PC-Compounds ::= { { id { id cid 11291199 }, 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, 50 }, element { cl, s, o, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 19, 11, 16, 20, 9, 10, 13, 20, 21, 43, 7, 9, 11, 24, 8, 12, 25, 10, 26, 27, 28, 29, 30, 31, 32, 33, 14, 15, 34, 35, 36, 17, 37, 18, 38, 20, 39, 40, 19, 41, 19, 42, 22, 23, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, double, single, single, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 9, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 8, below 25, parity counterclockwise, type tetrahedral } }, 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, 50 }, conformers { { x { { -25447, 10, -4 }, { 4389, 10, -4 }, { -24565, 10, -4 }, { 42892, 10, -4 }, { -28807, 10, -4 }, { 18054, 10, -4 }, { 18815, 10, -4 }, { 32547, 10, -4 }, { 30249, 10, -4 }, { 43977, 10, -4 }, { 5175, 10, -4 }, { 7658, 10, -4 }, { 54268, 10, -4 }, { 2511, 10, -4 }, { 2634, 10, -4 }, { -11441, 10, -4 }, { -7738, 10, -4 }, { -7615, 10, -4 }, { -12801, 10, -4 }, { -22244, 10, -4 }, { -39414, 10, -4 }, { -49405, 10, -4 }, { -33692, 10, -4 }, { 18574, 10, -4 }, { 17936, 10, -4 }, { 33511, 10, -4 }, { 33463, 10, -4 }, { 29796, 10, -4 }, { 30251, 10, -4 }, { 53432, 10, -4 }, { 43984, 10, -4 }, { 4795, 10, -4 }, { -3534, 10, -4 }, { 53774, 10, -4 }, { 63685, 10, -4 }, { 54693, 10, -4 }, { 6382, 10, -4 }, { 6521, 10, -4 }, { -10693, 10, -4 }, { -13871, 10, -4 }, { -11683, 10, -4 }, { -11434, 10, -4 }, { -25669, 10, -4 }, { -44639, 10, -4 }, { -57686, 10, -4 }, { -44659, 10, -4 }, { -53598, 10, -4 }, { -26926, 10, -4 }, { -41653, 10, -4 }, { -27982, 10, -4 } }, y { { -45061, 10, -4 }, { 29694, 10, -4 }, { 22315, 10, -4 }, { 8618, 10, -4 }, { 21245, 10, -4 }, { 6782, 10, -4 }, { -6767, 10, -4 }, { -1332, 10, -3 }, { 15547, 10, -4 }, { -3743, 10, -4 }, { 14423, 10, -4 }, { -16432, 10, -4 }, { 17404, 10, -4 }, { -24996, 10, -4 }, { -16665, 10, -4 }, { 35942, 10, -4 }, { -33861, 10, -4 }, { -25529, 10, -4 }, { -34128, 10, -4 }, { 25876, 10, -4 }, { 11438, 10, -4 }, { 13883, 10, -4 }, { -2666, 10, -4 }, { 5047, 10, -4 }, { -4548, 10, -4 }, { -22358, 10, -4 }, { -16567, 10, -4 }, { 18561, 10, -4 }, { 24716, 10, -4 }, { -8796, 10, -4 }, { -1605, 10, -4 }, { 16881, 10, -4 }, { 8299, 10, -4 }, { 26411, 10, -4 }, { 12396, 10, -4 }, { 20482, 10, -4 }, { -2489, 10, -3 }, { -10363, 10, -4 }, { 38033, 10, -4 }, { 4532, 10, -3 }, { -40501, 10, -4 }, { -25664, 10, -4 }, { 24328, 10, -4 }, { 12564, 10, -4 }, { 6737, 10, -4 }, { 12926, 10, -4 }, { 23982, 10, -4 }, { -4474, 10, -4 }, { -10171, 10, -4 }, { -4213, 10, -4 } }, z { { -8793, 10, -4 }, { -8351, 10, -4 }, { -1696, 10, -3 }, { -129, 10, -3 }, { 5866, 10, -4 }, { -198, 10, -3 }, { 5512, 10, -4 }, { 3186, 10, -4 }, { 1536, 10, -4 }, { 6539, 10, -4 }, { 1297, 10, -4 }, { 19, 10, -2 }, { 1445, 10, -4 }, { 11597, 10, -4 }, { -11081, 10, -4 }, { -2234, 10, -4 }, { 8286, 10, -4 }, { -14392, 10, -4 }, { -4709, 10, -4 }, { -5419, 10, -4 }, { 5379, 10, -4 }, { 16612, 10, -4 }, { 6052, 10, -4 }, { -12809, 10, -4 }, { 16254, 10, -4 }, { 9332, 10, -4 }, { -727, 10, -3 }, { 12096, 10, -4 }, { -4439, 10, -4 }, { 4221, 10, -4 }, { 17309, 10, -4 }, { 11968, 10, -4 }, { -1085, 10, -4 }, { -4774, 10, -4 }, { -1064, 10, -4 }, { 11957, 10, -4 }, { 21749, 10, -4 }, { -18996, 10, -4 }, { 8474, 10, -4 }, { -7323, 10, -4 }, { 15934, 10, -4 }, { -24568, 10, -4 }, { 15023, 10, -4 }, { -4198, 10, -4 }, { 16114, 10, -4 }, { 26442, 10, -4 }, { 15947, 10, -4 }, { -2357, 10, -4 }, { 5641, 10, -4 }, { 15274, 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 "00AC4A3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 464857, 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 { 30446, 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 { "10064457 181 18272374187092974841", "1100329 8 18121780788576013935", "11014199 57 17834398204139633570", "11488393 25 17481153297437084030", "12156800 1 17979951446081574365", "12788726 201 18118103982922130466", "13140716 1 17977105982935203152", "13402501 40 18261682467579265433", "138480 1 16898485711641470967", "14223421 5 17760650265587417997", "14363568 33 17693396451042249803", "14765038 42 18271541848016463977", "14866123 147 18337095775627291554", "17138139 8 17697270240981123053", "19591789 44 18265613170082102166", "1979834 28 18122935078390932425", "20261772 1 18410296916853592320", "21041028 32 17761495089907200198", "21197605 99 18266475359387783451", "21202864 24 18411984688866981792", "21344244 78 17334198521565984467", "22113638 7 18336551620133960301", "23559900 14 17543341666350194096", "238 59 17832116365656613197", "5486654 2 18410863161332383188", "6438718 38 18131064995582555270", "7471813 234 17550378978975918382", "81228 2 18049980466962718056", "9709674 26 17472131783267042949" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 46322, 10, -2 }, { 811, 10, -2 }, { 57, 10, -1 }, { 125, 10, -2 }, { 499, 10, -2 }, { 253, 10, -2 }, { 1, 10, -1 }, { -41, 10, -1 }, { -26, 10, -1 }, { -543, 10, -2 }, { 138, 10, -2 }, { -1, 10, 0 }, { 14, 10, -2 }, { -121, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 918656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2791, 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, 77, 53, 17, 39, 82, 108, 60, 66, 116, 27, 90, 64, 34, 99, 14, 19, 86, 125, 95, 103, 115, 13, 91, 9, 12, 55, 23, 61, 74, 56, 78, 54, 40, 4, 114, 30, 119, 72, 79, 7, 46, 62, 43, 106, 113, 37, 8, 28, 26, 87, 33, 52, 69, 76, 71, 123, 80, 47, 70, 5, 92, 83, 6, 73, 97, 75, 112, 93, 111, 89, 88, 63, 57, 59, 84, 50, 110, 2, 31, 68, 126, 49, 107, 96, 38, 44, 10, 81, 58, 22, 45, 94, 36, 29, 41, 100, 11, 98, 104, 118, 32, 67, 20, 102, 48, 3, 124, 42, 85, 122, 65, 18, 121, 15, 109, 120, 21, 51, 16, 35, 117, 24, 105, 101, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.18", "10 0.27", "11 0.23", "12 -0.14", "13 0.27", "14 -0.15", "15 -0.15", "16 0.29", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.46", "20 0.57", "21 0.3", "3 -0.57", "37 0.15", "38 0.15", "4 -0.81", "41 0.15", "42 0.15", "43 0.37", "5 -0.73", "7 0.14", "9 0.27" } }, { 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 { 82, 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 { "6", "1 3 acceptor", "1 4 cation", "1 5 donor", "3 21 22 23 hydrophobe", "6 12 14 15 17 18 19 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }