PC-Compounds ::= { { id { id cid 40075306 }, 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 }, element { s, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 19, 21, 15, 17, 28, 29, 9, 11, 15, 17, 19, 40, 19, 20, 9, 10, 30, 31, 32, 33, 11, 12, 13, 14, 34, 16, 35, 16, 17, 18, 36, 37, 38, 39, 21, 22, 25, 23, 24, 26, 41, 27, 42, 43, 44, 45, 28, 46, 28, 47, 48, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 15275, 10, -4 }, { -74381, 10, -4 }, { -3782, 10, -4 }, { 81511, 10, -4 }, { -65629, 10, -4 }, { -3026, 10, -4 }, { 20751, 10, -4 }, { -53478, 10, -4 }, { -67404, 10, -4 }, { -44521, 10, -4 }, { -51806, 10, -4 }, { -30654, 10, -4 }, { -45303, 10, -4 }, { -2404, 10, -3 }, { -75835, 10, -4 }, { -31318, 10, -4 }, { -9502, 10, -4 }, { -89788, 10, -4 }, { 10878, 10, -4 }, { 32728, 10, -4 }, { 31783, 10, -4 }, { 45272, 10, -4 }, { 5453, 10, -3 }, { 48193, 10, -4 }, { 42326, 10, -4 }, { 66708, 10, -4 }, { 6037, 10, -3 }, { 69628, 10, -4 }, { 90517, 10, -4 }, { -51828, 10, -4 }, { -52071, 10, -4 }, { -72987, 10, -4 }, { -73291, 10, -4 }, { -25489, 10, -4 }, { -50603, 10, -4 }, { -26227, 10, -4 }, { -91497, 10, -4 }, { -91271, 10, -4 }, { -97107, 10, -4 }, { -8552, 10, -4 }, { 52411, 10, -4 }, { 41097, 10, -4 }, { 46179, 10, -4 }, { 38639, 10, -4 }, { 50696, 10, -4 }, { 73429, 10, -4 }, { 62592, 10, -4 }, { 99443, 10, -4 }, { 93768, 10, -4 }, { 86303, 10, -4 } }, y { { -26736, 10, -4 }, { 21544, 10, -4 }, { 1531, 10, -3 }, { 18434, 10, -4 }, { 829, 10, -4 }, { -7798, 10, -4 }, { -1821, 10, -4 }, { -19312, 10, -4 }, { -13249, 10, -4 }, { -7839, 10, -4 }, { 3552, 10, -4 }, { -7767, 10, -4 }, { 15317, 10, -4 }, { 4018, 10, -4 }, { 9816, 10, -4 }, { 15476, 10, -4 }, { 4432, 10, -4 }, { 4224, 10, -4 }, { -10406, 10, -4 }, { -855, 10, -3 }, { -2211, 10, -3 }, { -1626, 10, -4 }, { -5234, 10, -4 }, { 872, 10, -3 }, { -32281, 10, -4 }, { 1506, 10, -4 }, { 15462, 10, -4 }, { 11855, 10, -4 }, { 14233, 10, -4 }, { -2776, 10, -3 }, { -22557, 10, -4 }, { -18581, 10, -4 }, { -13552, 10, -4 }, { -16775, 10, -4 }, { 24347, 10, -4 }, { 24687, 10, -4 }, { 998, 10, -4 }, { -4148, 10, -4 }, { 1199, 10, -3 }, { -16131, 10, -4 }, { -13199, 10, -4 }, { 11652, 10, -4 }, { -35735, 10, -4 }, { -41032, 10, -4 }, { -28227, 10, -4 }, { -179, 10, -3 }, { 23512, 10, -4 }, { 20529, 10, -4 }, { 3882, 10, -4 }, { 15858, 10, -4 } }, z { { -514, 10, -3 }, { -5056, 10, -4 }, { 2523, 10, -4 }, { 1234, 10, -4 }, { 1186, 10, -4 }, { -1484, 10, -4 }, { -958, 10, -4 }, { 7367, 10, -4 }, { 533, 10, -3 }, { 402, 10, -3 }, { 534, 10, -4 }, { 416, 10, -3 }, { -2896, 10, -4 }, { 719, 10, -4 }, { -1601, 10, -4 }, { -278, 10, -3 }, { 766, 10, -4 }, { -113, 10, -4 }, { -2231, 10, -4 }, { -2377, 10, -4 }, { -4706, 10, -4 }, { -145, 10, -3 }, { 834, 10, -3 }, { -10337, 10, -4 }, { -6696, 10, -4 }, { 9246, 10, -4 }, { -9432, 10, -4 }, { 359, 10, -4 }, { 11474, 10, -4 }, { 61, 10, -3 }, { 17724, 10, -4 }, { -2445, 10, -4 }, { 14565, 10, -4 }, { 7293, 10, -4 }, { -5663, 10, -4 }, { -5526, 10, -4 }, { 10189, 10, -4 }, { -6982, 10, -4 }, { -2537, 10, -4 }, { -3265, 10, -4 }, { 15435, 10, -4 }, { -18038, 10, -4 }, { 2953, 10, -4 }, { -12157, 10, -4 }, { -12476, 10, -4 }, { 17095, 10, -4 }, { -16385, 10, -4 }, { 10711, 10, -4 }, { 9974, 10, -4 }, { 21452, 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 "0263802A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 943961, 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 { 40684, 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 18409164424572928930", "10050765 1 18124035633278905888", "10165383 225 18343299289292934912", "10319688 140 16701192867464931614", "10835480 77 18409446956296178229", "11135609 187 18340206298385035819", "11181472 205 16271099094898359689", "11315181 36 18060140943116005345", "11408170 108 14707473760715439888", "11638347 137 16370720423068497984", "11719270 70 18412261714458482066", "11724838 91 18261110811922001846", "12516196 113 18273215275160149329", "12645989 146 8862651388113798099", "12838862 33 18271230695226791288", "14118638 360 17632302228666776321", "14294032 229 17987512783742309574", "14461889 52 18335143115668818322", "15419008 145 18040985221425511604", "15840311 113 18041282158642937772", "15890870 6 18412546553117005660", "16989713 51 17773590727784887455", "16990366 60 17977668607316213606", "17093844 174 17967816046995729313", "18335252 98 18410860975541825499", "18608769 82 18341048613742556714", "19315958 150 18412268303259918175", "20157964 124 18409731725486554438", "20554085 129 17846205684482161442", "21130935 74 18340211782916653507", "21150785 3 15913326896795474373", "21365058 27 16128661868149674431", "22149856 69 18270700696104177531", "22224240 67 18409447016515377994", "23559900 14 18410853279287381361", "24771293 8 18335143081161406269", "24771750 20 18046921647063416541", "3004659 81 18115313267655076343", "335352 9 18409445891956607181", "335507 130 18337676425071887111", "34797466 226 18060145301400080559", "4073 2 18260274053171468067", "4325135 7 18408042917979539884", "4340502 62 17530964683590586770", "45377200 153 14835828643539034821", "4625314 4 18409731772430436406", "4874694 18 18333446547768238347", "5104073 3 18338241440245305666", "5758199 1 18202284719000400666", "59682541 35 18339080492192273778", "6201320 215 15141500473873746615", "636775 72 18338234869916591609", "99344 41 18334294266478720167" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5681, 10, -1 }, { 2798, 10, -2 }, { 253, 10, -2 }, { 88, 10, -2 }, { 46, 10, -1 }, { 144, 10, -2 }, { 4, 10, -2 }, { -1368, 10, -2 }, { 387, 10, -2 }, { -19, 10, -1 }, { -45, 10, -2 }, { -98, 10, -2 }, { -1, 10, -2 }, { 155, 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 { 1229379, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 315, 10, 0 } } } } }, 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, 19, 13, 7, 11, 20, 21, 18, 8, 12, 22, 6, 9, 5, 10, 17, 14, 4, 3, 16, 2, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 -0.14", "11 0.12", "12 -0.15", "13 -0.15", "14 0.09", "15 0.57", "16 -0.15", "17 0.54", "18 0.06", "19 0.44", "2 -0.57", "20 0.17", "21 -0.14", "22 0.05", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "40 0.37", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "5 -0.48", "6 -0.49", "7 -0.57", "8 0.14", "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 { 66, 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 donor", "5 1 7 19 20 21 rings", "5 5 8 9 10 11 rings", "6 10 11 12 13 14 16 rings", "6 22 23 24 26 27 28 rings" } } }, count { heavy-atom 29, 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 3 } } }