PC-Compounds ::= { { id { id cid 2319857 }, 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 }, element { cl, cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 16, 17, 9, 10, 11, 9, 11, 14, 10, 11, 15, 9, 10, 12, 13, 21, 16, 17, 22, 23, 24, 25, 26, 27, 18, 19, 20, 28, 20, 29, 30 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -1814, 10, -3 }, { -17695, 10, -4 }, { 17817, 10, -4 }, { -4212, 10, -4 }, { 42296, 10, -4 }, { 30223, 10, -4 }, { 19068, 10, -4 }, { 6068, 10, -4 }, { 18371, 10, -4 }, { 6207, 10, -4 }, { 3133, 10, -3 }, { -5806, 10, -4 }, { -18951, 10, -4 }, { 4285, 10, -3 }, { 19881, 10, -4 }, { -25226, 10, -4 }, { -25029, 10, -4 }, { -37704, 10, -4 }, { -37507, 10, -4 }, { -43843, 10, -4 }, { -6447, 10, -4 }, { 48771, 10, -4 }, { 41409, 10, -4 }, { 48398, 10, -4 }, { 1038, 10, -3 }, { 27564, 10, -4 }, { 2283, 10, -3 }, { -42784, 10, -4 }, { -42436, 10, -4 }, { -53556, 10, -4 } }, y { { -7797, 10, -4 }, { -4432, 10, -4 }, { -26458, 10, -4 }, { 15377, 10, -4 }, { 1308, 10, -3 }, { -6719, 10, -4 }, { 14449, 10, -4 }, { -594, 10, -3 }, { -14188, 10, -4 }, { 8854, 10, -4 }, { 74, 10, -2 }, { -12184, 10, -4 }, { -5606, 10, -4 }, { -14065, 10, -4 }, { 29034, 10, -4 }, { -3267, 10, -4 }, { -1778, 10, -4 }, { 2964, 10, -4 }, { 4452, 10, -4 }, { 6823, 10, -4 }, { -23035, 10, -4 }, { -10688, 10, -4 }, { -24873, 10, -4 }, { -1174, 10, -3 }, { 33776, 10, -4 }, { 32404, 10, -4 }, { 32119, 10, -4 }, { 4894, 10, -4 }, { 7529, 10, -4 }, { 11676, 10, -4 } }, z { { 27059, 10, -4 }, { -2763, 10, -3 }, { -1274, 10, -4 }, { 856, 10, -4 }, { 98, 10, -3 }, { -215, 10, -4 }, { 498, 10, -4 }, { -282, 10, -4 }, { -654, 10, -4 }, { 384, 10, -4 }, { 427, 10, -4 }, { -562, 10, -4 }, { -265, 10, -4 }, { -401, 10, -4 }, { 713, 10, -4 }, { 11932, 10, -4 }, { -12182, 10, -4 }, { 12214, 10, -4 }, { -11898, 10, -4 }, { 3, 10, -2 }, { -1041, 10, -4 }, { -8969, 10, -4 }, { -1073, 10, -4 }, { 8746, 10, -4 }, { -1866, 10, -4 }, { -6318, 10, -4 }, { 10793, 10, -4 }, { 21629, 10, -4 }, { -21086, 10, -4 }, { 52, 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 "002365F100000001" }, { 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 { 551689, 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 { 25373, 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 { "10366900 7 17894351072808972955", "11471102 20 18410571782054826452", "11582403 64 16672681641523987061", "11640471 11 17632306695664794633", "12236239 1 17704070681838961375", "12553582 1 18340202965258902966", "12596599 1 17846227669359394486", "13140716 1 18338795753393670490", "13538477 17 17060613425668657511", "13581323 91 15068340111894967163", "15219456 202 18186240640753123595", "15375358 24 18187083953170668570", "15653759 3 17313104167785282969", "16752209 62 16343693336251609623", "16945 1 18411420604846814134", "1813 80 17699584549722934238", "18186145 218 18342182201893943342", "18219364 16 18335707203397753946", "19049666 15 17750230305644309803", "19862831 5 17203889677930213617", "200 152 18131346380196004299", "20645476 183 17775279491570926239", "20645477 70 18410292489127542326", "21486144 27 18186797015306826125", "21639500 275 18340196496562946788", "23175994 123 18261681350412702655", "23493267 7 17240479187150810776", "23526113 38 17896591795928525315", "23557571 272 16805609114066354623", "23559900 14 17023468530122464642", "23598291 2 17917425389406393231", "25 1 18408035225740572404", "2748010 2 18120376711937024684", "2838139 119 18197491823820783157", "350125 39 17977953702010019770", "474 4 18341609373283840464", "602551 16 16371017337840597659", "77492 1 17632576033243359039", "8272917 22 18271251504332706631", "90525 40 17489870483430230895", "9981440 41 17193450025420356896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38776, 10, -2 }, { 759, 10, -2 }, { 206, 10, -2 }, { 177, 10, -2 }, { 15, 10, -1 }, { 61, 10, -2 }, { -15, 10, -2 }, { 76, 10, -2 }, { 16, 10, -2 }, { 239, 10, -2 }, { 15, 10, -2 }, { -234, 10, -2 }, { -48, 10, -2 }, { 48, 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 { 818154, 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 { 219, 10, 0 } } } } }, 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 } } } } }, 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 { "24", "1 -0.18", "10 0.62", "11 0.69", "12 -0.18", "13 0.03", "14 0.3", "15 0.3", "16 0.18", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.42", "8 0.03", "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 { 14, 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 acceptor", "1 4 acceptor", "1 5 acceptor", "6 13 16 17 18 19 20 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 20, 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 1 } } }