PC-Compounds ::= { { id { id cid 49724662 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 19, 24, 17, 7, 8, 10, 9, 11, 32, 12, 17, 35, 9, 26, 27, 11, 28, 29, 30, 31, 12, 13, 14, 15, 33, 16, 34, 16, 36, 37, 18, 19, 20, 21, 22, 38, 23, 39, 23, 40, 41, 25, 42, 43, 44, 45, 46 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -26914, 10, -4 }, { 18949, 10, -4 }, { 15881, 10, -4 }, { -21923, 10, -4 }, { -15175, 10, -4 }, { 1453, 10, -4 }, { -1908, 10, -3 }, { -28098, 10, -4 }, { -9702, 10, -4 }, { -2276, 10, -3 }, { -2327, 10, -3 }, { -11256, 10, -4 }, { -35336, 10, -4 }, { -12326, 10, -4 }, { -36407, 10, -4 }, { -24902, 10, -4 }, { 13868, 10, -4 }, { 25708, 10, -4 }, { 27753, 10, -4 }, { 34837, 10, -4 }, { 38927, 10, -4 }, { 46014, 10, -4 }, { 48057, 10, -4 }, { 12566, 10, -4 }, { 3135, 10, -4 }, { -14369, 10, -4 }, { -28451, 10, -4 }, { -38967, 10, -4 }, { -25954, 10, -4 }, { -8134, 10, -4 }, { 81, 10, -4 }, { -11989, 10, -4 }, { -44412, 10, -4 }, { -3977, 10, -4 }, { 1555, 10, -4 }, { -46197, 10, -4 }, { -25754, 10, -4 }, { 3335, 10, -3 }, { 40806, 10, -4 }, { 53126, 10, -4 }, { 56781, 10, -4 }, { 6984, 10, -4 }, { 19942, 10, -4 }, { -2072, 10, -4 }, { 8619, 10, -4 }, { -428, 10, -3 } }, y { { 38291, 10, -4 }, { 682, 10, -3 }, { -28726, 10, -4 }, { 4422, 10, -4 }, { 30656, 10, -4 }, { -10799, 10, -4 }, { 7988, 10, -4 }, { 14781, 10, -4 }, { 1987, 10, -3 }, { -8982, 10, -4 }, { 28841, 10, -4 }, { -16479, 10, -4 }, { -14873, 10, -4 }, { -29865, 10, -4 }, { -28259, 10, -4 }, { -35756, 10, -4 }, { -17014, 10, -4 }, { -834, 10, -3 }, { 3198, 10, -4 }, { -11874, 10, -4 }, { 11204, 10, -4 }, { -3869, 10, -4 }, { 7671, 10, -4 }, { 19493, 10, -4 }, { 21602, 10, -4 }, { -283, 10, -4 }, { 10423, 10, -4 }, { 14697, 10, -4 }, { 12866, 10, -4 }, { 2368, 10, -3 }, { 17288, 10, -4 }, { 40086, 10, -4 }, { -9215, 10, -4 }, { -36369, 10, -4 }, { -997, 10, -4 }, { -32849, 10, -4 }, { -46176, 10, -4 }, { -20827, 10, -4 }, { 20128, 10, -4 }, { -6622, 10, -4 }, { 1388, 10, -3 }, { 19799, 10, -4 }, { 27589, 10, -4 }, { 31179, 10, -4 }, { 21398, 10, -4 }, { 1356, 10, -3 } }, z { { 643, 10, -3 }, { 15893, 10, -4 }, { 3963, 10, -4 }, { -5813, 10, -4 }, { -11574, 10, -4 }, { -841, 10, -4 }, { -19682, 10, -4 }, { 2468, 10, -4 }, { -19485, 10, -4 }, { -2021, 10, -4 }, { -618, 10, -4 }, { 433, 10, -4 }, { -702, 10, -4 }, { 4206, 10, -4 }, { 3075, 10, -4 }, { 5526, 10, -4 }, { 931, 10, -4 }, { -1427, 10, -4 }, { 614, 10, -3 }, { -11364, 10, -4 }, { 377, 10, -3 }, { -13732, 10, -4 }, { -6167, 10, -4 }, { 14469, 10, -4 }, { 26121, 10, -4 }, { -25123, 10, -4 }, { -24836, 10, -4 }, { 1043, 10, -4 }, { 13047, 10, -4 }, { -29626, 10, -4 }, { -15372, 10, -4 }, { -1358, 10, -3 }, { -2642, 10, -4 }, { 6356, 10, -4 }, { -3497, 10, -4 }, { 409, 10, -3 }, { 8474, 10, -4 }, { -17345, 10, -4 }, { 9671, 10, -4 }, { -21465, 10, -4 }, { -7986, 10, -4 }, { 5107, 10, -4 }, { 14437, 10, -4 }, { 25266, 10, -4 }, { 35597, 10, -4 }, { 26577, 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 "02F6BCF600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 984362, 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 { 45671, 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 { "10006869 2 18262233310421033211", "10064457 181 18194408796598356332", "10165383 225 17975708194350063533", "10366900 7 18342726447090782471", "10498660 4 18187638132880129366", "10670039 82 18115322171638668492", "107951 10 18055923091093362701", "12173636 292 18337670785394510861", "12403259 226 18198622318719815498", "12788726 201 18187359973887521443", "128993 33 18267855086685747404", "13140716 1 18192706971757721491", "13402501 40 18125154085627912122", "14081887 123 18335974350305705175", "14251757 17 18272654545789131786", "14363568 33 17183080565486332561", "14386348 128 18191863431511718156", "14713325 29 18335145306154529106", "14787075 74 18128814132715669077", "14955137 171 17974869555358369683", "151778 21 17686907120065983893", "17357779 13 18268136742182953455", "20510252 161 18408321098911857431", "20600515 1 17319275893934466530", "221357 26 18201441397702855406", "22182937 141 18339646633253641596", "23536364 44 18129120943725214142", "23557571 272 18335701710335133390", "23559900 14 17761209217333001427", "238 59 17770177774365475852", "23845131 108 17974576789070509953", "350125 39 18118120273464272879", "3524813 1 18270114759332774250", "4058900 60 17620212939812498785", "469060 322 18114761419790740793", "5252454 2 18117284653253677084", "621550 5 18126864895508481682", "6287921 2 17262437808562604331", "70251023 43 17630867473640985511", "7399639 24 18128531764164013438", "81228 2 18186804694824818059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48194, 10, -2 }, { 754, 10, -2 }, { 446, 10, -2 }, { 166, 10, -2 }, { 647, 10, -2 }, { 112, 10, -2 }, { 19, 10, -2 }, { -205, 10, -2 }, { -146, 10, -2 }, { -489, 10, -2 }, { 74, 10, -2 }, { 44, 10, -2 }, { 135, 10, -2 }, { 135, 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 { 1029723, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2646, 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, 38, 174, 109, 29, 143, 31, 9, 156, 167, 84, 173, 104, 36, 119, 19, 131, 92, 179, 164, 137, 152, 73, 103, 134, 111, 172, 170, 161, 75, 25, 146, 150, 155, 139, 88, 45, 105, 126, 83, 33, 40, 76, 30, 135, 90, 23, 22, 121, 41, 180, 113, 128, 13, 151, 124, 168, 159, 10, 100, 53, 163, 123, 24, 80, 162, 54, 34, 27, 122, 71, 165, 154, 11, 44, 55, 52, 142, 69, 89, 101, 181, 62, 59, 106, 15, 130, 98, 46, 177, 147, 51, 125, 176, 91, 58, 81, 12, 35, 133, 96, 57, 138, 115, 112, 37, 140, 67, 94, 102, 20, 63, 166, 70, 149, 116, 43, 17, 77, 144, 99, 74, 107, 85, 95, 60, 21, 78, 120, 117, 79, 26, 169, 68, 148, 118, 32, 110, 28, 97, 50, 178, 64, 153, 93, 72, 47, 66, 49, 14, 141, 5, 65, 160, 171, 136, 16, 129, 157, 158, 18, 87, 39, 3, 6, 56, 108, 127, 61, 114, 48, 2, 82, 7, 145, 42, 132, 4, 8, 86, 175 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.1", "11 0.57", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.54", "18 0.09", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "3 -0.57", "32 0.37", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "5 -0.73", "6 -0.55", "7 0.37", "8 0.43", "9 0.3" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 10 12 13 14 15 16 rings", "6 18 19 20 21 22 23 rings", "6 4 5 7 8 9 11 rings" } } }, count { heavy-atom 25, 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 6 } } }