PC-Compound ::= { id { id cid 4127902 }, 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 }, element { br, o, o, n, 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, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 22 }, aid2 { 21, 13, 19, 7, 8, 9, 23, 10, 13, 38, 16, 19, 41, 10, 24, 25, 11, 26, 27, 12, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 14, 15, 17, 16, 18, 20, 19, 39, 21, 40, 22, 42, 22, 43 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, 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, double, 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 }, conformers { { x { { -3239, 10, -4 }, { 2105, 10, -4 }, { -39926, 10, -4 }, { 33453, 10, -4 }, { 11048, 10, -4 }, { -36935, 10, -4 }, { 33295, 10, -4 }, { 38126, 10, -4 }, { 41294, 10, -4 }, { 24586, 10, -4 }, { 52387, 10, -4 }, { 35432, 10, -4 }, { 1005, 10, -4 }, { -1188, 10, -3 }, { -16401, 10, -4 }, { -29015, 10, -4 }, { -1966, 10, -3 }, { -8799, 10, -4 }, { -33032, 10, -4 }, { -33927, 10, -4 }, { -13689, 10, -4 }, { -26226, 10, -4 }, { 23724, 10, -4 }, { 28782, 10, -4 }, { 43507, 10, -4 }, { 37547, 10, -4 }, { 31241, 10, -4 }, { 40477, 10, -4 }, { 51754, 10, -4 }, { 24209, 10, -4 }, { 28522, 10, -4 }, { 55659, 10, -4 }, { 53491, 10, -4 }, { 59489, 10, -4 }, { 39447, 10, -4 }, { 38136, 10, -4 }, { 2454, 10, -3 }, { 8958, 10, -4 }, { -16597, 10, -4 }, { 1003, 10, -4 }, { -46015, 10, -4 }, { -43701, 10, -4 }, { -30136, 10, -4 } }, y { { 42649, 10, -4 }, { -14653, 10, -4 }, { -29246, 10, -4 }, { 1041, 10, -4 }, { -15929, 10, -4 }, { -6447, 10, -4 }, { -7131, 10, -4 }, { -6759, 10, -4 }, { 13836, 10, -4 }, { -19386, 10, -4 }, { -11299, 10, -4 }, { 21888, 10, -4 }, { -1387, 10, -3 }, { -10496, 10, -4 }, { 3163, 10, -4 }, { 4813, 10, -4 }, { -21049, 10, -4 }, { 1462, 10, -3 }, { -19375, 10, -4 }, { 17517, 10, -4 }, { 27334, 10, -4 }, { 28781, 10, -4 }, { 3773, 10, -4 }, { -1145, 10, -4 }, { -9659, 10, -4 }, { 3, 10, -3 }, { -14986, 10, -4 }, { 19342, 10, -4 }, { 11522, 10, -4 }, { -24944, 10, -4 }, { -2639, 10, -3 }, { -16885, 10, -4 }, { -18148, 10, -4 }, { -3073, 10, -4 }, { 32078, 10, -4 }, { 17817, 10, -4 }, { 22626, 10, -4 }, { -15003, 10, -4 }, { -31244, 10, -4 }, { 13651, 10, -4 }, { -4925, 10, -4 }, { 18725, 10, -4 }, { 38608, 10, -4 } }, z { { -4922, 10, -4 }, { -23137, 10, -4 }, { 6891, 10, -4 }, { 4995, 10, -4 }, { -1647, 10, -4 }, { 7138, 10, -4 }, { -7389, 10, -4 }, { 17038, 10, -4 }, { 3404, 10, -4 }, { -5344, 10, -4 }, { 14808, 10, -4 }, { -7986, 10, -4 }, { -10924, 10, -4 }, { -4723, 10, -4 }, { -1654, 10, -4 }, { 4287, 10, -4 }, { -1883, 10, -4 }, { -4347, 10, -4 }, { 4414, 10, -4 }, { 7458, 10, -4 }, { -1182, 10, -4 }, { 4706, 10, -4 }, { 6964, 10, -4 }, { -15358, 10, -4 }, { -10379, 10, -4 }, { 25623, 10, -4 }, { 19067, 10, -4 }, { 12831, 10, -4 }, { 1257, 10, -4 }, { -14792, 10, -4 }, { 2065, 10, -4 }, { 2366, 10, -3 }, { 6365, 10, -4 }, { 13704, 10, -4 }, { -7681, 10, -4 }, { -17777, 10, -4 }, { -7311, 10, -4 }, { 8254, 10, -4 }, { -4039, 10, -4 }, { -8965, 10, -4 }, { 11438, 10, -4 }, { 12054, 10, -4 }, { 721, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003EFC9E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 552951, 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 { 45697, 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 { "10319926 262 18268146462158739538", "10616163 171 18411425033232818652", "10670039 82 18337685212770400908", "10721379 63 15969853064336319822", "10906281 52 18342752810396545637", "12035758 1 18338244769778643121", "12553582 1 18124591139858779100", "12633257 1 18262237699270512824", "13083527 12 18124602135481692855", "13140716 1 18410570682612218712", "13583140 156 17241325746606193169", "14081887 123 18338239249938331219", "14178342 30 18263079929451627642", "14420673 8 18050001087687054866", "14466204 15 16751840534399262202", "14787075 74 17826798336639418286", "15475509 35 16954813048836941659", "19315092 285 16734361963488224818", "21650355 55 18407759240170305699", "21864079 5 18343015640625007228", "23227448 37 18340206293430977685", "23557571 272 18199203827200185511", "23559900 14 18197791998346271966", "312423 11 18187086174301944942", "3187 122 18337935887676528625", "3524813 1 17917425475469172032", "392239 28 18042975456780883306", "508706 21 18268988674963825644", "7064713 232 18272369720358778360", "7097593 13 17898563168874858730", "81228 2 18124342457532490107", "84936 182 16537080612106077693", "90316 7 18335424538920999249", "9925002 15 17126752516271161527" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43201, 10, -2 }, { 863, 10, -2 }, { 432, 10, -2 }, { 13, 10, -1 }, { 794, 10, -2 }, { 36, 10, -1 }, { -15, 10, -2 }, { -193, 10, -2 }, { 406, 10, -2 }, { -299, 10, -2 }, { -48, 10, -2 }, { 99, 10, -2 }, { -46, 10, -2 }, { -33, 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 { 884023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2542, 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 "2012.02.08" }, value ivec { 1, 43, 8, 31, 40, 21, 62, 56, 58, 41, 59, 22, 30, 34, 61, 42, 63, 11, 57, 36, 9, 10, 47, 29, 39, 2, 65, 35, 60, 48, 13, 19, 64, 46, 45, 18, 38, 51, 32, 6, 23, 5, 50, 12, 54, 20, 37, 25, 44, 55, 26, 4, 16, 28, 33, 14, 52, 53, 15, 7, 3, 66, 17, 49, 27, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "27", "1 -0.11", "10 0.3", "13 0.62", "14 -0.01", "15 0.03", "16 0.12", "17 -0.14", "18 -0.15", "19 0.62", "2 -0.57", "20 -0.15", "21 0.11", "22 -0.15", "23 0.45", "3 -0.57", "38 0.37", "39 0.15", "4 -0.96", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "5 -0.73", "6 -0.55", "7 0.5", "8 0.5", "9 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "6 15 16 18 20 21 22 rings", "6 6 14 15 16 17 19 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 4 } }