PC-Compounds ::= { { id { id cid 18771283 }, 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 { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 25, 9, 4, 6, 13, 5, 9, 7, 8, 7, 11, 26, 20, 27, 28, 12, 14, 15, 29, 30, 19, 17, 18, 23, 33, 16, 31, 32, 21, 22, 24, 34, 35, 21, 36, 22, 37, 23, 38, 41, 42, 43, 39, 40, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 46176, 10, -4 }, { 5886, 10, -4 }, { 18548, 10, -4 }, { 16536, 10, -4 }, { 27109, 10, -4 }, { 30534, 10, -4 }, { 35924, 10, -4 }, { 2904, 10, -3 }, { 5209, 10, -4 }, { -48543, 10, -4 }, { 34352, 10, -4 }, { -872, 10, -3 }, { 10385, 10, -4 }, { -52271, 10, -4 }, { -34674, 10, -4 }, { -66356, 10, -4 }, { -19403, 10, -4 }, { -11014, 10, -4 }, { 26484, 10, -4 }, { 22906, 10, -4 }, { -3238, 10, -3 }, { -23991, 10, -4 }, { 1407, 10, -3 }, { -69823, 10, -4 }, { 44017, 10, -4 }, { 45227, 10, -4 }, { 39777, 10, -4 }, { 2486, 10, -3 }, { -49584, 10, -4 }, { -55687, 10, -4 }, { -51577, 10, -4 }, { -45041, 10, -4 }, { 1292, 10, -4 }, { -67144, 10, -4 }, { -73672, 10, -4 }, { -17829, 10, -4 }, { -2903, 10, -4 }, { 29208, 10, -4 }, { -40615, 10, -4 }, { -25649, 10, -4 }, { 27225, 10, -4 }, { 2476, 10, -3 }, { 12079, 10, -4 }, { 8081, 10, -4 }, { -69419, 10, -4 }, { -79941, 10, -4 }, { -62879, 10, -4 }, { 39735, 10, -4 }, { 37583, 10, -4 }, { 53704, 10, -4 } }, y { { 24123, 10, -4 }, { -27494, 10, -4 }, { 3197, 10, -4 }, { -10255, 10, -4 }, { -15139, 10, -4 }, { 6926, 10, -4 }, { -4347, 10, -4 }, { -29074, 10, -4 }, { -1764, 10, -3 }, { -3649, 10, -4 }, { 20658, 10, -4 }, { -14017, 10, -4 }, { 12132, 10, -4 }, { 10683, 10, -4 }, { -727, 10, -3 }, { 14421, 10, -4 }, { -16439, 10, -4 }, { -822, 10, -3 }, { 29302, 10, -4 }, { -31869, 10, -4 }, { -13066, 10, -4 }, { -4846, 10, -4 }, { 25002, 10, -4 }, { 28749, 10, -4 }, { 28133, 10, -4 }, { -4725, 10, -4 }, { -31292, 10, -4 }, { -36126, 10, -4 }, { -4799, 10, -4 }, { -1073, 10, -3 }, { 11728, 10, -4 }, { 17735, 10, -4 }, { 8488, 10, -4 }, { 13253, 10, -4 }, { 7633, 10, -4 }, { -20872, 10, -4 }, { -6328, 10, -4 }, { 39759, 10, -4 }, { -14969, 10, -4 }, { -34, 10, -3 }, { -25327, 10, -4 }, { -4225, 10, -3 }, { -30231, 10, -4 }, { 32271, 10, -4 }, { 30191, 10, -4 }, { 312, 10, -2 }, { 35807, 10, -4 }, { 20038, 10, -4 }, { 36988, 10, -4 }, { 30774, 10, -4 } }, z { { 4623, 10, -4 }, { -16692, 10, -4 }, { -6401, 10, -4 }, { -4294, 10, -4 }, { 3053, 10, -4 }, { -325, 10, -4 }, { 5558, 10, -4 }, { 7563, 10, -4 }, { -9074, 10, -4 }, { 6839, 10, -4 }, { -1448, 10, -4 }, { -4954, 10, -4 }, { -13348, 10, -4 }, { 2752, 10, -4 }, { 2731, 10, -4 }, { 7364, 10, -4 }, { -1359, 10, -3 }, { 7523, 10, -4 }, { -8139, 10, -4 }, { 21302, 10, -4 }, { -9748, 10, -4 }, { 11366, 10, -4 }, { -14341, 10, -4 }, { 3642, 10, -4 }, { 18036, 10, -4 }, { 11066, 10, -4 }, { 8038, 10, -4 }, { 291, 10, -4 }, { 17707, 10, -4 }, { 2443, 10, -4 }, { -8151, 10, -4 }, { 705, 10, -3 }, { -17946, 10, -4 }, { 18235, 10, -4 }, { 283, 10, -3 }, { -23387, 10, -4 }, { 14499, 10, -4 }, { -9106, 10, -4 }, { -1658, 10, -3 }, { 21116, 10, -4 }, { 28949, 10, -4 }, { 24232, 10, -4 }, { 21185, 10, -4 }, { -19691, 10, -4 }, { -7202, 10, -4 }, { 7021, 10, -4 }, { 8312, 10, -4 }, { 24048, 10, -4 }, { 18539, 10, -4 }, { 22386, 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 "011E6D5300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 62119, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40695, 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 { "10382601 240 18262224617137823690", "10498660 4 17488754491849292433", "11640471 11 18128827515094888990", "12107183 9 18264767645793817331", "12403259 118 18191026901121710281", "12422481 6 18188477030108710317", "12633257 1 16878780659332830112", "13785724 45 17833835971609807307", "13878862 14 18189882155125428181", "13965767 371 18411410726590851758", "14178342 30 18044655544960733586", "14251764 38 18196661692367466273", "14790565 3 17827371191236311668", "15238133 3 18041010552129182932", "15420108 30 18270389603022534862", "15475509 84 17827068507256554480", "17810953 82 18411707569214235613", "17868525 174 18115584816925027033", "17980427 23 17915435281828967558", "20511986 3 18201991157901381465", "20715895 44 18197500628445100545", "20739085 24 18113613526147854212", "21304253 335 18411423912367648069", "21315764 268 18115870703403285253", "21421861 104 18114733859370737240", "21475661 188 18259991440386730053", "22149856 69 17417266351585495179", "23559900 14 18058180435968439463", "268830 7 18337379475259508543", "2838139 119 16627421388503265456", "3472631 163 17560806588550919649", "4409770 3 16036923750272252967", "474 4 18190175883253339494", "5104073 3 18261116266641335579", "513532 50 18130521759334000141", "57724786 102 17968385661557395700" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49777, 10, -2 }, { 1231, 10, -2 }, { 405, 10, -2 }, { 155, 10, -2 }, { 2376, 10, -2 }, { 91, 10, -2 }, { -15, 10, -2 }, { 1093, 10, -2 }, { -515, 10, -2 }, { -355, 10, -2 }, { -51, 10, -2 }, { -8, 10, -1 }, { -35, 10, -2 }, { -111, 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 { 1065627, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 277, 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, 76, 33, 83, 93, 89, 9, 94, 39, 32, 18, 45, 74, 3, 78, 44, 55, 68, 13, 30, 90, 52, 35, 49, 79, 72, 73, 70, 34, 54, 84, 64, 62, 37, 82, 77, 38, 60, 17, 85, 86, 40, 42, 81, 51, 53, 14, 48, 65, 80, 58, 27, 96, 63, 67, 95, 57, 6, 88, 71, 50, 5, 43, 61, 75, 19, 22, 91, 29, 7, 47, 10, 26, 36, 2, 59, 15, 28, 8, 24, 23, 21, 92, 31, 41, 11, 25, 56, 69, 46, 4, 16, 66, 87, 20, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.14", "11 0.12", "12 0.09", "13 -0.18", "15 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "25 0.28", "26 0.15", "3 0.33", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.24", "40 0.15", "44 0.15", "5 -0.18", "6 -0.2", "7 -0.15", "8 0.18", "9 0.57" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 24 hydrophobe", "1 3 cation", "5 3 4 5 6 7 rings", "6 12 15 17 18 21 22 rings", "6 3 6 11 13 19 23 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 1 } } }