PC-Compounds ::= { { id { id cid 49790216 }, 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 }, element { o, 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, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 15, 18, 24, 28, 25, 29, 26, 30, 18, 20, 37, 8, 19, 27, 21, 10, 11, 14, 13, 15, 12, 16, 18, 19, 21, 17, 31, 32, 17, 33, 34, 35, 22, 23, 36, 25, 38, 24, 39, 26, 26, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, 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, 49, 50, 51 }, conformers { { x { { 13385, 10, -4 }, { -12543, 10, -4 }, { -44958, 10, -4 }, { -57756, 10, -4 }, { -64663, 10, -4 }, { -11408, 10, -4 }, { 70899, 10, -4 }, { 68536, 10, -4 }, { 30856, 10, -4 }, { 35763, 10, -4 }, { 17052, 10, -4 }, { 8385, 10, -4 }, { 49608, 10, -4 }, { 36544, 10, -4 }, { 24783, 10, -4 }, { 14257, 10, -4 }, { 28081, 10, -4 }, { -5953, 10, -4 }, { 59889, 10, -4 }, { -24953, 10, -4 }, { 55513, 10, -4 }, { -34849, 10, -4 }, { -28394, 10, -4 }, { -4173, 10, -3 }, { -48185, 10, -4 }, { -51625, 10, -4 }, { 84194, 10, -4 }, { -44968, 10, -4 }, { -53392, 10, -4 }, { -72369, 10, -4 }, { 47247, 10, -4 }, { 23415, 10, -4 }, { 8092, 10, -4 }, { 32355, 10, -4 }, { 60349, 10, -4 }, { 50947, 10, -4 }, { -5002, 10, -4 }, { -32224, 10, -4 }, { -20724, 10, -4 }, { 87087, 10, -4 }, { 90986, 10, -4 }, { 84231, 10, -4 }, { -52243, 10, -4 }, { -47803, 10, -4 }, { -34981, 10, -4 }, { -48987, 10, -4 }, { -46792, 10, -4 }, { -6231, 10, -3 }, { -68114, 10, -4 }, { -72888, 10, -4 }, { -82508, 10, -4 } }, y { { 4966, 10, -4 }, { -2708, 10, -3 }, { 29743, 10, -4 }, { -14445, 10, -4 }, { 11682, 10, -4 }, { -4462, 10, -4 }, { 11242, 10, -4 }, { 20332, 10, -4 }, { -836, 10, -3 }, { 4635, 10, -4 }, { -7631, 10, -4 }, { -18368, 10, -4 }, { 8752, 10, -4 }, { -20641, 10, -4 }, { 12315, 10, -4 }, { -30481, 10, -4 }, { -31623, 10, -4 }, { -17117, 10, -4 }, { 4043, 10, -4 }, { -356, 10, -4 }, { 18765, 10, -4 }, { -948, 10, -3 }, { 12812, 10, -4 }, { 16856, 10, -4 }, { -5436, 10, -4 }, { 7731, 10, -4 }, { 9871, 10, -4 }, { 39106, 10, -4 }, { -27697, 10, -4 }, { 10326, 10, -4 }, { -21876, 10, -4 }, { 2265, 10, -3 }, { -39275, 10, -4 }, { -4118, 10, -3 }, { -3523, 10, -4 }, { 25019, 10, -4 }, { 2875, 10, -4 }, { -19623, 10, -4 }, { 19972, 10, -4 }, { 19424, 10, -4 }, { 7198, 10, -4 }, { 2038, 10, -4 }, { 36189, 10, -4 }, { 48889, 10, -4 }, { 39879, 10, -4 }, { -32576, 10, -4 }, { -2794, 10, -3 }, { -33477, 10, -4 }, { 16399, 10, -4 }, { -163, 10, -4 }, { 13866, 10, -4 } }, z { { 4613, 10, -4 }, { 4176, 10, -4 }, { -6827, 10, -4 }, { 6484, 10, -4 }, { 425, 10, -4 }, { -1965, 10, -4 }, { -2178, 10, -4 }, { 7435, 10, -4 }, { -636, 10, -4 }, { 2302, 10, -4 }, { 928, 10, -4 }, { -1041, 10, -4 }, { 2014, 10, -4 }, { -4438, 10, -4 }, { 5418, 10, -4 }, { -4817, 10, -4 }, { -6491, 10, -4 }, { 709, 10, -4 }, { -5782, 10, -4 }, { -136, 10, -3 }, { 9955, 10, -4 }, { 2297, 10, -4 }, { -4415, 10, -4 }, { -3813, 10, -4 }, { 29, 10, -2 }, { -157, 10, -4 }, { -7627, 10, -4 }, { 3935, 10, -4 }, { 9448, 10, -4 }, { -11494, 10, -4 }, { -5718, 10, -4 }, { 8269, 10, -4 }, { -6562, 10, -4 }, { -9418, 10, -4 }, { -13495, 10, -4 }, { 17501, 10, -4 }, { -4907, 10, -4 }, { 4653, 10, -4 }, { -7278, 10, -4 }, { -12077, 10, -4 }, { 507, 10, -4 }, { -15246, 10, -4 }, { 11576, 10, -4 }, { -39, 10, -4 }, { 835, 10, -3 }, { 684, 10, -4 }, { 18188, 10, -4 }, { 12097, 10, -4 }, { -19546, 10, -4 }, { -14578, 10, -4 }, { -9437, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BD0800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1058697, 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 { 55937, 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 { "10 15 18186522098903458209", "10050765 1 18411136931254121230", "100830 39 18409168852304286034", "10369192 42 18410855495084253268", "10411042 1 17765153866049115598", "10595046 47 18270956852659874623", "10835480 77 18410008815470214109", "11497681 19 17773874375993872647", "11719270 70 18343013360161247546", "12293681 160 17775287170977856378", "12730499 353 18342462551795411898", "13402501 40 18411417332198169032", "13911987 19 17418374684368935599", "14294032 229 18200591535344555590", "14394314 77 18200038326862927777", "14790565 3 18266461087164063388", "15064986 266 18340775832766174721", "15183329 4 16271930415355880340", "15289351 153 18341607080625619520", "15351339 4 18270674251774537833", "15927050 60 18411416254879711774", "15961568 22 18260266334814453005", "17844677 252 18269280058630372543", "17980427 26 18190725454257878158", "18608769 82 18340207500580642539", "19611394 137 17825119348203285059", "20554085 129 17774705538333493818", "21033648 144 18342182137754634115", "21033648 29 18057030523410485504", "21279426 13 18271815592958811742", "23559900 14 18409165477203848187", "23569914 152 16837989555980547932", "2747138 104 18188789347894323211", "2838139 119 18343013428758813950", "335352 9 18342177744599157222", "3411729 13 18334855001057809138", "34797466 226 17988928812746983311", "4073 2 18260553307628851219", "5104073 3 18261395486143115291", "5265222 85 18267308823587781772", "59755656 215 18341896282021850132" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5731, 10, -1 }, { 2063, 10, -2 }, { 372, 10, -2 }, { 86, 10, -2 }, { 941, 10, -2 }, { 29, 10, -2 }, { 1, 10, -2 }, { -133, 10, -1 }, { 158, 10, -2 }, { -23, 10, -1 }, { -14, 10, -2 }, { -8, 10, -2 }, { -6, 10, -2 }, { 205, 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 { 1263138, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3128, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 5, 29, 32, 8, 27, 28, 13, 37, 26, 2, 36, 10, 16, 18, 31, 3, 14, 11, 42, 15, 33, 38, 34, 40, 21, 25, 6, 19, 24, 20, 9, 43, 4, 39, 35, 22, 12, 7, 41, 17, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.28", "11 0.14", "12 0.09", "14 -0.15", "15 -0.01", "16 -0.15", "17 -0.15", "18 0.54", "19 -0.3", "2 -0.57", "20 0.12", "21 0.14", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 0.08", "27 0.26", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.36", "5 -0.36", "6 -0.55", "7 0.31", "8 -0.71" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 acceptor", "5 1 9 10 11 15 rings", "5 7 8 13 19 21 rings", "6 20 22 23 24 25 26 rings", "6 9 11 12 14 16 17 rings" } } }, count { heavy-atom 30, 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 2 } } }