PC-Compounds ::= { { id { id cid 6450 }, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, element { br, br, s, o, o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 24, 25, 4, 5, 6, 13, 9, 26, 62, 27, 63, 10, 11, 12, 13, 18, 14, 16, 15, 17, 21, 24, 29, 25, 30, 19, 36, 20, 37, 28, 38, 22, 26, 23, 27, 31, 39, 32, 33, 40, 34, 35, 41, 26, 27, 31, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 23034, 10, -4 }, { -22775, 10, -4 }, { 295, 10, -4 }, { 2593, 10, -4 }, { -12393, 10, -4 }, { 12683, 10, -4 }, { 47434, 10, -4 }, { -46311, 10, -4 }, { 417, 10, -4 }, { -1327, 10, -4 }, { 12948, 10, -4 }, { -12041, 10, -4 }, { -1747, 10, -4 }, { 12301, 10, -4 }, { -117, 10, -2 }, { 2519, 10, -3 }, { -23909, 10, -4 }, { -2386, 10, -4 }, { 36718, 10, -4 }, { -35366, 10, -4 }, { -3146, 10, -4 }, { 49685, 10, -4 }, { -4793, 10, -3 }, { 2383, 10, -3 }, { -23157, 10, -4 }, { 36037, 10, -4 }, { -3499, 10, -3 }, { -388, 10, -3 }, { -934, 10, -4 }, { 1137, 10, -4 }, { -4263, 10, -4 }, { 53992, 10, -4 }, { 49455, 10, -4 }, { -53081, 10, -4 }, { -46414, 10, -4 }, { 25893, 10, -4 }, { -24629, 10, -4 }, { -1758, 10, -4 }, { -3328, 10, -4 }, { 57725, 10, -4 }, { -55963, 10, -4 }, { -4647, 10, -4 }, { -5601, 10, -4 }, { 488, 10, -4 }, { -8038, 10, -4 }, { 7409, 10, -4 }, { 6894, 10, -4 }, { -751, 10, -4 }, { -5375, 10, -4 }, { 47112, 10, -4 }, { 63956, 10, -4 }, { 54403, 10, -4 }, { 46613, 10, -4 }, { 59364, 10, -4 }, { 42375, 10, -4 }, { -5439, 10, -3 }, { -62781, 10, -4 }, { -46224, 10, -4 }, { -3926, 10, -3 }, { -56028, 10, -4 }, { -4295, 10, -3 }, { 45186, 10, -4 }, { -44304, 10, -4 } }, y { { -32501, 10, -4 }, { -39912, 10, -4 }, { 25829, 10, -4 }, { 9721, 10, -4 }, { 28018, 10, -4 }, { 31866, 10, -4 }, { -22951, 10, -4 }, { -27321, 10, -4 }, { 4897, 10, -4 }, { 17617, 10, -4 }, { -2767, 10, -4 }, { -3984, 10, -4 }, { 29431, 10, -4 }, { -12463, 10, -4 }, { -15849, 10, -4 }, { 81, 10, -4 }, { -39, 10, -4 }, { 18556, 10, -4 }, { -6726, 10, -4 }, { -7915, 10, -4 }, { 42022, 10, -4 }, { -35, 10, -2 }, { -3482, 10, -4 }, { -1927, 10, -3 }, { -23724, 10, -4 }, { -16402, 10, -4 }, { -19758, 10, -4 }, { 31159, 10, -4 }, { -1534, 10, -3 }, { -19866, 10, -4 }, { 42802, 10, -4 }, { 11102, 10, -4 }, { -6587, 10, -4 }, { 9969, 10, -4 }, { -2715, 10, -4 }, { 7679, 10, -4 }, { 9193, 10, -4 }, { 10061, 10, -4 }, { 50952, 10, -4 }, { -9674, 10, -4 }, { -10717, 10, -4 }, { 31955, 10, -4 }, { -24169, 10, -4 }, { -17734, 10, -4 }, { -7272, 10, -4 }, { -11732, 10, -4 }, { -26622, 10, -4 }, { -25237, 10, -4 }, { 52481, 10, -4 }, { 18215, 10, -4 }, { 12868, 10, -4 }, { 13398, 10, -4 }, { -17018, 10, -4 }, { -5004, 10, -4 }, { -208, 10, -4 }, { 9524, 10, -4 }, { 12441, 10, -4 }, { 18216, 10, -4 }, { 4997, 10, -4 }, { -364, 10, -4 }, { -1229, 10, -3 }, { -29285, 10, -4 }, { -35143, 10, -4 } }, z { { 29469, 10, -4 }, { -22633, 10, -4 }, { -18502, 10, -4 }, { -16383, 10, -4 }, { -2511, 10, -3 }, { -22916, 10, -4 }, { 1337, 10, -3 }, { -7362, 10, -4 }, { -2688, 10, -4 }, { 565, 10, -3 }, { 184, 10, -3 }, { -4112, 10, -4 }, { -1725, 10, -4 }, { 11878, 10, -4 }, { -11479, 10, -4 }, { -4254, 10, -4 }, { 2113, 10, -4 }, { 19496, 10, -4 }, { -338, 10, -4 }, { 982, 10, -4 }, { 3742, 10, -4 }, { -7009, 10, -4 }, { 7731, 10, -4 }, { 15795, 10, -4 }, { -12611, 10, -4 }, { 9685, 10, -4 }, { -6379, 10, -4 }, { 25427, 10, -4 }, { 18264, 10, -4 }, { -18061, 10, -4 }, { 17596, 10, -4 }, { -4712, 10, -4 }, { -2209, 10, -3 }, { 2292, 10, -4 }, { 23034, 10, -4 }, { -11976, 10, -4 }, { 7733, 10, -4 }, { 26131, 10, -4 }, { -2392, 10, -4 }, { -2823, 10, -4 }, { 5889, 10, -4 }, { 36241, 10, -4 }, { 13791, 10, -4 }, { 2887, 10, -3 }, { 1915, 10, -3 }, { -21631, 10, -4 }, { -11669, 10, -4 }, { -27418, 10, -4 }, { 22405, 10, -4 }, { -9408, 10, -4 }, { -8909, 10, -4 }, { 5994, 10, -4 }, { -23881, 10, -4 }, { -26484, 10, -4 }, { -2749, 10, -3 }, { -8577, 10, -4 }, { 6743, 10, -4 }, { 4511, 10, -4 }, { 26084, 10, -4 }, { 27729, 10, -4 }, { 27082, 10, -4 }, { 20402, 10, -4 }, { -12786, 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 "0000193200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1218235, 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 { 60974, 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 { "10165383 225 16687422398906819012", "10369192 42 16411789531934407480", "10764073 3 15552509962512257906", "11421498 54 18186520986137910458", "11578080 2 18121183645797716173", "12160290 23 17907272395882408894", "12422481 6 18052830143477793907", "12788726 201 18339649923435766210", "13004483 165 18337386046063488776", "13149001 5 17681838745630480366", "133893 2 17829022640341058155", "14068700 675 18340207509661480020", "14840074 17 18338814350185271965", "14910302 57 17775011120650556086", "14955137 171 18198646469341760115", "15297060 5 17629500596020143721", "17909252 39 17262444410281318438", "17980427 23 17131259268873895113", "1813 80 18408044034871757086", "19319366 153 18187362129755681066", "20567600 347 16755758704251300822", "20600515 1 17345775060788882065", "20691752 17 18043231634679404888", "21033648 29 16559028307374394715", "21330990 113 17774445979546232682", "22907989 373 18196641913631163516", "23559900 14 17630035203790606367", "345986 75 18335974273106914707", "3493558 16 16988008330959594072", "352729 6 17690259535345227511", "4409770 3 18050546479364737693", "469060 322 17677063360462310012", "57527295 17 17622195732585683828", "59444896 2 18048354177375145797", "6086070 43 18341032096268994879", "9981440 41 16690710007193094146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70667, 10, -2 }, { 874, 10, -2 }, { 517, 10, -2 }, { 277, 10, -2 }, { 186, 10, -2 }, { 316, 10, -2 }, { 47, 10, -2 }, { -508, 10, -2 }, { 7, 10, -2 }, { -162, 10, -2 }, { -1, 10, -2 }, { 7, 10, -1 }, { -43, 10, -2 }, { -278, 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 { 1509086, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4057, 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 "2010.05.05" }, value ivec { 4, 2, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.11", "10 -0.14", "11 -0.14", "12 -0.14", "13 -0.01", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.11", "20 -0.14", "21 -0.15", "22 0.14", "23 0.14", "24 0.11", "25 0.11", "26 0.08", "27 0.08", "28 -0.15", "29 0.14", "3 1.49", "30 0.14", "31 -0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.46", "42 0.15", "49 0.15", "5 -0.65", "6 -0.65", "62 0.45", "63 0.45", "7 -0.53", "8 -0.53", "9 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 { 44, 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 { "12", "1 1 hydrophobe", "1 2 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 22 32 33 hydrophobe", "3 23 34 35 hydrophobe", "5 3 4 9 10 13 rings", "6 10 13 18 21 28 31 rings", "6 11 14 16 19 24 26 rings", "6 12 15 17 20 25 27 rings" } } }, count { heavy-atom 35, 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 17 } } }