PC-Compounds ::= { { id { id cid 63353565 }, 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 }, element { n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 7, 9, 9, 10, 10, 26, 27, 5, 6, 7, 18, 6, 19, 20, 21, 22, 8, 10, 23, 11, 12, 13, 14, 24, 15, 25, 16, 17, 16, 28, 29, 30, 31, 32 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 81, 10, -2 }, { 4932, 10, -4 }, { 23844, 10, -4 }, { 30261, 10, -4 }, { 28856, 10, -4 }, { 40938, 10, -4 }, { 21417, 10, -4 }, { 27165, 10, -4 }, { 556, 10, -4 }, { 18346, 10, -4 }, { -13782, 10, -4 }, { -19176, 10, -4 }, { -22213, 10, -4 }, { -33, 10, -1 }, { -36037, 10, -4 }, { -41431, 10, -4 }, { -38775, 10, -4 }, { 3276, 10, -3 }, { 30169, 10, -4 }, { 21696, 10, -4 }, { 4184, 10, -3 }, { 50364, 10, -4 }, { 37903, 10, -4 }, { -12769, 10, -4 }, { -18315, 10, -4 }, { 33063, 10, -4 }, { 17317, 10, -4 }, { -42602, 10, -4 }, { -52217, 10, -4 }, { -38908, 10, -4 }, { -32913, 10, -4 }, { -49014, 10, -4 } }, y { { -5303, 10, -4 }, { 17818, 10, -4 }, { 31943, 10, -4 }, { -14728, 10, -4 }, { -27464, 10, -4 }, { -18774, 10, -4 }, { -3149, 10, -4 }, { 9037, 10, -4 }, { 5455, 10, -4 }, { 19264, 10, -4 }, { 3528, 10, -4 }, { -894, 10, -3 }, { 1414, 10, -3 }, { -10797, 10, -4 }, { 12283, 10, -4 }, { -184, 10, -4 }, { -24131, 10, -4 }, { -15927, 10, -4 }, { -36814, 10, -4 }, { -2794, 10, -3 }, { -13565, 10, -4 }, { -22288, 10, -4 }, { 10499, 10, -4 }, { -17318, 10, -4 }, { 23948, 10, -4 }, { 32308, 10, -4 }, { 39382, 10, -4 }, { 20536, 10, -4 }, { -1504, 10, -4 }, { -3052, 10, -3 }, { -29077, 10, -4 }, { -23201, 10, -4 } }, z { { -3619, 10, -4 }, { 2392, 10, -4 }, { 553, 10, -3 }, { -6597, 10, -4 }, { 1214, 10, -4 }, { 3139, 10, -4 }, { -3405, 10, -4 }, { -425, 10, -4 }, { -666, 10, -4 }, { 2421, 10, -4 }, { -798, 10, -4 }, { 2369, 10, -4 }, { -4099, 10, -4 }, { 2236, 10, -4 }, { -4235, 10, -4 }, { -1065, 10, -4 }, { 5607, 10, -4 }, { -17114, 10, -4 }, { -41, 10, -2 }, { 9332, 10, -4 }, { 12596, 10, -4 }, { -889, 10, -4 }, { -376, 10, -4 }, { 5043, 10, -4 }, { -6712, 10, -4 }, { 9702, 10, -4 }, { 7666, 10, -4 }, { -6833, 10, -4 }, { -1232, 10, -4 }, { -3279, 10, -4 }, { 13427, 10, -4 }, { 9386, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C6B2DD00000001" }, { 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 { 55116, 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 { 25508, 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 { "10465860 250 18265890255475856610", "10608611 8 18410289242137729645", "1100329 8 16320901215620838371", "11405975 8 18412547600540133721", "11578080 2 17314487276594504356", "12553582 1 18124894373197956782", "12633257 1 18270695168702722211", "12707595 3 18342466902301721526", "12839892 36 17979899833586236890", "13140716 1 18412549795104885097", "13296908 3 18408605876855334847", "13533116 47 18343020034539957795", "13544592 145 18261103033636099709", "14115302 16 18042980782444981623", "14223421 5 18337390560179364955", "14252887 29 18045229486141303355", "14289901 80 18200310060588689289", "14866123 147 16899900783128043946", "15219456 202 18339359768456997189", "15352361 1 18266740186507063486", "15375462 6 18338237197012555165", "15422964 175 18126564514449906502", "15442244 35 18341052900151871929", "17492 89 18338515343511625635", "17804303 29 18336271137236192191", "17834074 16 18408886247914765087", "18186145 218 17821722828146698063", "19049666 15 18408041827332211713", "200 152 17917702484048984357", "20281475 54 18336273400631202999", "20369508 70 18411131407566475638", "20645477 70 18272368689534550207", "20681677 274 18409727387173738771", "20681677 76 18410851101153081485", "21065198 57 18410575098128495865", "21250096 35 18266456512501627682", "21501502 16 18411707590546387301", "21501925 9 18341605984844664274", "21524375 3 17626105604961825980", "221490 88 18408891766831780418", "2255824 54 18340772632413957684", "22943178 12 18334570278721390397", "23366157 5 18186802512976079020", "23557571 272 17531516681213665301", "23559900 14 18410285913142079072", "2748010 2 18408600396519367317", "3084891 72 17618496589080952653", "314173 41 18339369548013257750", "335352 9 18266177223879269605", "33824 294 18195529422301021242", "4921388 177 16009332958040730339", "5104073 3 18412267250807782473", "5493415 88 18411699855172935786", "5902787 121 18336824187237521418", "621550 34 18121494923900393445", "7364860 26 18413105091437257648", "74978 22 18410575050588320177", "81228 2 17553778256849433408", "8809292 202 18334581204986348587", "9709674 26 18262800790963298611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33491, 10, -2 }, { 805, 10, -2 }, { 305, 10, -2 }, { 72, 10, -2 }, { 257, 10, -2 }, { 24, 10, -2 }, { 1, 10, -2 }, { -404, 10, -2 }, { -16, 10, -2 }, { -195, 10, -2 }, { -58, 10, -2 }, { -3, 10, -2 }, { -2, 10, -2 }, { 85, 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 { 726036, 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 { 1817, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 3, 4, 5, 6, 7, 8 } } } } }, 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 { "28", "1 -0.62", "10 0.41", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.14", "18 0.1", "19 0.1", "2 -0.62", "20 0.1", "21 0.1", "22 0.1", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "28 0.15", "29 0.15", "3 -0.9", "4 -0.07", "5 -0.2", "6 -0.2", "7 0.28", "8 -0.15", "9 0.62" } }, { 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 { 26, 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 { "5", "1 3 donor", "3 1 2 9 cation", "3 2 3 10 cation", "6 1 2 7 8 9 10 rings", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 17, 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 3 } } }