PC-Compounds ::= { { id { id cid 71294930 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 15 }, aid2 { 5, 24, 9, 26, 14, 15, 14, 6, 7, 16, 9, 17, 18, 8, 10, 11, 14, 19, 20, 12, 21, 13, 22, 13, 23, 25, 27, 28, 29 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 16, 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 }, conformers { { x { { -12032, 10, -4 }, { -37887, 10, -4 }, { 9327, 10, -4 }, { 19623, 10, -4 }, { -10909, 10, -4 }, { -24674, 10, -4 }, { -283, 10, -4 }, { 11507, 10, -4 }, { -24864, 10, -4 }, { -2419, 10, -4 }, { 21162, 10, -4 }, { 7236, 10, -4 }, { 19027, 10, -4 }, { 13997, 10, -4 }, { 11188, 10, -4 }, { -8066, 10, -4 }, { -28504, 10, -4 }, { -3201, 10, -3 }, { -17877, 10, -4 }, { -22231, 10, -4 }, { -11472, 10, -4 }, { 30391, 10, -4 }, { 5587, 10, -4 }, { -18668, 10, -4 }, { 26547, 10, -4 }, { -37583, 10, -4 }, { 6989, 10, -4 }, { 5914, 10, -4 }, { 21853, 10, -4 } }, y { { -5771, 10, -4 }, { 5648, 10, -4 }, { 20514, 10, -4 }, { 16728, 10, -4 }, { -93, 10, -4 }, { -332, 10, -4 }, { -776, 10, -3 }, { -1564, 10, -4 }, { 654, 10, -3 }, { -21259, 10, -4 }, { -8863, 10, -4 }, { -28561, 10, -4 }, { -22363, 10, -4 }, { 12516, 10, -4 }, { 3462, 10, -3 }, { 10364, 10, -4 }, { -10572, 10, -4 }, { 4579, 10, -4 }, { 1802, 10, -4 }, { 1712, 10, -3 }, { -26324, 10, -4 }, { -4145, 10, -4 }, { -39078, 10, -4 }, { -616, 10, -4 }, { -28049, 10, -4 }, { 10178, 10, -4 }, { 39614, 10, -4 }, { 38131, 10, -4 }, { 3697, 10, -3 } }, z { { -2444, 10, -3 }, { 14635, 10, -4 }, { 7557, 10, -4 }, { -1268, 10, -3 }, { -11379, 10, -4 }, { -4614, 10, -4 }, { -3855, 10, -4 }, { 284, 10, -4 }, { 8991, 10, -4 }, { -1062, 10, -4 }, { 7216, 10, -4 }, { 587, 10, -3 }, { 10009, 10, -4 }, { -2503, 10, -4 }, { 5971, 10, -4 }, { -12884, 10, -4 }, { -3668, 10, -4 }, { -11154, 10, -4 }, { 1595, 10, -3 }, { 8002, 10, -4 }, { -4288, 10, -4 }, { 10492, 10, -4 }, { 8022, 10, -4 }, { -29334, 10, -4 }, { 15401, 10, -4 }, { 23234, 10, -4 }, { 14741, 10, -4 }, { -2948, 10, -4 }, { 5337, 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 "043FDFD200000001" }, { 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 { 411654, 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 { 30447, 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 { "104564 63 17693373343843410000", "11086676 242 17909549454382872882", "13132413 78 18271231738798407856", "13898156 1 17702640255523201919", "14614273 12 17179372978012588134", "14817 1 16754112134212232887", "15501101 241 17895208649161047907", "16945 1 17967818206256899358", "17357990 137 17846785083221023617", "19765921 60 17478290551599614781", "20379382 53 18187373090553774975", "20510252 161 16823322598767028536", "20539784 86 18263385632512311603", "21041028 32 18122347874081606074", "21061003 4 18117548540070466882", "21524375 3 18197785603076268093", "22112679 90 17916568869721547086", "2748010 2 17831276330009237438", "298252 57 17488206913409951661", "31174 14 18334022670570336337", "430814 3 18044670912205668356", "568465 68 17895752872672119147", "68419 9 17773858947980052551", "6992083 37 17772164458733049703", "81228 2 17037520086666260874", "8988823 20 18266199317813286137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 28522, 10, -2 }, { 36, 10, -1 }, { 334, 10, -2 }, { 146, 10, -2 }, { 277, 10, -2 }, { 316, 10, -2 }, { 57, 10, -2 }, { -17, 10, -1 }, { -178, 10, -2 }, { -151, 10, -2 }, { -55, 10, -2 }, { 79, 10, -2 }, { -16, 10, -2 }, { -58, 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 { 5837, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1653, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 98, 86, 110, 109, 68, 102, 11, 17, 79, 76, 38, 25, 89, 94, 97, 46, 2, 24, 63, 18, 85, 77, 83, 105, 44, 41, 9, 45, 93, 104, 65, 112, 70, 111, 88, 99, 90, 67, 8, 101, 30, 80, 107, 51, 29, 56, 57, 27, 34, 4, 35, 3, 22, 84, 12, 100, 71, 43, 55, 53, 91, 113, 5, 92, 106, 62, 48, 42, 13, 69, 108, 96, 78, 103, 54, 39, 36, 61, 52, 31, 32, 14, 81, 50, 15, 20, 87, 60, 74, 95, 66, 10, 7, 26, 49, 59, 6, 19, 64, 40, 72, 16, 73, 21, 82, 23, 58, 28, 33, 75, 37, 47 } } } } }, 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 { "20", "1 -0.68", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.63", "15 0.28", "2 -0.68", "21 0.15", "22 0.15", "23 0.15", "24 0.4", "25 0.15", "26 0.4", "3 -0.43", "4 -0.57", "5 0.42", "7 -0.14", "8 0.09", "9 0.28" } }, { 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 { 5, 10, 0 } }, { 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 { "6", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 15, 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 1 } } }