PC-Compounds ::= { { id { id cid 66903144 }, 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, 48, 49 }, element { n, n, n, n, n, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 6, 8, 11, 11, 19, 17, 19, 19, 23, 42, 24, 27, 7, 29, 30, 9, 31, 32, 10, 33, 34, 10, 13, 12, 14, 15, 35, 16, 36, 17, 18, 16, 37, 38, 20, 21, 39, 22, 40, 22, 41, 43, 24, 44, 45, 25, 26, 46, 28, 47, 28, 48, 49 }, order { single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 10819, 10, -4 }, { 6196, 10, -4 }, { 23462, 10, -4 }, { 175, 10, -3 }, { -24296, 10, -4 }, { 12483, 10, -4 }, { 89, 10, -4 }, { -68, 10, -4 }, { -12841, 10, -4 }, { -12971, 10, -4 }, { 15252, 10, -4 }, { -25161, 10, -4 }, { -24948, 10, -4 }, { 28504, 10, -4 }, { -37129, 10, -4 }, { -37025, 10, -4 }, { 32252, 10, -4 }, { 3778, 10, -3 }, { 10914, 10, -4 }, { 45438, 10, -4 }, { 50892, 10, -4 }, { 54722, 10, -4 }, { -1189, 10, -3 }, { -20447, 10, -4 }, { -23917, 10, -4 }, { -3185, 10, -3 }, { -31998, 10, -4 }, { -36012, 10, -4 }, { 21559, 10, -4 }, { 13514, 10, -4 }, { 23, 10, -3 }, { 437, 10, -4 }, { 2549, 10, -4 }, { -1389, 10, -4 }, { -25385, 10, -4 }, { -25024, 10, -4 }, { -4654, 10, -3 }, { -4636, 10, -3 }, { 3505, 10, -3 }, { 48689, 10, -4 }, { 58083, 10, -4 }, { 5189, 10, -4 }, { 64937, 10, -4 }, { -15512, 10, -4 }, { -1309, 10, -3 }, { -20621, 10, -4 }, { -34785, 10, -4 }, { -34983, 10, -4 }, { -42199, 10, -4 } }, y { { 17639, 10, -4 }, { -3143, 10, -4 }, { -19861, 10, -4 }, { -24061, 10, -4 }, { -13714, 10, -4 }, { 28904, 10, -4 }, { 29696, 10, -4 }, { 19532, 10, -4 }, { 28316, 10, -4 }, { 23046, 10, -4 }, { 4974, 10, -4 }, { 21659, 10, -4 }, { 31744, 10, -4 }, { 1414, 10, -4 }, { 25197, 10, -4 }, { 30211, 10, -4 }, { -11499, 10, -4 }, { 10071, 10, -4 }, { -1523, 10, -3 }, { -15423, 10, -4 }, { 589, 10, -3 }, { -6873, 10, -4 }, { -20582, 10, -4 }, { -2401, 10, -3 }, { -37231, 10, -4 }, { -40066, 10, -4 }, { -16856, 10, -4 }, { -29741, 10, -4 }, { 27922, 10, -4 }, { 38176, 10, -4 }, { 39235, 10, -4 }, { 2164, 10, -3 }, { 27712, 10, -4 }, { 10474, 10, -4 }, { 1781, 10, -3 }, { 3562, 10, -3 }, { 2404, 10, -3 }, { 32923, 10, -4 }, { 20075, 10, -4 }, { -25362, 10, -4 }, { 12541, 10, -4 }, { -33264, 10, -4 }, { -10218, 10, -4 }, { -26241, 10, -4 }, { -10027, 10, -4 }, { -45217, 10, -4 }, { -50302, 10, -4 }, { -8464, 10, -4 }, { -31717, 10, -4 } }, z { { 3889, 10, -4 }, { -5648, 10, -4 }, { -7393, 10, -4 }, { -15222, 10, -4 }, { 2047, 10, -4 }, { -5355, 10, -4 }, { -14339, 10, -4 }, { 13533, 10, -4 }, { -6609, 10, -4 }, { 6475, 10, -4 }, { 127, 10, -4 }, { 13245, 10, -4 }, { -12778, 10, -4 }, { 2461, 10, -4 }, { 7023, 10, -4 }, { -5973, 10, -4 }, { -1596, 10, -4 }, { 8512, 10, -4 }, { -9104, 10, -4 }, { 575, 10, -4 }, { 1056, 10, -3 }, { 6586, 10, -4 }, { -17702, 10, -4 }, { -5823, 10, -4 }, { -3551, 10, -4 }, { 7511, 10, -4 }, { 12704, 10, -4 }, { 15843, 10, -4 }, { -11429, 10, -4 }, { 426, 10, -4 }, { -19739, 10, -4 }, { -21782, 10, -4 }, { 20355, 10, -4 }, { 19581, 10, -4 }, { 23409, 10, -4 }, { -22934, 10, -4 }, { 1232, 10, -3 }, { -10817, 10, -4 }, { 11763, 10, -4 }, { -2443, 10, -4 }, { 15241, 10, -4 }, { -17703, 10, -4 }, { 815, 10, -3 }, { -26376, 10, -4 }, { -20447, 10, -4 }, { -10111, 10, -4 }, { 9635, 10, -4 }, { 18895, 10, -4 }, { 24521, 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 "03FCDC6800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1048509, 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 { 40652, 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 { "10074138 170 18120344650122575546", "10190108 129 17903374928142411256", "10688039 33 18263361558930837171", "11014199 57 18122066660940326955", "11370993 70 18054224336795635097", "11387372 6 17544172902438944690", "11421498 54 17827663635474229558", "114674 6 17547302098954361701", "11578080 2 17129831007263539370", "12156800 1 18196683806494087044", "12422481 6 18268735894832191393", "12633257 1 18048890885210407075", "13140716 1 18197498639315839451", "13402501 40 18341895148081886177", "13583140 156 17169818987067862268", "13965767 371 17487072303367539299", "14787075 74 17488163908092768968", "17138139 8 17412133830399676061", "20587220 17 16555117164784626977", "20739085 24 17834397096069278016", "21041028 32 18193835074914182638", "21133410 90 16844438522816982491", "21197605 99 18272654503134870903", "21344244 78 17908982458813332659", "22182313 1 17988656155443626342", "35225 105 17896861215306276859", "4058900 60 17762905359699411932", "4409770 3 18410565176442877383", "469060 322 17458336447328192812", "5104073 3 18340469112071795906", "513202 73 18408892823958647218", "57091435 65 17761783157700856157", "7097593 13 17621037998423648535" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55132, 10, -2 }, { 852, 10, -2 }, { 566, 10, -2 }, { 147, 10, -2 }, { 912, 10, -2 }, { 101, 10, -2 }, { 8, 10, -2 }, { 24, 10, -1 }, { -326, 10, -2 }, { -779, 10, -2 }, { 67, 10, -2 }, { -72, 10, -2 }, { 9, 10, -2 }, { 121, 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 { 1225329, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 286, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 16, 148, 63, 41, 79, 87, 110, 10, 57, 129, 50, 143, 51, 111, 32, 101, 133, 160, 158, 138, 39, 116, 109, 124, 135, 141, 64, 5, 65, 81, 123, 157, 122, 126, 77, 30, 35, 60, 139, 20, 161, 151, 7, 89, 118, 91, 152, 113, 25, 21, 132, 147, 15, 75, 95, 99, 19, 53, 119, 37, 2, 115, 13, 107, 14, 76, 125, 42, 94, 67, 36, 68, 28, 49, 104, 55, 6, 72, 134, 11, 26, 92, 103, 156, 58, 73, 90, 140, 83, 80, 114, 102, 38, 70, 155, 61, 54, 162, 18, 59, 22, 153, 154, 52, 9, 100, 137, 31, 108, 34, 48, 136, 145, 24, 120, 46, 12, 105, 146, 56, 149, 128, 121, 17, 47, 66, 96, 29, 98, 117, 85, 88, 86, 27, 40, 62, 82, 74, 97, 144, 69, 8, 127, 33, 71, 159, 142, 84, 45, 106, 112, 1, 131, 78, 93, 4, 130, 23, 150, 44, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.84", "10 -0.14", "11 0.41", "12 -0.15", "13 -0.15", "15 -0.15", "16 -0.15", "17 0.31", "18 -0.15", "19 0.72", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.51", "24 0.17", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "3 -0.62", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "42 0.4", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "6 0.37", "7 0.14", "8 0.51", "9 -0.14" } }, { 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 { 48, 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 { "8", "1 4 donor", "1 5 acceptor", "4 2 3 4 19 cation", "6 1 6 7 8 9 10 rings", "6 14 17 18 20 21 22 rings", "6 2 3 11 14 17 19 rings", "6 5 24 25 26 27 28 rings", "6 9 10 12 13 15 16 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 4 } } }