PC-Compounds ::= { { id { id cid 9486915 }, 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, 51, 52, 53, 54 }, element { s, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 7, 9, 11, 15, 10, 6, 9, 10, 9, 18, 17, 29, 30, 10, 14, 11, 12, 31, 32, 33, 34, 20, 35, 36, 14, 16, 19, 37, 16, 21, 38, 39, 40, 41, 22, 24, 23, 42, 43, 44, 45, 23, 46, 25, 26, 47, 27, 48, 28, 49, 50, 51, 52, 28, 53, 54 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 1, lbottom 10, right 14, rtop 37, rbottom 13, parity opposite, type planar } }, 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, 51, 52, 53, 54 }, conformers { { x { { 2059, 10, -3 }, { -51547, 10, -4 }, { -9611, 10, -4 }, { 12826, 10, -4 }, { 3561, 10, -3 }, { 1302, 10, -3 }, { 4264, 10, -4 }, { -59781, 10, -4 }, { 23986, 10, -4 }, { 1339, 10, -4 }, { -4775, 10, -3 }, { -56377, 10, -4 }, { -18786, 10, -4 }, { -477, 10, -3 }, { -41815, 10, -4 }, { -28561, 10, -4 }, { 9229, 10, -4 }, { 45342, 10, -4 }, { -21877, 10, -4 }, { -68299, 10, -4 }, { -45101, 10, -4 }, { 4696, 10, -3 }, { -35132, 10, -4 }, { 53346, 10, -4 }, { 56666, 10, -4 }, { 38463, 10, -4 }, { 63052, 10, -4 }, { 64714, 10, -4 }, { 23024, 10, -4 }, { 5948, 10, -4 }, { -68018, 10, -4 }, { -63405, 10, -4 }, { -39719, 10, -4 }, { -44378, 10, -4 }, { -48042, 10, -4 }, { -53124, 10, -4 }, { -2058, 10, -4 }, { -25737, 10, -4 }, { 9389, 10, -4 }, { 16186, 10, -4 }, { -82, 10, -3 }, { -14198, 10, -4 }, { -65643, 10, -4 }, { -76734, 10, -4 }, { -71576, 10, -4 }, { -55407, 10, -4 }, { -37691, 10, -4 }, { 52151, 10, -4 }, { 58072, 10, -4 }, { 42696, 10, -4 }, { 37737, 10, -4 }, { 28412, 10, -4 }, { 6932, 10, -3 }, { 72269, 10, -4 } }, y { { -74, 10, -2 }, { -3808, 10, -4 }, { -5771, 10, -4 }, { 1139, 10, -4 }, { 5731, 10, -4 }, { 7452, 10, -4 }, { -104, 10, -2 }, { 18581, 10, -4 }, { 832, 10, -4 }, { -4893, 10, -4 }, { 9916, 10, -4 }, { 33445, 10, -4 }, { -19417, 10, -4 }, { -16797, 10, -4 }, { -12723, 10, -4 }, { -10242, 10, -4 }, { 22095, 10, -4 }, { 4034, 10, -4 }, { -31001, 10, -4 }, { 42052, 10, -4 }, { -24344, 10, -4 }, { 13588, 10, -4 }, { -33482, 10, -4 }, { -7351, 10, -4 }, { 11742, 10, -4 }, { 25868, 10, -4 }, { -9196, 10, -4 }, { 35, 10, -3 }, { 6477, 10, -4 }, { 2231, 10, -4 }, { 16282, 10, -4 }, { 15924, 10, -4 }, { 12336, 10, -4 }, { 12034, 10, -4 }, { 35646, 10, -4 }, { 3611, 10, -3 }, { -2061, 10, -3 }, { -1421, 10, -4 }, { 26656, 10, -4 }, { 27616, 10, -4 }, { 23333, 10, -4 }, { -38195, 10, -4 }, { 52658, 10, -4 }, { 40329, 10, -4 }, { 39865, 10, -4 }, { -26329, 10, -4 }, { -42529, 10, -4 }, { -14836, 10, -4 }, { 19075, 10, -4 }, { 33453, 10, -4 }, { 30473, 10, -4 }, { 23483, 10, -4 }, { -18065, 10, -4 }, { -1091, 10, -4 } }, z { { 6326, 10, -4 }, { 8727, 10, -4 }, { -17047, 10, -4 }, { -16698, 10, -4 }, { -11247, 10, -4 }, { -29814, 10, -4 }, { 1825, 10, -4 }, { 6179, 10, -4 }, { -866, 10, -3 }, { -11656, 10, -4 }, { 962, 10, -3 }, { 6782, 10, -4 }, { 5497, 10, -4 }, { 9268, 10, -4 }, { 5398, 10, -4 }, { 8965, 10, -4 }, { -28982, 10, -4 }, { -1236, 10, -4 }, { -1433, 10, -4 }, { 2922, 10, -4 }, { -1582, 10, -4 }, { 8754, 10, -4 }, { -4998, 10, -4 }, { -1466, 10, -4 }, { 186, 10, -2 }, { 9164, 10, -4 }, { 838, 10, -3 }, { 18413, 10, -4 }, { -34163, 10, -4 }, { -36353, 10, -4 }, { 13052, 10, -4 }, { -3831, 10, -4 }, { 2535, 10, -4 }, { 19832, 10, -4 }, { 1, 10, -3 }, { 16905, 10, -4 }, { 19094, 10, -4 }, { 14644, 10, -4 }, { -38927, 10, -4 }, { -22574, 10, -4 }, { -2481, 10, -3 }, { -4149, 10, -4 }, { 3438, 10, -4 }, { 9683, 10, -4 }, { -7291, 10, -4 }, { -439, 10, -3 }, { -10437, 10, -4 }, { -9255, 10, -4 }, { 26497, 10, -4 }, { 15841, 10, -4 }, { -746, 10, -4 }, { 1277, 10, -3 }, { 8232, 10, -4 }, { 26081, 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 "0090C24300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 74244, 10, -3 } }, { 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 { "10190108 129 16951412014263116776", "10764073 3 18339637846251616868", "10864689 126 18124601885946808889", "12107183 9 18186523193650554974", "12422481 6 17676486112161314151", "12633257 1 15936705834465165659", "13103583 49 16515978029210417689", "13257819 101 17418093234549988621", "13631057 29 10375863053143242687", "13673619 4 12540704725444034725", "13911987 19 15195291974963976426", "14223995 32 18267302041238757729", "14251764 30 10809640211749304985", "14739800 52 17906180894506426644", "14767858 380 13183014112158752649", "15419008 42 17846505781165637942", "15475509 8 17896623729395499894", "15484559 13 14104931316563301067", "1813 80 17386278909172526998", "18222031 100 17386557098509915894", "19304671 126 17200240219109369305", "21054139 6 11959728244182842004", "21304303 282 18271800229866614775", "21792965 301 17345458298071600888", "21859007 373 18267307534184690693", "22849341 161 17168146766866885572", "2303208 19 13479130215896356122", "23522609 53 17677353691713820156", "23559900 14 17559141863553866486", "23569914 2 17198776940039942505", "23569943 247 17241863459654025106", "23845131 108 17320394823547991932", "2838139 119 18343861109179457529", "312425 54 18335132120768708090", "314173 85 17386555981834126102", "3459 39 18337945710852466017", "5104073 3 17459195251281239752", "5283173 99 18272653480178443219", "6201320 77 14346352304207490169", "6371009 1 18333734641890555845", "8217 86 8646479722232756921", "9971528 1 17823411789929592366", "9981440 41 18335715910225294123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 55838, 10, -2 }, { 171, 10, -1 }, { 388, 10, -2 }, { 205, 10, -2 }, { 15, 10, -1 }, { 18, 10, -1 }, { 173, 10, -2 }, { 1128, 10, -2 }, { -967, 10, -2 }, { 945, 10, -2 }, { -28, 10, -2 }, { -207, 10, -2 }, { 112, 10, -2 }, { -82, 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 { 1174216, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3171, 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, 42, 8, 32, 9, 44, 34, 12, 7, 45, 24, 25, 37, 6, 16, 20, 27, 39, 18, 29, 15, 17, 30, 3, 5, 21, 2, 35, 31, 23, 47, 46, 36, 10, 14, 26, 28, 4, 41, 40, 13, 43, 11, 38, 22, 19, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.24", "10 0.62", "11 0.28", "13 0.03", "14 -0.18", "15 0.08", "16 -0.15", "18 0.18", "19 -0.15", "2 -0.36", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.15", "28 -0.15", "3 -0.57", "37 0.15", "38 0.15", "4 -0.42", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.63", "53 0.15", "54 0.15", "6 0.3", "7 0.12", "9 0.65" } }, { 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 { 74, 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 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "5 1 4 7 9 10 rings", "6 13 15 16 19 21 23 rings", "6 18 22 24 25 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }