PC-Compounds ::= { { id { id cid 3233769 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21 }, aid2 { 8, 9, 24, 8, 19, 13, 19, 18, 21, 6, 7, 10, 8, 13, 12, 14, 11, 22, 23, 15, 25, 17, 18, 16, 26, 27, 28, 29, 30, 16, 31, 32, 20, 33, 34, 35, 21, 36, 37 }, order { single, single, single, double, single, single, double, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -4031, 10, -4 }, { 9511, 10, -4 }, { 33505, 10, -4 }, { -45408, 10, -4 }, { 19162, 10, -4 }, { 19891, 10, -4 }, { 19407, 10, -4 }, { 8831, 10, -4 }, { -16024, 10, -4 }, { 18204, 10, -4 }, { -28288, 10, -4 }, { 18694, 10, -4 }, { 32088, 10, -4 }, { 20432, 10, -4 }, { 17489, 10, -4 }, { 17733, 10, -4 }, { -33541, 10, -4 }, { -34391, 10, -4 }, { 21976, 10, -4 }, { -44869, 10, -4 }, { -50372, 10, -4 }, { -16682, 10, -4 }, { -16013, 10, -4 }, { -4421, 10, -4 }, { 17992, 10, -4 }, { 1887, 10, -3 }, { 41432, 10, -4 }, { 11861, 10, -4 }, { 29703, 10, -4 }, { 2054, 10, -3 }, { 16739, 10, -4 }, { 17176, 10, -4 }, { -28981, 10, -4 }, { -30617, 10, -4 }, { 22818, 10, -4 }, { -49248, 10, -4 }, { -59208, 10, -4 } }, y { { -8512, 10, -4 }, { -27913, 10, -4 }, { -26077, 10, -4 }, { 3749, 10, -4 }, { 8199, 10, -4 }, { -627, 10, -3 }, { 15779, 10, -4 }, { -14446, 10, -4 }, { -16189, 10, -4 }, { 14531, 10, -4 }, { -7454, 10, -4 }, { 29692, 10, -4 }, { -12665, 10, -4 }, { 9347, 10, -4 }, { 28445, 10, -4 }, { 36026, 10, -4 }, { -2747, 10, -4 }, { -4054, 10, -4 }, { -32989, 10, -4 }, { 5309, 10, -4 }, { 8239, 10, -4 }, { -23241, 10, -4 }, { -22303, 10, -4 }, { 1127, 10, -4 }, { 8785, 10, -4 }, { 35761, 10, -4 }, { -7167, 10, -4 }, { 2787, 10, -4 }, { 3586, 10, -4 }, { 16785, 10, -4 }, { 33376, 10, -4 }, { 46859, 10, -4 }, { -5203, 10, -4 }, { -7491, 10, -4 }, { -43782, 10, -4 }, { 9179, 10, -4 }, { 14485, 10, -4 } }, z { { -366, 10, -4 }, { -402, 10, -4 }, { -1681, 10, -4 }, { -12125, 10, -4 }, { -2087, 10, -4 }, { -1647, 10, -4 }, { 9619, 10, -4 }, { -815, 10, -4 }, { 496, 10, -4 }, { -14479, 10, -4 }, { 462, 10, -4 }, { 8933, 10, -4 }, { -2055, 10, -4 }, { 23077, 10, -4 }, { -15164, 10, -4 }, { -3459, 10, -4 }, { 12337, 10, -4 }, { -11396, 10, -4 }, { -864, 10, -4 }, { 11995, 10, -4 }, { -379, 10, -4 }, { -7895, 10, -4 }, { 9615, 10, -4 }, { 2779, 10, -4 }, { -2371, 10, -3 }, { 17946, 10, -4 }, { -2706, 10, -4 }, { 24913, 10, -4 }, { 23936, 10, -4 }, { 31123, 10, -4 }, { -24811, 10, -4 }, { -3994, 10, -4 }, { 21882, 10, -4 }, { -20971, 10, -4 }, { -546, 10, -4 }, { 21125, 10, -4 }, { -1188, 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 "003157E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 740258, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35657, 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 { "10165383 225 17616573920995112952", "10382601 240 17532645931121437684", "11421498 54 12901831566770459103", "11582403 64 15910207732932114240", "12156800 1 17107029059905974568", "12422481 6 17971164111073468296", "12788726 201 17829329086543426346", "13134695 92 18340201882478413854", "13294875 104 18129945710241794248", "13965767 371 18044640121543431900", "14713325 29 16669963756728768028", "14866123 147 16317523520338696907", "151778 21 18263381328855126669", "15420108 30 18057297657191090706", "1601671 61 18408602587305921060", "18335252 114 17978780226593103069", "20671657 1 18341335569240007359", "21641784 216 17901693483232787438", "21860390 5 18271813371643198615", "22289505 5 18191300486011409543", "2255824 54 18413112774790988822", "22749437 52 18267295611835635001", "23419403 2 17483359012577925554", "23559900 14 18408602548551391507", "283562 15 17904768769858672066", "350125 39 18049172356044708442", "474 4 18339354270919743011", "49207404 50 18043543908982769867", "550186 7 16685148080854648340", "5895379 119 15482124773062963587", "6669772 16 9078817603491728490", "7471813 234 17988350465108672681", "7808743 9 17328030278567037244", "81228 2 17616264585003753658", "84936 182 18200314466776950008", "9971528 1 18201153244120746418", "9981440 41 17980468289381770355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41225, 10, -2 }, { 802, 10, -2 }, { 394, 10, -2 }, { 145, 10, -2 }, { 1342, 10, -2 }, { 19, 10, -2 }, { -38, 10, -2 }, { 94, 10, -2 }, { -3, 10, -2 }, { -533, 10, -2 }, { 51, 10, -2 }, { -1, 10, -1 }, { 9, 10, -1 }, { -2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 899327, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2188, 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 "2012.02.08" }, value ivec { 1, 39, 46, 41, 23, 7, 10, 43, 21, 45, 38, 5, 44, 20, 48, 28, 37, 8, 4, 47, 36, 40, 2, 32, 42, 6, 22, 33, 18, 24, 31, 9, 12, 3, 34, 27, 35, 19, 11, 14, 25, 13, 16, 26, 15, 17, 29, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.87", "10 -0.15", "11 -0.14", "12 -0.15", "13 0.16", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 0.47", "2 -0.62", "20 -0.15", "21 0.16", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "3 -0.62", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.62", "7 -0.14", "8 0.41", "9 0.51" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { 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 { "7", "1 1 donor", "1 4 acceptor", "3 1 2 8 cation", "3 2 3 19 cation", "6 2 3 6 8 13 19 rings", "6 4 11 17 18 20 21 rings", "6 5 7 10 12 15 16 rings" } } }, count { heavy-atom 21, 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 } } }