PC-Compounds ::= { { id { id cid 51625381 }, 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, 61, 62 }, element { o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 21, 30, 23, 31, 29, 32, 10, 11, 12, 13, 14, 17, 8, 16, 20, 9, 16, 9, 13, 34, 35, 14, 36, 37, 15, 16, 33, 38, 39, 40, 41, 18, 19, 42, 43, 44, 21, 45, 22, 46, 24, 47, 48, 23, 23, 49, 25, 26, 27, 50, 28, 51, 29, 52, 29, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 15, bottom 16, below 33, 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, 61, 62 }, conformers { { x { { 1017, 10, -3 }, { -9973, 10, -4 }, { -5553, 10, -3 }, { 24384, 10, -4 }, { 45779, 10, -4 }, { 465, 10, -4 }, { 12665, 10, -4 }, { 289, 10, -4 }, { 7764, 10, -4 }, { 2919, 10, -3 }, { 26259, 10, -4 }, { 10359, 10, -4 }, { 43894, 10, -4 }, { 40959, 10, -4 }, { 492, 10, -3 }, { 8025, 10, -4 }, { 5981, 10, -3 }, { 10054, 10, -4 }, { -5193, 10, -4 }, { -6674, 10, -4 }, { 5073, 10, -4 }, { -10174, 10, -4 }, { -504, 10, -3 }, { -19698, 10, -4 }, { -21998, 10, -4 }, { -29441, 10, -4 }, { -3404, 10, -3 }, { -41484, 10, -4 }, { -43783, 10, -4 }, { 20485, 10, -4 }, { -20302, 10, -4 }, { -57215, 10, -4 }, { 4644, 10, -4 }, { 28732, 10, -4 }, { 23173, 10, -4 }, { 20024, 10, -4 }, { 23541, 10, -4 }, { 50157, 10, -4 }, { 4692, 10, -3 }, { 41811, 10, -4 }, { 47037, 10, -4 }, { 63232, 10, -4 }, { 66354, 10, -4 }, { 61093, 10, -4 }, { 18033, 10, -4 }, { -9216, 10, -4 }, { 29, 10, -4 }, { -8728, 10, -4 }, { -18002, 10, -4 }, { -14495, 10, -4 }, { -27867, 10, -4 }, { -35164, 10, -4 }, { -49044, 10, -4 }, { 29464, 10, -4 }, { 16922, 10, -4 }, { 2331, 10, -3 }, { -29317, 10, -4 }, { -16782, 10, -4 }, { -23036, 10, -4 }, { -67104, 10, -4 }, { -4988, 10, -3 }, { -57158, 10, -4 } }, y { { -41891, 10, -4 }, { -48222, 10, -4 }, { 6745, 10, -4 }, { 5549, 10, -4 }, { 15024, 10, -4 }, { 2214, 10, -3 }, { 7058, 10, -4 }, { 253, 10, -2 }, { 16039, 10, -4 }, { 19396, 10, -4 }, { 258, 10, -4 }, { 4679, 10, -4 }, { 20317, 10, -4 }, { 1182, 10, -4 }, { -9515, 10, -4 }, { 11021, 10, -4 }, { 15881, 10, -4 }, { -19355, 10, -4 }, { -12691, 10, -4 }, { 30081, 10, -4 }, { -32369, 10, -4 }, { -25705, 10, -4 }, { -35544, 10, -4 }, { 23865, 10, -4 }, { 21301, 10, -4 }, { 20675, 10, -4 }, { 15551, 10, -4 }, { 14925, 10, -4 }, { 12364, 10, -4 }, { -37815, 10, -4 }, { -50632, 10, -4 }, { 439, 10, -3 }, { 10473, 10, -4 }, { 23269, 10, -4 }, { 26045, 10, -4 }, { 5671, 10, -4 }, { -10337, 10, -4 }, { 14905, 10, -4 }, { 30856, 10, -4 }, { -2424, 10, -4 }, { -5462, 10, -4 }, { 26288, 10, -4 }, { 998, 10, -3 }, { 12342, 10, -4 }, { -16443, 10, -4 }, { -5199, 10, -4 }, { 31931, 10, -4 }, { 39888, 10, -4 }, { -27447, 10, -4 }, { 23742, 10, -4 }, { 22676, 10, -4 }, { 13824, 10, -4 }, { 12477, 10, -4 }, { -34579, 10, -4 }, { -30283, 10, -4 }, { -4662, 10, -3 }, { -44835, 10, -4 }, { -49041, 10, -4 }, { -61204, 10, -4 }, { -113, 10, -4 }, { -2815, 10, -4 }, { 13746, 10, -4 } }, z { { 15766, 10, -4 }, { -2314, 10, -4 }, { -1026, 10, -3 }, { -3719, 10, -4 }, { -20698, 10, -4 }, { 15866, 10, -4 }, { 25559, 10, -4 }, { 28891, 10, -4 }, { 3477, 10, -3 }, { -2915, 10, -4 }, { -17284, 10, -4 }, { 299, 10, -4 }, { -7136, 10, -4 }, { -21518, 10, -4 }, { -373, 10, -4 }, { 13932, 10, -4 }, { -24701, 10, -4 }, { 8076, 10, -4 }, { -9441, 10, -4 }, { 6209, 10, -4 }, { 7461, 10, -4 }, { -10057, 10, -4 }, { -1606, 10, -4 }, { 1815, 10, -4 }, { -11702, 10, -4 }, { 11274, 10, -4 }, { -15761, 10, -4 }, { 7217, 10, -4 }, { -6301, 10, -4 }, { 24733, 10, -4 }, { -11851, 10, -4 }, { -24233, 10, -4 }, { -7044, 10, -4 }, { 7322, 10, -4 }, { -9258, 10, -4 }, { -24533, 10, -4 }, { -17884, 10, -4 }, { 88, 10, -4 }, { -6829, 10, -4 }, { -31842, 10, -4 }, { -15224, 10, -4 }, { -2451, 10, -3 }, { -18184, 10, -4 }, { -34991, 10, -4 }, { 14809, 10, -4 }, { -16188, 10, -4 }, { -2252, 10, -4 }, { 10683, 10, -4 }, { -17357, 10, -4 }, { -19176, 10, -4 }, { 21835, 10, -4 }, { -2641, 10, -3 }, { 14628, 10, -4 }, { 19357, 10, -4 }, { 31845, 10, -4 }, { 30599, 10, -4 }, { -9589, 10, -4 }, { -221, 10, -2 }, { -11037, 10, -4 }, { -25582, 10, -4 }, { -2801, 10, -3 }, { -29926, 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 "0313BDA500000002" }, { 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 { 1044702, 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 { 50755, 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 { "11582403 64 17095522907082129836", "11991303 11 17970936507644295590", "12156800 1 18049140457005622640", "12160290 23 17617714020654829294", "12293681 25 17488463151760185072", "12788726 201 17974290125425399286", "13149001 5 18059016223339322928", "133893 2 17538875497721212168", "13911987 19 18187655716466469581", "15219648 60 18198041755084908519", "15463212 79 18187651353259081548", "15775530 1 17769093780465616248", "17138139 8 18131348587830378244", "17492 54 18334016103186240757", "17909252 39 16773239466385964036", "18603816 31 14687272300191394590", "19319366 153 17770242474111590345", "19958102 18 18339660957644619572", "20600515 1 16674967672178983230", "20739085 24 17832407710141856026", "21304303 282 17679302133824114472", "23559900 14 17830148244338659197", "244849 19 17273129331024665936", "3052486 1 18121477288532249441", "394222 165 18116163177231935570", "404807 78 17823700966220865323", "437795 70 17984982854530672271", "4409770 3 18197520582124582070", "44802255 64 17388292093693695190", "469060 322 17680742446458445977", "474144 1 18196083340360056503", "550186 7 16951714512646038832", "6823239 73 16630232620348972049" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61105, 10, -2 }, { 882, 10, -2 }, { 598, 10, -2 }, { 286, 10, -2 }, { 148, 10, -2 }, { 1055, 10, -2 }, { 142, 10, -2 }, { -789, 10, -2 }, { -901, 10, -2 }, { 71, 10, -2 }, { 132, 10, -2 }, { -147, 10, -2 }, { -93, 10, -2 }, { -25, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1300039, 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 { 3419, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 73, 18, 97, 119, 49, 21, 81, 66, 65, 75, 76, 72, 117, 55, 111, 28, 31, 79, 114, 118, 26, 110, 62, 89, 16, 69, 30, 100, 83, 60, 91, 99, 52, 67, 86, 13, 32, 105, 93, 47, 104, 50, 85, 59, 8, 96, 84, 27, 95, 58, 88, 107, 109, 51, 80, 61, 48, 23, 102, 116, 14, 46, 71, 103, 19, 15, 115, 12, 40, 1, 54, 77, 101, 94, 56, 20, 92, 57, 35, 106, 70, 112, 25, 34, 82, 29, 7, 24, 37, 90, 10, 120, 38, 33, 36, 78, 11, 74, 68, 98, 53, 41, 63, 4, 39, 108, 113, 87, 64, 22, 43, 45, 44, 42, 9, 6, 3, 17, 5 } } } } }, 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 { "38", "1 -0.36", "10 0.27", "11 0.27", "12 0.59", "13 0.27", "14 0.27", "15 -0.14", "16 0.01", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.4", "21 0.08", "22 -0.15", "23 0.08", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "4 -0.81", "45 0.15", "46 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.31", "7 -0.34", "8 -0.42" } }, { 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 { 92, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "3 6 7 16 cation", "5 6 7 8 9 16 rings", "6 15 18 19 21 22 23 rings", "6 24 25 26 27 28 29 rings", "6 4 5 10 11 13 14 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }