PC-Compounds ::= { { id { id cid 57207550 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 9, 11, 12, 15, 44, 7, 9, 11, 8, 9, 12, 13, 27, 28, 14, 29, 30, 11, 12, 15, 16, 18, 17, 19, 20, 21, 31, 22, 32, 23, 33, 24, 34, 35, 36, 37, 25, 38, 26, 39, 25, 40, 26, 41, 42, 43 }, order { double, double, double, 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, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -1509, 10, -4 }, { -2219, 10, -3 }, { 25013, 10, -4 }, { -8986, 10, -4 }, { -11964, 10, -4 }, { 11908, 10, -4 }, { -24874, 10, -4 }, { 23857, 10, -4 }, { -551, 10, -4 }, { 1456, 10, -4 }, { -12054, 10, -4 }, { 13955, 10, -4 }, { -29808, 10, -4 }, { 28286, 10, -4 }, { 2428, 10, -4 }, { -37755, 10, -4 }, { 23395, 10, -4 }, { -26443, 10, -4 }, { 37294, 10, -4 }, { 15435, 10, -4 }, { -42339, 10, -4 }, { 27512, 10, -4 }, { -31025, 10, -4 }, { 41412, 10, -4 }, { -38974, 10, -4 }, { 36522, 10, -4 }, { -32261, 10, -4 }, { -24179, 10, -4 }, { 22027, 10, -4 }, { 31988, 10, -4 }, { -40519, 10, -4 }, { 16426, 10, -4 }, { -204, 10, -2 }, { 41307, 10, -4 }, { 21339, 10, -4 }, { 13497, 10, -4 }, { 21209, 10, -4 }, { -4854, 10, -3 }, { 23715, 10, -4 }, { -28434, 10, -4 }, { 48448, 10, -4 }, { -42552, 10, -4 }, { 39735, 10, -4 }, { -16292, 10, -4 } }, y { { -9895, 10, -4 }, { 25054, 10, -4 }, { 21972, 10, -4 }, { 4199, 10, -3 }, { 7395, 10, -4 }, { 5743, 10, -4 }, { 1761, 10, -4 }, { -1566, 10, -4 }, { 304, 10, -4 }, { 24182, 10, -4 }, { 19149, 10, -4 }, { 17441, 10, -4 }, { -8348, 10, -4 }, { -11467, 10, -4 }, { 35417, 10, -4 }, { -4287, 10, -4 }, { -24527, 10, -4 }, { -21803, 10, -4 }, { -7604, 10, -4 }, { 41488, 10, -4 }, { -13681, 10, -4 }, { -33725, 10, -4 }, { -31197, 10, -4 }, { -168, 10, -2 }, { -27136, 10, -4 }, { -29861, 10, -4 }, { 9812, 10, -4 }, { -2816, 10, -4 }, { -6724, 10, -4 }, { 5515, 10, -4 }, { 6141, 10, -4 }, { -27725, 10, -4 }, { -25206, 10, -4 }, { 2481, 10, -4 }, { 4484, 10, -3 }, { 50538, 10, -4 }, { 34923, 10, -4 }, { -10523, 10, -4 }, { -43898, 10, -4 }, { -41679, 10, -4 }, { -13801, 10, -4 }, { -34453, 10, -4 }, { -37024, 10, -4 }, { 40261, 10, -4 } }, z { { 21742, 10, -4 }, { -102, 10, -3 }, { 537, 10, -4 }, { -12113, 10, -4 }, { 10303, 10, -4 }, { 10916, 10, -4 }, { 1418, 10, -3 }, { 15077, 10, -4 }, { 14823, 10, -4 }, { -748, 10, -4 }, { 267, 10, -3 }, { 3453, 10, -4 }, { 4236, 10, -4 }, { 4696, 10, -4 }, { -8022, 10, -4 }, { -6483, 10, -4 }, { 4975, 10, -4 }, { 5719, 10, -4 }, { -5227, 10, -4 }, { -12106, 10, -4 }, { -1572, 10, -3 }, { -467, 10, -3 }, { -3517, 10, -4 }, { -14872, 10, -4 }, { -14236, 10, -4 }, { -14593, 10, -4 }, { 15201, 10, -4 }, { 24129, 10, -4 }, { 24584, 10, -4 }, { 17128, 10, -4 }, { -7753, 10, -4 }, { 12667, 10, -4 }, { 1407, 10, -3 }, { -5544, 10, -4 }, { -3519, 10, -4 }, { -18007, 10, -4 }, { -18692, 10, -4 }, { -24058, 10, -4 }, { -4445, 10, -4 }, { -2345, 10, -4 }, { -22584, 10, -4 }, { -21422, 10, -4 }, { -22098, 10, -4 }, { -5991, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0368EAFE00000001" }, { 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 { 73701, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 { "107951 10 16814925100015797675", "11069576 57 17914602006903053039", "11477941 20 17904242220100452702", "11578080 2 17845355683782497064", "116883 192 18339349804064142849", "12156800 1 14818297797326925039", "12160290 23 17901943041484835369", "12553582 1 18335708216947057314", "12788726 201 18116995477083956850", "13383661 66 16470401360810663030", "13583140 156 16199851930185484329", "14537116 161 17974532911879508301", "14659021 117 18192706753184465970", "14790565 3 17545607746946683952", "14863182 85 17839734112472607360", "15210252 30 18187363233651492142", "15475509 8 18268706126825487773", "15664445 248 18335688490204172187", "17357779 13 18129930217830930375", "17818456 19 17917442986562560505", "1813 80 18410294709546357339", "18681886 176 17617363426310975704", "20602899 9 17334773076821375480", "20775438 99 17834631051364816141", "20775530 9 18131350808381912607", "21344244 181 17550937092996670157", "21421566 26 18195262022153406508", "22907989 373 17900267394348445980", "23559900 14 18268698588662049771", "238 59 17757834802660256315", "26353 1 18260830388489722452", "3493558 16 10818046316929409451", "4280585 95 18409719665160475506", "46194498 28 18045486771941603591", "463206 1 18268720578504358134", "5085150 59 16320894618721091570", "5262128 65 18335133254291511555", "6913067 236 18341601625906637362" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50163, 10, -2 }, { 744, 10, -2 }, { 55, 10, -1 }, { 165, 10, -2 }, { 196, 10, -2 }, { 379, 10, -2 }, { -17, 10, -2 }, { -8, 10, 0 }, { 322, 10, -2 }, { -17, 10, -1 }, { 302, 10, -2 }, { 5, 10, -2 }, { -27, 10, -2 }, { -12, 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 { 1090344, 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 { 2698, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 24, 19, 16, 23, 25, 26, 2, 14, 18, 9, 11, 22, 10, 20, 7, 12, 8, 17, 21, 3, 15, 5, 6, 4 } } } } }, 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 -0.57", "10 0.03", "11 0.62", "12 0.62", "13 -0.14", "14 -0.14", "15 -0.06", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.45", "5 -0.42", "6 -0.42", "7 0.44", "8 0.44", "9 0.69" } }, { 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 { 44, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 13 16 18 21 23 25 rings", "6 14 17 19 22 24 26 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 26, 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 } } }