PC-Compounds ::= { { id { id cid 667476 }, 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 }, element { o, o, 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, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 19, 19, 19, 20, 20, 20 }, aid2 { 17, 37, 18, 38, 4, 5, 7, 6, 8, 9, 11, 10, 12, 19, 21, 20, 22, 13, 23, 14, 24, 15, 25, 16, 26, 17, 27, 18, 28, 17, 29, 18, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop 4, lbottom 5, right 7, rtop 21, rbottom 19, parity opposite, type planar }, planar { left 4, ltop 3, lbottom 6, right 8, rtop 22, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { 39398, 10, -4 }, { -39398, 10, -4 }, { 6862, 10, -4 }, { -6861, 10, -4 }, { 15461, 10, -4 }, { -1546, 10, -3 }, { 12473, 10, -4 }, { -12476, 10, -4 }, { 15631, 10, -4 }, { -15629, 10, -4 }, { 23067, 10, -4 }, { -23066, 10, -4 }, { 2373, 10, -3 }, { -23729, 10, -4 }, { 31164, 10, -4 }, { -31164, 10, -4 }, { 31497, 10, -4 }, { -31496, 10, -4 }, { 26426, 10, -4 }, { -26428, 10, -4 }, { 6466, 10, -4 }, { -647, 10, -3 }, { 9643, 10, -4 }, { -9641, 10, -4 }, { 22884, 10, -4 }, { -22882, 10, -4 }, { 239, 10, -2 }, { -239, 10, -2 }, { 3719, 10, -3 }, { -37191, 10, -4 }, { 31498, 10, -4 }, { 26056, 10, -4 }, { 32628, 10, -4 }, { -26059, 10, -4 }, { -3263, 10, -3 }, { -315, 10, -2 }, { 38394, 10, -4 }, { -38394, 10, -4 } }, y { { 29039, 10, -4 }, { 29039, 10, -4 }, { -16066, 10, -4 }, { -16066, 10, -4 }, { -4135, 10, -4 }, { -4135, 10, -4 }, { -26642, 10, -4 }, { -26639, 10, -4 }, { 5578, 10, -4 }, { 5579, 10, -4 }, { -3072, 10, -4 }, { -3072, 10, -4 }, { 16802, 10, -4 }, { 16803, 10, -4 }, { 8153, 10, -4 }, { 8152, 10, -4 }, { 1809, 10, -3 }, { 1809, 10, -3 }, { -27751, 10, -4 }, { -27746, 10, -4 }, { -35594, 10, -4 }, { -35591, 10, -4 }, { 4684, 10, -4 }, { 4685, 10, -4 }, { -10745, 10, -4 }, { -10745, 10, -4 }, { 24471, 10, -4 }, { 24472, 10, -4 }, { 91, 10, -2 }, { 9098, 10, -4 }, { -36154, 10, -4 }, { -29804, 10, -4 }, { -18885, 10, -4 }, { -29796, 10, -4 }, { -1888, 10, -3 }, { -36151, 10, -4 }, { 34869, 10, -4 }, { 3487, 10, -3 } }, z { { 4349, 10, -4 }, { -4351, 10, -4 }, { -2607, 10, -4 }, { 2607, 10, -4 }, { -767, 10, -4 }, { 767, 10, -4 }, { -8856, 10, -4 }, { 8858, 10, -4 }, { -10583, 10, -4 }, { 10583, 10, -4 }, { 10714, 10, -4 }, { -10714, 10, -4 }, { -8851, 10, -4 }, { 8851, 10, -4 }, { 12446, 10, -4 }, { -12446, 10, -4 }, { 2664, 10, -4 }, { -2664, 10, -4 }, { -14176, 10, -4 }, { 14177, 10, -4 }, { -10416, 10, -4 }, { 1042, 10, -3 }, { -19606, 10, -4 }, { 19606, 10, -4 }, { 18404, 10, -4 }, { -18404, 10, -4 }, { -16548, 10, -4 }, { 16547, 10, -4 }, { 21438, 10, -4 }, { -21438, 10, -4 }, { -9325, 10, -4 }, { -24924, 10, -4 }, { -12729, 10, -4 }, { 24925, 10, -4 }, { 12727, 10, -4 }, { 9328, 10, -4 }, { -3372, 10, -4 }, { 337, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000A2F5400000001" }, { 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 { 645628, 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 { "10162869 55 17763771058827259755", "10165383 225 17761825840885487629", "11221954 11 18410571790423195363", "11640471 11 18338502101762974432", "12633257 1 17970044700565985986", "13134695 92 17908422450833160406", "13140716 1 18408325466851341234", "13149001 5 18123493599436895503", "13294875 104 17898006832944252322", "13464514 151 18269846332772339230", "13764800 53 18339931531472073235", "14223421 5 18337401537910448083", "14250199 8 18056477253580015365", "14614273 12 18268441311172551219", "14713325 29 16887288715348937814", "14787075 74 18341323475303029353", "15295992 7 18191882123541504979", "15490181 8 18410852153003642694", "15852999 172 18337655477835817787", "16945 1 18125164822730069466", "17980427 23 17910917354406696314", "18186145 218 18119806920301135165", "18981168 100 18338817657299748199", "19765921 60 18268694053281996073", "20510252 161 18122065565833890794", "20600515 1 17903376818228890510", "21041028 32 16533983288035287891", "21524375 3 18338782477222451267", "22907989 373 18047188845478514837", "23557571 272 17970361510091609735", "23558518 356 18259989296707711851", "23559900 14 18200868479562609914", "2748010 2 18338813272222834038", "3060560 45 17905039258102707151", "3250762 1 18338535078517007619", "350125 39 18266481899784405922", "4340502 62 18261671490138325813", "474 4 18338788997310088169", "49207404 50 18189920646611830777", "6049 1 18266481886820408679", "633830 44 18196083349235068061", "7097593 13 17749934614447266778", "7364860 26 18058163925875951590", "81228 2 17897186778101656563", "84936 182 18199739267666750641", "90316 7 17689716784686679730", "9709674 26 18412544297293921783", "9981440 41 18200010958844767130" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39985, 10, -2 }, { 632, 10, -2 }, { 376, 10, -2 }, { 14, 10, -1 }, { 0, 10, 0 }, { 88, 10, -2 }, { 0, 10, 0 }, { -475, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 38, 10, -2 }, { 177, 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 { 858185, 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 { 2226, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 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 { "32", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 0.14", "2 -0.53", "20 0.14", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.03", "30 0.15", "37 0.45", "38 0.45", "4 -0.03", "5 0.03", "6 0.03", "7 -0.29", "8 -0.29", "9 -0.15" } }, { 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 { 3, 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 donor", "1 19 hydrophobe", "1 2 donor", "1 20 hydrophobe", "6 5 9 11 13 15 17 rings", "6 6 10 12 14 16 18 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }