PC-Compounds ::= { { id { id cid 5469789 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 15, 17, 17, 18, 18 }, aid2 { 14, 40, 3, 4, 19, 20, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 31, 32, 33, 10, 34, 11, 35, 12, 36, 37, 13, 15, 16, 17, 38, 16, 18, 39, 41, 42 }, order { 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, single, single, single, single, single, single, triple, single, single, single, single, triple, double, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 17, bottom 16, below 38, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 34, right 10, rtop 11, rbottom 35, parity same, 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 }, conformers { { x { { 38855, 10, -4 }, { -8519, 10, -4 }, { -16809, 10, -4 }, { 6059, 10, -4 }, { -31391, 10, -4 }, { 14417, 10, -4 }, { -40076, 10, -4 }, { 28585, 10, -4 }, { -41434, 10, -4 }, { -38197, 10, -4 }, { -32835, 10, -4 }, { -18171, 10, -4 }, { -6181, 10, -4 }, { 34125, 10, -4 }, { 7509, 10, -4 }, { 19486, 10, -4 }, { 38296, 10, -4 }, { 4628, 10, -3 }, { -8753, 10, -4 }, { -1314, 10, -3 }, { -16494, 10, -4 }, { -12161, 10, -4 }, { 10637, 10, -4 }, { 6252, 10, -4 }, { -36002, 10, -4 }, { -31512, 10, -4 }, { 14759, 10, -4 }, { 9723, 10, -4 }, { -50128, 10, -4 }, { -36034, 10, -4 }, { 34368, 10, -4 }, { 28565, 10, -4 }, { 33692, 10, -4 }, { -45361, 10, -4 }, { -39528, 10, -4 }, { -35988, 10, -4 }, { -37019, 10, -4 }, { 38485, 10, -4 }, { 34725, 10, -4 }, { 35459, 10, -4 }, { 49005, 10, -4 }, { 50207, 10, -4 } }, y { { 24416, 10, -4 }, { -28924, 10, -4 }, { -16056, 10, -4 }, { -26637, 10, -4 }, { -18288, 10, -4 }, { -39448, 10, -4 }, { -5666, 10, -4 }, { -36812, 10, -4 }, { 1069, 10, -4 }, { 13899, 10, -4 }, { 2309, 10, -3 }, { 22415, 10, -4 }, { 21794, 10, -4 }, { 19154, 10, -4 }, { 2096, 10, -3 }, { 20146, 10, -4 }, { 4794, 10, -4 }, { 96, 10, -4 }, { -33519, 10, -4 }, { -36082, 10, -4 }, { -11512, 10, -4 }, { -8928, 10, -4 }, { -19351, 10, -4 }, { -22156, 10, -4 }, { -25518, 10, -4 }, { -22969, 10, -4 }, { -43678, 10, -4 }, { -46921, 10, -4 }, { -8536, 10, -4 }, { 81, 10, -3 }, { -46104, 10, -4 }, { -32789, 10, -4 }, { -29659, 10, -4 }, { -4833, 10, -4 }, { 17961, 10, -4 }, { 33301, 10, -4 }, { 2116, 10, -3 }, { 25225, 10, -4 }, { -2169, 10, -4 }, { 18851, 10, -4 }, { -10399, 10, -4 }, { 6564, 10, -4 } }, z { { 11424, 10, -4 }, { -1681, 10, -4 }, { -189, 10, -3 }, { 2447, 10, -4 }, { -6122, 10, -4 }, { 2469, 10, -4 }, { -6676, 10, -4 }, { 7337, 10, -4 }, { 6671, 10, -4 }, { 8882, 10, -4 }, { -1664, 10, -4 }, { -1789, 10, -4 }, { -1764, 10, -4 }, { -944, 10, -4 }, { -1575, 10, -4 }, { -1314, 10, -4 }, { -2077, 10, -4 }, { -11735, 10, -4 }, { -1164, 10, -3 }, { 5227, 10, -4 }, { 8081, 10, -4 }, { -8805, 10, -4 }, { -436, 10, -3 }, { 1246, 10, -3 }, { 734, 10, -4 }, { -16047, 10, -4 }, { -7636, 10, -4 }, { 8969, 10, -4 }, { -10005, 10, -4 }, { -1449, 10, -3 }, { 7366, 10, -4 }, { 17518, 10, -4 }, { 817, 10, -4 }, { 14908, 10, -4 }, { 18878, 10, -4 }, { 818, 10, -4 }, { -11581, 10, -4 }, { -8949, 10, -4 }, { 5484, 10, -4 }, { 18647, 10, -4 }, { -11986, 10, -4 }, { -19501, 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 "0053765D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 15907, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "1100329 8 17905325126535380455", "11458722 379 18411143549391542277", "12038231 1 18338236084589710078", "14022349 108 18267598905462390025", "14251740 79 18201455661442154736", "14251757 5 17830754401509818316", "15006816 218 18410858728719638909", "16120349 306 18338788017730458848", "16719943 64 18264486351263540762", "17093844 170 18339637970990264740", "18336668 15 17753900402844776734", "19591789 44 18410577283786580820", "21673915 165 18341048630922763612", "338550 245 18262522490320620230", "5282940 2 18336831892102921195", "57091435 65 18336546002079224034", "59755656 215 18408886235573143509", "6433294 58 18266460902021169958" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36456, 10, -2 }, { 904, 10, -2 }, { 537, 10, -2 }, { 91, 10, -2 }, { 129, 10, -2 }, { 437, 10, -2 }, { -2, 10, -2 }, { -276, 10, -2 }, { 12, 10, -2 }, { 333, 10, -2 }, { -77, 10, -2 }, { 19, 10, -2 }, { -3, 10, -2 }, { -69, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 685657, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2226, 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, 70, 8, 647, 112, 646, 19, 126, 444, 498, 193, 632, 110, 311, 395, 476, 349, 66, 219, 468, 44, 531, 16, 46, 472, 82, 197, 547, 438, 433, 490, 504, 11, 228, 109, 217, 622, 54, 525, 419, 118, 79, 128, 95, 635, 225, 161, 108, 452, 72, 393, 397, 518, 88, 14, 259, 636, 629, 343, 187, 103, 481, 309, 4, 137, 667, 290, 101, 80, 2, 277, 358, 247, 45, 293, 91, 15, 553, 570, 177, 604, 189, 49, 497, 429, 6, 244, 561, 65, 142, 610, 43, 61, 345, 337, 179, 30, 542, 470, 351, 252, 57, 7, 323, 534, 87, 554, 37, 130, 52, 39, 3, 35, 569, 638, 529, 120, 50, 624, 51, 93, 5, 12, 38, 20, 22, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.68", "10 -0.29", "11 0.34", "12 -0.2", "14 0.62", "16 -0.2", "17 -0.29", "18 -0.3", "34 0.15", "35 0.15", "39 0.15", "40 0.4", "41 0.15", "42 0.15", "7 0.14", "9 -0.29" } }, { 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 { 8, 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 { "4", "1 1 acceptor", "1 1 donor", "1 18 hydrophobe", "1 8 hydrophobe" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }