PC-Compounds ::= { { id { id cid 45267820 }, 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, 55 }, element { o, n, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 10, 3, 4, 5, 8, 29, 30, 6, 11, 7, 12, 7, 10, 13, 9, 31, 32, 14, 33, 34, 15, 35, 36, 37, 17, 38, 18, 39, 22, 40, 41, 16, 20, 19, 24, 18, 42, 43, 21, 25, 23, 44, 23, 26, 45, 46, 47, 48, 27, 49, 28, 50, 51, 52, 53, 28, 54, 55 }, order { double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 9307, 10, -4 }, { -26022, 10, -4 }, { -40258, 10, -4 }, { -16712, 10, -4 }, { -19897, 10, -4 }, { -4359, 10, -4 }, { -622, 10, -3 }, { -4837, 10, -3 }, { -63251, 10, -4 }, { 8447, 10, -4 }, { -20495, 10, -4 }, { -25364, 10, -4 }, { 2445, 10, -4 }, { -70782, 10, -4 }, { 19742, 10, -4 }, { 323, 10, -2 }, { -16576, 10, -4 }, { -2882, 10, -4 }, { 42785, 10, -4 }, { 17555, 10, -4 }, { 40405, 10, -4 }, { -85484, 10, -4 }, { 27866, 10, -4 }, { 3468, 10, -3 }, { 55343, 10, -4 }, { 51047, 10, -4 }, { 4722, 10, -3 }, { 57531, 10, -4 }, { -43682, 10, -4 }, { -41966, 10, -4 }, { -47259, 10, -4 }, { -4421, 10, -3 }, { -67602, 10, -4 }, { -64359, 10, -4 }, { -12873, 10, -4 }, { -2968, 10, -3 }, { -21983, 10, -4 }, { -36005, 10, -4 }, { 13166, 10, -4 }, { -69917, 10, -4 }, { -66303, 10, -4 }, { -20498, 10, -4 }, { 3756, 10, -4 }, { 7876, 10, -4 }, { -90352, 10, -4 }, { -86689, 10, -4 }, { -90682, 10, -4 }, { 25952, 10, -4 }, { 26935, 10, -4 }, { 63689, 10, -4 }, { 47413, 10, -4 }, { 59527, 10, -4 }, { 54478, 10, -4 }, { 48925, 10, -4 }, { 67286, 10, -4 } }, y { { 24957, 10, -4 }, { 2242, 10, -4 }, { 4425, 10, -4 }, { 12123, 10, -4 }, { -10088, 10, -4 }, { 616, 10, -3 }, { -7899, 10, -4 }, { 1719, 10, -4 }, { 4999, 10, -4 }, { 13525, 10, -4 }, { 26415, 10, -4 }, { -2288, 10, -3 }, { -19007, 10, -4 }, { 2986, 10, -4 }, { 7682, 10, -4 }, { 5768, 10, -4 }, { -33744, 10, -4 }, { -31862, 10, -4 }, { 39, 10, -4 }, { 4, 10, -1 }, { -3606, 10, -4 }, { 6602, 10, -4 }, { -1633, 10, -4 }, { 9415, 10, -4 }, { -1874, 10, -4 }, { -9713, 10, -4 }, { 7441, 10, -4 }, { 1808, 10, -4 }, { -2145, 10, -4 }, { 14622, 10, -4 }, { -8774, 10, -4 }, { 7707, 10, -4 }, { -1357, 10, -4 }, { 15401, 10, -4 }, { 32514, 10, -4 }, { 2798, 10, -3 }, { 30358, 10, -4 }, { -24461, 10, -4 }, { -17895, 10, -4 }, { -7457, 10, -4 }, { 9187, 10, -4 }, { -43816, 10, -4 }, { -40466, 10, -4 }, { 5511, 10, -4 }, { 375, 10, -4 }, { 17094, 10, -4 }, { 5073, 10, -4 }, { -442, 10, -3 }, { 13707, 10, -4 }, { -6236, 10, -4 }, { -11904, 10, -4 }, { -2867, 10, -4 }, { -1919, 10, -3 }, { 10272, 10, -4 }, { 268, 10, -4 } }, z { { -7294, 10, -4 }, { -7513, 10, -4 }, { -9069, 10, -4 }, { -5734, 10, -4 }, { -7617, 10, -4 }, { -4665, 10, -4 }, { -5839, 10, -4 }, { 3652, 10, -4 }, { 2083, 10, -4 }, { -2647, 10, -4 }, { -5219, 10, -4 }, { -9133, 10, -4 }, { -556, 10, -3 }, { 15237, 10, -4 }, { 4529, 10, -4 }, { -1462, 10, -4 }, { -8821, 10, -4 }, { -7064, 10, -4 }, { 6123, 10, -4 }, { 17806, 10, -4 }, { 19474, 10, -4 }, { 13842, 10, -4 }, { 25265, 10, -4 }, { -14814, 10, -4 }, { 132, 10, -4 }, { 28057, 10, -4 }, { -20604, 10, -4 }, { -13146, 10, -4 }, { -1716, 10, -3 }, { -12661, 10, -4 }, { 664, 10, -3 }, { 11858, 10, -4 }, { -5721, 10, -4 }, { -1214, 10, -4 }, { -291, 10, -4 }, { 534, 10, -4 }, { -15321, 10, -4 }, { -10519, 10, -4 }, { -4336, 10, -4 }, { 18456, 10, -4 }, { 23089, 10, -4 }, { -9978, 10, -4 }, { -6886, 10, -4 }, { 22526, 10, -4 }, { 6268, 10, -4 }, { 10962, 10, -4 }, { 23352, 10, -4 }, { 35595, 10, -4 }, { -21108, 10, -4 }, { 556, 10, -3 }, { 3816, 10, -3 }, { 2913, 10, -3 }, { 23774, 10, -4 }, { -30951, 10, -4 }, { -17666, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2BB6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 7303, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3564, 10, -2 } }, { 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 18272378554831660199", "10674148 151 17988651770471641298", "11578080 2 17843398737884713216", "12236239 1 17822005385692856124", "12553582 1 18335969948201525804", "12633257 1 18343012328624966637", "12788726 201 18334011653520955120", "13140716 1 18267577091086077549", "13540713 5 18122621927724250701", "13583140 156 16878207719886806999", "13617811 41 18410862040451265237", "13692114 37 17846211220389447343", "13726171 33 18122639498456882156", "13914758 101 14620527687677121755", "14294032 229 18412824660644217077", "14790565 3 18339935861153438557", "15537594 2 17968090949807456466", "16728300 4 17678720259838949651", "16752209 62 18337653291940005654", "1813 80 17170655707095613138", "18335252 114 14907896030023626457", "19319366 153 17676202503070946306", "20600515 1 18128514094594990848", "20715895 44 12895086093494585601", "21033648 29 17274812610533957834", "21781051 124 18263098694068856815", "21814621 53 15913329117757978975", "22182313 1 18194956345357873141", "22224240 67 18272370876400656819", "22956985 138 17902792960005647219", "23522609 53 17678483933981045477", "23559900 14 18059291080414787828", "23569914 2 14688872111084489531", "23569943 247 17416413060629938215", "24893992 56 17775286080836501515", "2838139 119 14836130927616515209", "3009799 131 9511462183115486151", "3178227 256 18337404798550248481", "34797466 226 14418140625085710925", "404807 14 13969515550005985925", "4098825 35 14692563334917496477", "46194498 28 14273458093590071062", "465052 167 17894632548133720033", "5104073 3 18267853068098370667", "5385378 56 18201726094353736039", "54039377 194 17677042435661102626", "59755656 215 17775292625401406645", "59755656 520 17846778508211597991" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56538, 10, -2 }, { 1568, 10, -2 }, { 25, 10, -1 }, { 207, 10, -2 }, { 2292, 10, -2 }, { 207, 10, -2 }, { 14, 10, -1 }, { -399, 10, -2 }, { 666, 10, -2 }, { 166, 10, -2 }, { -11, 10, -1 }, { -288, 10, -2 }, { 0, 10, 0 }, { -158, 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 { 1239005, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3097, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 71, 142, 90, 136, 91, 137, 46, 110, 121, 92, 117, 83, 138, 118, 51, 95, 77, 73, 39, 134, 111, 44, 79, 100, 30, 144, 126, 49, 97, 50, 125, 113, 104, 8, 105, 66, 143, 85, 101, 107, 56, 76, 119, 20, 114, 106, 45, 41, 103, 70, 34, 53, 116, 75, 123, 35, 19, 131, 78, 64, 87, 108, 11, 29, 102, 133, 42, 15, 96, 140, 23, 80, 12, 55, 124, 132, 93, 57, 28, 67, 40, 10, 25, 17, 130, 60, 7, 115, 24, 81, 62, 141, 82, 4, 52, 139, 89, 59, 99, 16, 9, 127, 120, 54, 74, 61, 86, 128, 38, 84, 26, 68, 32, 129, 94, 48, 43, 72, 14, 13, 31, 109, 58, 33, 65, 36, 122, 88, 47, 63, 2, 69, 98, 27, 37, 5, 22, 135, 6, 18, 3, 112 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.57", "11 0.18", "12 -0.15", "13 -0.15", "15 0.09", "17 -0.15", "18 -0.15", "2 0.05", "20 -0.15", "21 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.15", "28 -0.15", "3 0.26", "38 0.15", "39 0.15", "4 -0.33", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.15", "50 0.15", "54 0.15", "55 0.15", "6 -0.09" } }, { 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 { 6, 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 acceptor", "1 2 cation", "1 22 hydrophobe", "5 2 4 5 6 7 rings", "6 15 16 19 20 21 23 rings", "6 16 19 24 25 27 28 rings", "6 5 7 12 13 17 18 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 } } }