PC-Compounds ::= { { id { id cid 2415319 }, 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 }, element { s, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 13, 14, 16, 22, 34, 22, 13, 15, 14, 15, 8, 9, 23, 24, 11, 12, 10, 25, 26, 11, 27, 28, 13, 14, 29, 17, 18, 19, 22, 20, 30, 21, 31, 21, 32, 33 }, order { single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { 36936, 10, -4 }, { -7975, 10, -4 }, { -5582, 10, -4 }, { -14299, 10, -4 }, { 18036, 10, -4 }, { -1963, 10, -4 }, { 19989, 10, -4 }, { 21976, 10, -4 }, { 34247, 10, -4 }, { 41785, 10, -4 }, { 33902, 10, -4 }, { 14707, 10, -4 }, { 21919, 10, -4 }, { 2384, 10, -4 }, { 6034, 10, -4 }, { -22833, 10, -4 }, { -2468, 10, -3 }, { -32713, 10, -4 }, { -36419, 10, -4 }, { -44454, 10, -4 }, { -46306, 10, -4 }, { -14693, 10, -4 }, { 16789, 10, -4 }, { 12879, 10, -4 }, { 39518, 10, -4 }, { 33916, 10, -4 }, { 41119, 10, -4 }, { 52281, 10, -4 }, { 2286, 10, -4 }, { -31485, 10, -4 }, { -37995, 10, -4 }, { -52154, 10, -4 }, { -55447, 10, -4 }, { 919, 10, -4 } }, y { { -10463, 10, -4 }, { -951, 10, -4 }, { 15823, 10, -4 }, { 30465, 10, -4 }, { -29195, 10, -4 }, { -24116, 10, -4 }, { 18127, 10, -4 }, { 4805, 10, -4 }, { 24414, 10, -4 }, { 16742, 10, -4 }, { 422, 10, -3 }, { -7297, 10, -4 }, { -16603, 10, -4 }, { -11583, 10, -4 }, { -32049, 10, -4 }, { -388, 10, -4 }, { 9245, 10, -4 }, { -9935, 10, -4 }, { 9331, 10, -4 }, { -9849, 10, -4 }, { -216, 10, -4 }, { 19472, 10, -4 }, { 17585, 10, -4 }, { 24135, 10, -4 }, { 22829, 10, -4 }, { 35203, 10, -4 }, { 22218, 10, -4 }, { 1515, 10, -3 }, { -42051, 10, -4 }, { -1753, 10, -3 }, { 16783, 10, -4 }, { -1728, 10, -3 }, { -15, 10, -3 }, { 22953, 10, -4 } }, z { { 10643, 10, -4 }, { -17182, 10, -4 }, { 15059, 10, -4 }, { 171, 10, -4 }, { 7705, 10, -4 }, { -5085, 10, -4 }, { -9653, 10, -4 }, { -3421, 10, -4 }, { -8642, 10, -4 }, { 266, 10, -3 }, { 326, 10, -3 }, { -2632, 10, -4 }, { 4896, 10, -4 }, { -762, 10, -3 }, { 2329, 10, -4 }, { -7211, 10, -4 }, { 27, 10, -2 }, { -9599, 10, -4 }, { 10234, 10, -4 }, { -2067, 10, -4 }, { 7849, 10, -4 }, { 5608, 10, -4 }, { -2009, 10, -3 }, { -3936, 10, -4 }, { -18146, 10, -4 }, { -6836, 10, -4 }, { 12116, 10, -4 }, { 49, 10, -4 }, { 4206, 10, -4 }, { -17283, 10, -4 }, { 17991, 10, -4 }, { -3923, 10, -4 }, { 13713, 10, -4 }, { 16823, 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 "0024DAD700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 702995, 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 { 45994, 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 { "10090160 65 18334572481754685667", "1100329 8 17978512262601907589", "11370993 70 18186799205708609075", "11578080 2 17605557630681623829", "12363563 72 15502382201152634495", "12390115 104 17829339321634556764", "12633257 1 17899697855988954601", "13009979 54 18056758724552149810", "13140716 1 18263919007300314170", "13224815 77 18202282494080617157", "14178342 30 18050840031721043000", "14223421 5 18267587901302412471", "14341114 328 18343587360653649059", "14787075 74 18196650920277913839", "14844126 61 15951866639123306050", "14955137 171 18264205817037895650", "17492 54 18266738176393362229", "17492 89 18265614290974394155", "20715895 44 17978221657147789565", "20739085 24 18186801345013649316", "21421861 104 18264780861175688913", "21524375 3 18343584079230050246", "21756936 100 18199466743955499908", "23559900 14 18123748656417453487", "2637199 183 18340218457157986454", "34934 24 18272089379785748269", "350125 39 18410856521507375412", "3797600 57 18060423507959413065", "392239 28 18196380436027451427", "44154327 71 18413112774859365605", "474 4 18335702770954581030", "5312544 6 18335140954967477940", "59755656 520 18264209287207434116", "6287921 2 18200879456956225854", "633830 44 18343309175210424511", "7097593 13 17905892478946493731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43875, 10, -2 }, { 796, 10, -2 }, { 321, 10, -2 }, { 124, 10, -2 }, { 313, 10, -2 }, { 73, 10, -2 }, { -12, 10, -2 }, { -173, 10, -2 }, { 15, 10, -1 }, { -176, 10, -2 }, { 28, 10, -2 }, { 23, 10, -2 }, { -13, 10, -2 }, { -138, 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 { 952951, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2419, 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, 18, 34, 31, 30, 27, 38, 35, 26, 16, 40, 28, 19, 25, 32, 22, 41, 5, 29, 42, 14, 17, 11, 15, 9, 20, 10, 36, 12, 21, 3, 4, 33, 37, 8, 23, 2, 13, 24, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.08", "10 0.18", "11 -0.14", "13 0.3", "14 0.41", "15 0.47", "16 0.1", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.2", "20 -0.15", "21 -0.15", "22 0.63", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.57", "5 -0.57", "6 -0.62", "7 0.18", "8 -0.18" } }, { 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 { 36, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "3 3 4 22 anion", "3 5 6 15 cation", "5 1 8 11 12 13 rings", "5 7 8 9 10 11 rings", "6 16 17 18 19 20 21 rings", "6 5 6 12 13 14 15 rings" } } }, count { heavy-atom 22, 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 1 } } }