980427 26 16662032639907588995", "20642791 268 14851897919536282301", "20775438 99 15551022473783503109", "21033648 144 18201719578740726872", "21033648 29 18335695022934540233", "21279426 13 18272098188811359702", "21344244 181 17131824374673838655", "21521239 73 17275096206918700716", "21756936 100 17240483623883936200", "22182313 1 17631197271432191982", "22393880 68 18342737455566754626", "23227448 37 18337109068023129381", "23559900 14 17917990620541505872", "23576562 1 18262804089408953436", "238 59 18053090732555661843", "350125 39 18057899124204948834", "4015057 19 17275098474508517865", "4058900 60 18194120712336922649", "4258327 124 17968109654190058405", "44062 13 18341617048801738194", "44802255 64 18260557709627236750", "5104073 3 17917720149592618290", "513202 73 18266186208540045811", "59755656 520 18187075135845779711", "6086070 43 18131343129549372266", "6669772 16 18339362942485730463", "7237137 82 18198918078957731956" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58308, 10, -2 }, { 1381, 10, -2 }, { 37, 10, -1 }, { 171, 10, -2 }, { 121, 10, -1 }, { 271, 10, -2 }, { 5, 10, -2 }, { -1047, 10, -2 }, { 667, 10, -2 }, { -615, 10, -2 }, { 46, 10, -2 }, { -38, 10, -2 }, { -12, 10, -2 }, { 183, 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 { 1268651, 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 { 3182, 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 { 1, 22, 31, 27, 41, 38, 39, 16, 28, 33, 19, 21, 34, 18, 32, 29, 4, 26, 40, 13, 2, 35, 17, 23, 36, 8, 5, 25, 3, 14, 15, 6, 10, 20, 24, 12, 7, 11, 9, 37, 30 } } } } }, 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 { "37", "1 -0.19", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "14 0.33", "15 0.27", "16 0.45", "18 0.54", "19 0.09", "2 -0.34", "20 0.18", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 1.16", "31 -0.15", "4 -0.34", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.81", "7 -0.81", "8 -0.24", "9 -0.63" } }, { 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 { 62, 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 5 acceptor", "1 6 cation", "1 7 cation", "6 19 20 22 23 24 27 rings", "6 21 25 26 28 29 31 rings", "6 6 7 10 11 12 13 rings", "6 8 9 16 18 19 20 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 5 } } }