PC-Compounds ::= { { id { id cid 10255241 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 8, 9, 17, 24, 20, 58, 23, 24, 26, 20, 26, 57, 10, 13, 37, 11, 14, 38, 12, 39, 40, 12, 41, 42, 18, 19, 43, 44, 15, 45, 16, 21, 17, 46, 47, 20, 48, 49, 50, 22, 51, 52, 53, 54, 55, 23, 56, 25, 28, 27, 59, 60, 31, 29, 32, 30, 61, 30, 62, 63, 33, 64, 65, 66, 67, 34, 68, 35, 69, 36, 70, 71, 72, 73 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 14, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 20, bottom 16, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 7, bottom 17, below 52, parity any, type tetrahedral }, planar { left 14, ltop 9, lbottom 45, right 15, rtop 16, rbottom 21, parity same, type planar }, planar { left 19, ltop 13, lbottom 51, right 22, rtop 56, rbottom 23, parity opposite, type planar }, planar { left 27, ltop 25, lbottom 32, right 29, rtop 30, rbottom 62, parity same, type planar }, planar { left 28, ltop 24, lbottom 61, right 30, rtop 63, rbottom 29, parity opposite, type planar }, planar { left 31, ltop 26, lbottom 64, right 33, rtop 34, rbottom 68, parity same, type planar }, planar { left 34, ltop 33, lbottom 69, right 35, rtop 70, rbottom 36, parity opposite, type planar } }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 22163, 10, -4 }, { -13602, 10, -4 }, { -34251, 10, -4 }, { 57276, 10, -4 }, { 504, 10, -3 }, { -63512, 10, -4 }, { -41109, 10, -4 }, { 34004, 10, -4 }, { 10464, 10, -4 }, { 36712, 10, -4 }, { 11776, 10, -4 }, { 24556, 10, -4 }, { 45717, 10, -4 }, { -1521, 10, -4 }, { -10875, 10, -4 }, { -23019, 10, -4 }, { -21901, 10, -4 }, { 25026, 10, -4 }, { 49462, 10, -4 }, { -35575, 10, -4 }, { -10575, 10, -4 }, { 48716, 10, -4 }, { 52286, 10, -4 }, { -636, 10, -4 }, { 49235, 10, -4 }, { -54731, 10, -4 }, { 3908, 10, -3 }, { 5621, 10, -4 }, { 25743, 10, -4 }, { 18832, 10, -4 }, { -57728, 10, -4 }, { 44826, 10, -4 }, { -59448, 10, -4 }, { -58524, 10, -4 }, { -60227, 10, -4 }, { -59301, 10, -4 }, { 32277, 10, -4 }, { 9578, 10, -4 }, { 45635, 10, -4 }, { 38478, 10, -4 }, { 1224, 10, -3 }, { 3023, 10, -4 }, { 54561, 10, -4 }, { 43113, 10, -4 }, { -2726, 10, -4 }, { -2466, 10, -3 }, { -31804, 10, -4 }, { -17817, 10, -4 }, { 34402, 10, -4 }, { 16048, 10, -4 }, { 53035, 10, -4 }, { -4256, 10, -3 }, { -99, 10, -3 }, { -12393, 10, -4 }, { -18368, 10, -4 }, { 4521, 10, -3 }, { -34625, 10, -4 }, { -29131, 10, -4 }, { 58624, 10, -4 }, { 45754, 10, -4 }, { -681, 10, -4 }, { 19348, 10, -4 }, { 24758, 10, -4 }, { -58386, 10, -4 }, { 51652, 10, -4 }, { 50373, 10, -4 }, { 37082, 10, -4 }, { -61601, 10, -4 }, { -56369, 10, -4 }, { -6241, 10, -3 }, { -68771, 10, -4 }, { -57059, 10, -4 }, { -51407, 10, -4 } }, y { { 18874, 10, -4 }, { -14904, 10, -4 }, { -26948, 10, -4 }, { -12653, 10, -4 }, { -13143, 10, -4 }, { -15205, 10, -4 }, { -14886, 10, -4 }, { 26909, 10, -4 }, { 27004, 10, -4 }, { 34866, 10, -4 }, { 35158, 10, -4 }, { 43116, 10, -4 }, { 17884, 10, -4 }, { 17903, 10, -4 }, { 15847, 10, -4 }, { 7205, 10, -4 }, { -7104, 10, -4 }, { 56328, 10, -4 }, { 7319, 10, -4 }, { -13873, 10, -4 }, { 21904, 10, -4 }, { -5793, 10, -4 }, { -15899, 10, -4 }, { -16986, 10, -4 }, { -304, 10, -2 }, { -15468, 10, -4 }, { -35799, 10, -4 }, { -24732, 10, -4 }, { -34144, 10, -4 }, { -26932, 10, -4 }, { -16466, 10, -4 }, { -43521, 10, -4 }, { -5356, 10, -4 }, { 7923, 10, -4 }, { 19105, 10, -4 }, { 32868, 10, -4 }, { 33899, 10, -4 }, { 33921, 10, -4 }, { 41109, 10, -4 }, { 28126, 10, -4 }, { 28455, 10, -4 }, { 41634, 10, -4 }, { 2409, 10, -3 }, { 13108, 10, -4 }, { 12674, 10, -4 }, { 69, 10, -2 }, { 12224, 10, -4 }, { -7307, 10, -4 }, { 61768, 10, -4 }, { 61984, 10, -4 }, { 1077, 10, -3 }, { -8384, 10, -4 }, { 26502, 10, -4 }, { 14229, 10, -4 }, { 29538, 10, -4 }, { -94, 10, -2 }, { -15799, 10, -4 }, { -32142, 10, -4 }, { -36042, 10, -4 }, { -31421, 10, -4 }, { -2827, 10, -3 }, { -3842, 10, -3 }, { -2312, 10, -3 }, { -26363, 10, -4 }, { -37219, 10, -4 }, { -52232, 10, -4 }, { -47152, 10, -4 }, { -6292, 10, -4 }, { 9004, 10, -4 }, { 1845, 10, -3 }, { 38152, 10, -4 }, { 32779, 10, -4 }, { 38488, 10, -4 } }, z { { -6482, 10, -4 }, { -6953, 10, -4 }, { -2131, 10, -3 }, { 16278, 10, -4 }, { -20512, 10, -4 }, { -8745, 10, -4 }, { -2611, 10, -4 }, { -8037, 10, -4 }, { -4562, 10, -4 }, { 4811, 10, -4 }, { 8422, 10, -4 }, { 8103, 10, -4 }, { -12244, 10, -4 }, { -3816, 10, -4 }, { -13302, 10, -4 }, { -10376, 10, -4 }, { -15863, 10, -4 }, { 10279, 10, -4 }, { -2209, 10, -4 }, { -1596, 10, -3 }, { -27069, 10, -4 }, { -4835, 10, -4 }, { 5521, 10, -4 }, { -10416, 10, -4 }, { 2164, 10, -4 }, { -183, 10, -4 }, { 11931, 10, -4 }, { 534, 10, -4 }, { 10825, 10, -4 }, { 338, 10, -4 }, { 14371, 10, -4 }, { 23522, 10, -4 }, { 21669, 10, -4 }, { 1601, 10, -3 }, { 23217, 10, -4 }, { 17491, 10, -4 }, { -16347, 10, -4 }, { -13013, 10, -4 }, { 3589, 10, -4 }, { 13276, 10, -4 }, { 1711, 10, -3 }, { 9742, 10, -4 }, { -14134, 10, -4 }, { -2178, 10, -3 }, { 5669, 10, -4 }, { 481, 10, -4 }, { -1464, 10, -3 }, { -26038, 10, -4 }, { 9868, 10, -4 }, { 12526, 10, -4 }, { 7451, 10, -4 }, { -22367, 10, -4 }, { -29576, 10, -4 }, { -34663, 10, -4 }, { -27987, 10, -4 }, { -14439, 10, -4 }, { 5164, 10, -4 }, { -1488, 10, -3 }, { 2647, 10, -4 }, { -8167, 10, -4 }, { 8631, 10, -4 }, { 18534, 10, -4 }, { -7905, 10, -4 }, { 18726, 10, -4 }, { 2931, 10, -3 }, { 19882, 10, -4 }, { 30361, 10, -4 }, { 32275, 10, -4 }, { 5422, 10, -4 }, { 33849, 10, -4 }, { 1895, 10, -3 }, { 6777, 10, -4 }, { 22574, 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 "009C7B8900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 640027, 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 { 45718, 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 { "10674148 151 17986693617841698356", "10675989 125 18125719234805659760", "10838868 217 17979638931989086433", "12107183 9 18272378538158778065", "12422481 6 18412269398149082973", "13512321 179 17843982342647305825", "14004852 214 17482286907052933737", "14784336 7 17553189309812482151", "14904385 45 17825381882379917083", "15684973 49 17489581291073224607", "15776043 110 18340780298798712577", "16112460 7 18197499726175174392", "21591340 35 18054503888323238880", "22122407 14 18340780320458522683", "392239 28 18186237316517755459", "4435113 14 17314247698654540395", "463206 1 17977644439265116156", "513202 73 17894631427279514509", "86090 222 17603305989892667018" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70067, 10, -2 }, { 1571, 10, -2 }, { 687, 10, -2 }, { 228, 10, -2 }, { 1696, 10, -2 }, { 463, 10, -2 }, { 6, 10, -2 }, { -567, 10, -2 }, { -916, 10, -2 }, { -87, 10, -1 }, { -326, 10, -2 }, { 236, 10, -2 }, { -25, 10, -2 }, { -401, 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 { 1421389, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4028, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 15, 4, 17, 6, 13, 10, 7, 9, 14, 12, 2, 11, 5, 8, 3, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.56", "10 0.14", "11 0.14", "12 -0.28", "13 0.14", "14 -0.29", "15 -0.28", "16 0.14", "17 0.28", "18 -0.3", "19 -0.29", "2 -0.43", "20 0.58", "21 0.14", "22 -0.14", "23 0.49", "24 0.71", "25 0.2", "26 0.62", "27 -0.28", "28 -0.14", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.14", "32 0.14", "33 -0.15", "34 -0.15", "35 -0.29", "36 0.14", "4 -0.57", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "56 0.15", "57 0.37", "58 0.4", "6 -0.57", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.73", "70 0.15", "8 0.28", "9 0.42" } }, { 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 { "9", "1 1 acceptor", "1 3 acceptor", "1 3 donor", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 6, bond-chiral-def 6, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 26 } } }