PC-Compounds ::= { { id { id cid 3519010 }, 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, 45, 46, 47 }, element { s, s, o, o, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 5, 6, 9, 25, 25, 28, 17, 19, 10, 11, 14, 12, 13, 16, 15, 40, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 15, 17, 19, 37, 38, 39, 18, 20, 21, 20, 22, 23, 41, 24, 42, 24, 43, 44, 26, 27, 45, 28, 46, 47 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, 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, 45, 46, 47 }, conformers { { x { { -11744, 10, -4 }, { -37901, 10, -4 }, { 24053, 10, -4 }, { 16179, 10, -4 }, { -707, 10, -3 }, { -10183, 10, -4 }, { -1422, 10, -4 }, { -25372, 10, -4 }, { -59, 10, -2 }, { -11648, 10, -4 }, { -1398, 10, -4 }, { -25423, 10, -4 }, { -15392, 10, -4 }, { 8455, 10, -4 }, { 7092, 10, -4 }, { -38656, 10, -4 }, { 22181, 10, -4 }, { 33551, 10, -4 }, { 18113, 10, -4 }, { 31608, 10, -4 }, { 46442, 10, -4 }, { 42491, 10, -4 }, { 57277, 10, -4 }, { 55306, 10, -4 }, { -29473, 10, -4 }, { -37356, 10, -4 }, { -51049, 10, -4 }, { -52762, 10, -4 }, { -11853, 10, -4 }, { -9237, 10, -4 }, { 183, 10, -3 }, { 5638, 10, -4 }, { -32698, 10, -4 }, { -2847, 10, -3 }, { -17929, 10, -4 }, { -15245, 10, -4 }, { -42016, 10, -4 }, { -46016, 10, -4 }, { -38712, 10, -4 }, { -12617, 10, -4 }, { 48261, 10, -4 }, { 41195, 10, -4 }, { 67263, 10, -4 }, { 63753, 10, -4 }, { -3376, 10, -3 }, { -59227, 10, -4 }, { -62029, 10, -4 } }, y { { 21153, 10, -4 }, { 21402, 10, -4 }, { -25336, 10, -4 }, { 24908, 10, -4 }, { 19975, 10, -4 }, { 33449, 10, -4 }, { -18291, 10, -4 }, { -33605, 10, -4 }, { 8166, 10, -4 }, { -17256, 10, -4 }, { -30902, 10, -4 }, { -20484, 10, -4 }, { -33839, 10, -4 }, { -8987, 10, -4 }, { 3692, 10, -4 }, { -36781, 10, -4 }, { -13815, 10, -4 }, { -444, 10, -3 }, { 13429, 10, -4 }, { 8688, 10, -4 }, { -8825, 10, -4 }, { 17434, 10, -4 }, { -91, 10, -4 }, { 13014, 10, -4 }, { 18878, 10, -4 }, { 15541, 10, -4 }, { 14976, 10, -4 }, { 17948, 10, -4 }, { -7293, 10, -4 }, { -24302, 10, -4 }, { -39038, 10, -4 }, { -30525, 10, -4 }, { -20484, 10, -4 }, { -12656, 10, -4 }, { -26491, 10, -4 }, { -4372, 10, -3 }, { -29525, 10, -4 }, { -3701, 10, -3 }, { -46739, 10, -4 }, { 536, 10, -4 }, { -18993, 10, -4 }, { 27698, 10, -4 }, { -3518, 10, -4 }, { 19796, 10, -4 }, { 13542, 10, -4 }, { 12505, 10, -4 }, { 18251, 10, -4 } }, z { { 1424, 10, -4 }, { -11633, 10, -4 }, { 6864, 10, -4 }, { -9668, 10, -4 }, { 15101, 10, -4 }, { -6106, 10, -4 }, { 997, 10, -4 }, { -1052, 10, -4 }, { -7886, 10, -4 }, { 11398, 10, -4 }, { -6406, 10, -4 }, { 5573, 10, -4 }, { -11845, 10, -4 }, { -448, 10, -4 }, { -4554, 10, -4 }, { -6269, 10, -4 }, { 3068, 10, -4 }, { 1921, 10, -4 }, { -5864, 10, -4 }, { -2377, 10, -4 }, { 5207, 10, -4 }, { -34, 10, -2 }, { 4183, 10, -4 }, { -112, 10, -4 }, { 2888, 10, -4 }, { 13375, 10, -4 }, { 9481, 10, -4 }, { -3861, 10, -4 }, { 15937, 10, -4 }, { 19461, 10, -4 }, { 212, 10, -4 }, { -14816, 10, -4 }, { 1378, 10, -3 }, { -1478, 10, -4 }, { -19606, 10, -4 }, { -16598, 10, -4 }, { -13766, 10, -4 }, { 1844, 10, -4 }, { -10839, 10, -4 }, { -9413, 10, -4 }, { 8585, 10, -4 }, { -6726, 10, -4 }, { 6739, 10, -4 }, { -902, 10, -4 }, { 23383, 10, -4 }, { 16125, 10, -4 }, { -9415, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0035B22200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 755729, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55866, 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 { "10675989 125 17328300763144060453", "10871710 139 18192723455826229614", "1100329 8 18410857689417291656", "11370993 70 18263925441003061353", "11513181 2 18130790010491957119", "11578080 2 17845078748607076872", "12107183 9 18265044739925251634", "12156800 1 18124283199277734707", "12236239 1 17987793008287249301", "12597179 24 18131357371196968862", "12788726 201 18050863405091109038", "13052359 8 18410856581431254119", "13140716 1 18337956804468316912", "138480 1 16969985866491037999", "14765038 42 18200890482706870161", "14787075 74 18059566936962475617", "14790565 3 18411139117107001740", "14866123 147 18336260172243357442", "15131766 46 15576716987457499126", "15219462 58 16415204429623757154", "17138139 8 17842238641911918695", "17492 54 18263907913805470469", "20028762 73 17984410855070744807", "20197701 30 18262515888386251961", "21133410 90 17345477162531978155", "21197605 99 18336559269940135355", "21202864 24 18411139121295999617", "21236236 1 18411698828533457167", "22113638 7 18408045108576975773", "23227448 37 18410012130478052461", "23419403 2 17130419314324269544", "23559900 14 17472975104342905509", "25147074 1 18114743832912493660", "335352 9 18336828590159177326", "338550 245 18187935014068145364", "350125 39 18338518659336342483", "38695281 34 18266175029283122621", "4340502 62 18339929220737904929", "469060 322 17095516331618867495", "474229 33 18337954493659542329", "5104073 3 18337376241581470064", "5171179 24 17770773816910284512", "5486654 2 18341052925995697493", "56633871 153 17900802883257299834", "58260988 647 16556801659120563774", "59755656 520 18410573959735114620", "6287921 2 17624987032453520979", "6438718 38 18060415841849238351", "7164475 11 18339080514268418726", "7471813 234 17981600777710675654" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54551, 10, -2 }, { 1065, 10, -2 }, { 462, 10, -2 }, { 109, 10, -2 }, { 51, 10, -1 }, { 35, 10, -1 }, { -9, 10, -2 }, { -468, 10, -2 }, { -104, 10, -2 }, { -493, 10, -2 }, { 98, 10, -2 }, { -76, 10, -2 }, { -14, 10, -2 }, { -97, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1164499, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3037, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 27, 14, 31, 12, 28, 9, 11, 21, 32, 30, 8, 13, 26, 20, 22, 2, 23, 6, 7, 4, 19, 10, 24, 18, 5, 15, 29, 16, 25, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.5", "10 0.37", "11 0.37", "12 0.27", "13 0.27", "14 0.11", "15 0.21", "16 0.27", "17 0.47", "18 0.09", "19 0.47", "2 -0.08", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.02", "26 -0.15", "27 -0.15", "28 -0.11", "3 -0.57", "4 -0.57", "40 0.42", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.65", "6 -0.65", "7 -0.84", "8 -0.81", "9 -0.75" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 9 donor", "5 2 25 26 27 28 rings", "6 14 15 17 18 19 20 rings", "6 18 20 21 22 23 24 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 28, 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 } } }