PC-Compounds ::= { { id { id cid 19686835 }, 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 }, element { s, s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 26, 27, 27, 27 }, aid2 { 16, 20, 14, 15, 17, 26, 24, 27, 24, 10, 11, 14, 12, 13, 15, 14, 16, 36, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 17, 18, 21, 19, 24, 20, 22, 23, 25, 37, 38, 39, 40, 41, 42, 43, 26, 44, 45, 46, 47, 48 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 36905, 10, -4 }, { 15376, 10, -4 }, { -46372, 10, -4 }, { -2664, 10, -3 }, { 11323, 10, -4 }, { 18358, 10, -4 }, { 2273, 10, -4 }, { -25084, 10, -4 }, { 24781, 10, -4 }, { -1957, 10, -4 }, { -6432, 10, -4 }, { -16388, 10, -4 }, { -20871, 10, -4 }, { 14098, 10, -4 }, { -37032, 10, -4 }, { 28178, 10, -4 }, { -38075, 10, -4 }, { 25631, 10, -4 }, { 31028, 10, -4 }, { 37421, 10, -4 }, { -48909, 10, -4 }, { 29899, 10, -4 }, { 44269, 10, -4 }, { 18373, 10, -4 }, { -43814, 10, -4 }, { -30223, 10, -4 }, { 3881, 10, -4 }, { -1291, 10, -4 }, { 4332, 10, -4 }, { -3188, 10, -4 }, { -6196, 10, -4 }, { -19922, 10, -4 }, { -17084, 10, -4 }, { -2188, 10, -3 }, { -27456, 10, -4 }, { 31313, 10, -4 }, { -5921, 10, -3 }, { 36787, 10, -4 }, { 19771, 10, -4 }, { 32367, 10, -4 }, { 47396, 10, -4 }, { 37646, 10, -4 }, { 53218, 10, -4 }, { -49353, 10, -4 }, { -22135, 10, -4 }, { 3529, 10, -4 }, { 8493, 10, -4 }, { -6347, 10, -4 } }, y { { 4838, 10, -4 }, { -41157, 10, -4 }, { -11995, 10, -4 }, { 15949, 10, -4 }, { 7558, 10, -4 }, { -13916, 10, -4 }, { -18471, 10, -4 }, { -11887, 10, -4 }, { -16913, 10, -4 }, { -6193, 10, -4 }, { -23474, 10, -4 }, { -7388, 10, -4 }, { -24481, 10, -4 }, { -24433, 10, -4 }, { -5698, 10, -4 }, { -3784, 10, -4 }, { 8726, 10, -4 }, { 3356, 10, -4 }, { 16511, 10, -4 }, { 18653, 10, -4 }, { 16755, 10, -4 }, { 2673, 10, -3 }, { 3085, 10, -3 }, { -194, 10, -3 }, { 29926, 10, -4 }, { 28903, 10, -4 }, { 2975, 10, -4 }, { 2048, 10, -4 }, { -3949, 10, -4 }, { -32915, 10, -4 }, { -16082, 10, -4 }, { 1916, 10, -4 }, { -15069, 10, -4 }, { -32348, 10, -4 }, { -26991, 10, -4 }, { -21378, 10, -4 }, { 13624, 10, -4 }, { 35095, 10, -4 }, { 30874, 10, -4 }, { 22507, 10, -4 }, { 30094, 10, -4 }, { 39538, 10, -4 }, { 3282, 10, -3 }, { 39025, 10, -4 }, { 36063, 10, -4 }, { 11142, 10, -4 }, { -5675, 10, -4 }, { 678, 10, -4 } }, z { { 19167, 10, -4 }, { 605, 10, -3 }, { -4844, 10, -4 }, { 1439, 10, -4 }, { -22217, 10, -4 }, { -18349, 10, -4 }, { 3764, 10, -4 }, { 4232, 10, -4 }, { 10782, 10, -4 }, { 10439, 10, -4 }, { -6832, 10, -4 }, { 15226, 10, -4 }, { -1989, 10, -4 }, { 6664, 10, -4 }, { 152, 10, -4 }, { 7404, 10, -4 }, { 2022, 10, -4 }, { -387, 10, -3 }, { -2953, 10, -4 }, { 906, 10, -3 }, { 4364, 10, -4 }, { -13659, 10, -4 }, { 13903, 10, -4 }, { -15147, 10, -4 }, { 5302, 10, -4 }, { 3452, 10, -4 }, { -33561, 10, -4 }, { 3277, 10, -4 }, { 19098, 10, -4 }, { -11257, 10, -4 }, { -1488, 10, -3 }, { 19723, 10, -4 }, { 23034, 10, -4 }, { 5578, 10, -4 }, { -10368, 10, -4 }, { 17166, 10, -4 }, { 5301, 10, -4 }, { -12081, 10, -4 }, { -13991, 10, -4 }, { -23456, 10, -4 }, { 24371, 10, -4 }, { 13109, 10, -4 }, { 7905, 10, -4 }, { 7102, 10, -4 }, { 3289, 10, -4 }, { -40827, 10, -4 }, { -38413, 10, -4 }, { -30479, 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 "012C65B300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 825913, 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 { 40598, 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 { "10382601 240 16588887748986228910", "10646746 165 18412546500490357537", "10670039 82 18336556018111899972", "11421498 54 17342341380406823926", "11582403 64 17488164067391005258", "11640471 11 18189617318408890442", "11725454 13 17487891422882840656", "12173636 292 18267860756100775575", "12422481 6 17604971668530838912", "12633257 1 18041548174998193008", "12788726 201 17612324347261692395", "13965767 371 18041269989749743922", "14251764 3 17774159148919481408", "14251764 38 18271805683662528129", "14739800 52 18125702716445615056", "15163728 17 18337967782404277292", "15420108 30 18267000831198545602", "17349148 13 17676490579322901867", "17980427 23 17982989194693337411", "17980427 26 18341598318665937406", "20600515 1 17338713760712709938", "20715895 44 18051965923354988409", "20739085 24 17675924292169257774", "21458453 9 17765480567109867769", "21756936 100 17984124127776331296", "21860390 5 17771056099398303604", "21864079 5 18410860919580214843", "22749437 52 18187367627555977277", "23419403 2 17611165080165143670", "235170 7 17060344045678749965", "23559900 14 17915749677861611231", "238 59 15626508297879122954", "3472631 163 18201717298355613905", "38570 142 17097512023123718092", "44802255 64 17055847198378785956", "469060 322 17976560599888679331", "474 4 17676780785952294459", "550186 7 17911249630652313932", "5951187 136 17629209208422937257", "6287921 2 18264209123645242031", "6328613 192 18187370973963332956", "7064713 232 18334571343525522853", "7808743 9 18197493133141581064", "9981440 41 18335418027666209411" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52493, 10, -2 }, { 892, 10, -2 }, { 427, 10, -2 }, { 201, 10, -2 }, { 671, 10, -2 }, { 98, 10, -2 }, { -17, 10, -1 }, { -783, 10, -2 }, { 287, 10, -2 }, { -71, 10, -2 }, { 9, 10, -1 }, { -169, 10, -2 }, { -38, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1099432, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2996, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 71, 92, 139, 125, 65, 104, 169, 180, 113, 118, 148, 135, 39, 14, 177, 181, 36, 131, 137, 70, 111, 24, 78, 138, 47, 72, 174, 54, 163, 108, 60, 89, 57, 84, 1, 159, 143, 32, 158, 10, 126, 43, 145, 66, 140, 83, 62, 142, 35, 93, 149, 64, 155, 167, 40, 23, 152, 58, 176, 115, 133, 170, 129, 12, 79, 173, 103, 160, 44, 87, 172, 41, 85, 128, 74, 114, 121, 73, 124, 150, 154, 77, 165, 21, 26, 97, 120, 3, 127, 141, 6, 22, 153, 81, 67, 90, 178, 146, 4, 19, 95, 31, 25, 161, 117, 179, 144, 69, 101, 80, 45, 20, 34, 136, 162, 94, 5, 168, 105, 11, 123, 130, 7, 8, 17, 156, 76, 16, 122, 112, 98, 119, 86, 164, 13, 61, 171, 50, 99, 38, 28, 49, 30, 56, 48, 53, 9, 109, 27, 42, 51, 68, 63, 91, 82, 75, 88, 116, 102, 166, 175, 96, 18, 37, 52, 106, 151, 147, 33, 59, 134, 107, 55, 132, 15, 46, 100, 110, 157, 29 } } } } }, 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 -0.08", "10 0.3", "11 0.3", "12 0.3", "13 0.3", "14 0.5", "15 0.71", "16 0.1", "17 0.05", "18 -0.09", "19 -0.18", "2 -0.38", "20 -0.14", "21 -0.15", "22 0.18", "23 0.18", "24 0.81", "25 -0.15", "26 -0.01", "27 0.28", "3 -0.57", "36 0.37", "37 0.15", "4 -0.28", "44 0.15", "45 0.15", "5 -0.43", "6 -0.57", "7 -0.66", "8 -0.66", "9 -0.49" } }, { 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 { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 9 donor", "5 1 16 18 19 20 rings", "5 4 17 21 25 26 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 } } }