PC-Compounds ::= { { id { id cid 55320481 }, 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 }, element { s, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 12, 17, 15, 16, 14, 16, 9, 11, 14, 12, 18, 8, 10, 29, 30, 12, 31, 32, 13, 33, 34, 16, 35, 36, 19, 37, 38, 20, 21, 15, 39, 40, 18, 22, 23, 41, 42, 43, 24, 44, 25, 45, 27, 46, 28, 47, 26, 48, 26, 49, 50, 28, 51, 52 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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, 51, 52 }, conformers { { x { { -17599, 10, -4 }, { -4516, 10, -4 }, { 9668, 10, -4 }, { -7715, 10, -4 }, { 30341, 10, -4 }, { -42393, 10, -4 }, { -35318, 10, -4 }, { -31122, 10, -4 }, { 37502, 10, -4 }, { -26537, 10, -4 }, { 3874, 10, -3 }, { -31683, 10, -4 }, { 38302, 10, -4 }, { 16474, 10, -4 }, { 9506, 10, -4 }, { -11971, 10, -4 }, { -26325, 10, -4 }, { -39479, 10, -4 }, { 43487, 10, -4 }, { 49055, 10, -4 }, { 28288, 10, -4 }, { -21853, 10, -4 }, { -48453, 10, -4 }, { 49797, 10, -4 }, { 29028, 10, -4 }, { 39782, 10, -4 }, { -30936, 10, -4 }, { -44068, 10, -4 }, { -35025, 10, -4 }, { -45713, 10, -4 }, { -21152, 10, -4 }, { -37922, 10, -4 }, { 32373, 10, -4 }, { 47519, 10, -4 }, { -29927, 10, -4 }, { -27523, 10, -4 }, { 33059, 10, -4 }, { 47289, 10, -4 }, { 10955, 10, -4 }, { 136, 10, -2 }, { 49632, 10, -4 }, { 35107, 10, -4 }, { 49536, 10, -4 }, { 56988, 10, -4 }, { 19881, 10, -4 }, { -11611, 10, -4 }, { -58735, 10, -4 }, { 58181, 10, -4 }, { 21237, 10, -4 }, { 40362, 10, -4 }, { -27677, 10, -4 }, { -50992, 10, -4 } }, y { { -5202, 10, -4 }, { 23597, 10, -4 }, { 368, 10, -3 }, { 43505, 10, -4 }, { 11482, 10, -4 }, { -426, 10, -4 }, { 29765, 10, -4 }, { 17889, 10, -4 }, { 99, 10, -4 }, { 31746, 10, -4 }, { 21441, 10, -4 }, { 4493, 10, -4 }, { -1137, 10, -3 }, { 12211, 10, -4 }, { 24277, 10, -4 }, { 33951, 10, -4 }, { -17239, 10, -4 }, { -12889, 10, -4 }, { 32032, 10, -4 }, { -12316, 10, -4 }, { -21078, 10, -4 }, { -29639, 10, -4 }, { -21265, 10, -4 }, { -22973, 10, -4 }, { -31733, 10, -4 }, { -32682, 10, -4 }, { -37736, 10, -4 }, { -33622, 10, -4 }, { 38858, 10, -4 }, { 2846, 10, -3 }, { 19764, 10, -4 }, { 17435, 10, -4 }, { -3204, 10, -4 }, { 321, 10, -3 }, { 40508, 10, -4 }, { 2321, 10, -3 }, { 26263, 10, -4 }, { 16553, 10, -4 }, { 24203, 10, -4 }, { 33399, 10, -4 }, { 27646, 10, -4 }, { 3717, 10, -3 }, { 39527, 10, -4 }, { -4894, 10, -4 }, { -20552, 10, -4 }, { -32911, 10, -4 }, { -1815, 10, -3 }, { -23724, 10, -4 }, { -393, 10, -2 }, { -40983, 10, -4 }, { -47372, 10, -4 }, { -40052, 10, -4 } }, z { { 10163, 10, -4 }, { -505, 10, -3 }, { -13979, 10, -4 }, { 6146, 10, -4 }, { -6839, 10, -4 }, { 4902, 10, -4 }, { 8774, 10, -4 }, { 17558, 10, -4 }, { -12466, 10, -4 }, { -3599, 10, -4 }, { -227, 10, -4 }, { 10677, 10, -4 }, { -2809, 10, -4 }, { -82, 10, -2 }, { -2268, 10, -4 }, { -212, 10, -4 }, { 143, 10, -3 }, { -451, 10, -4 }, { -9958, 10, -4 }, { 6024, 10, -4 }, { -2671, 10, -4 }, { -3406, 10, -4 }, { -7424, 10, -4 }, { 14994, 10, -4 }, { 6299, 10, -4 }, { 15132, 10, -4 }, { -10272, 10, -4 }, { -12266, 10, -4 }, { 14904, 10, -4 }, { 5524, 10, -4 }, { 21727, 10, -4 }, { 26164, 10, -4 }, { -2159, 10, -3 }, { -15676, 10, -4 }, { -9247, 10, -4 }, { -10407, 10, -4 }, { 7778, 10, -4 }, { 4532, 10, -4 }, { 8585, 10, -4 }, { -6698, 10, -4 }, { -17888, 10, -4 }, { -14762, 10, -4 }, { -4759, 10, -4 }, { 5982, 10, -4 }, { -9529, 10, -4 }, { -1891, 10, -4 }, { -9038, 10, -4 }, { 21857, 10, -4 }, { 6396, 10, -4 }, { 2211, 10, -3 }, { -141, 10, -2 }, { -1763, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034C1FA100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 493161, 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 { 30519, 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 { "11552529 35 18272943725405162097", "12107183 9 18194122910800561018", "12422481 6 17615159610235723809", "12633257 1 18127425461602371824", "12978246 48 18193564367330636970", "13004483 165 18411136939864147861", "13692114 37 18050835625528397141", "13911987 19 17610352910360485228", "14100547 121 18268149747438656609", "15001296 14 18409169930388822787", "15250474 111 18409450267446898964", "15968369 26 17114907529383211739", "16728300 4 17680431040102615107", "17818456 19 18266744588504994423", "20621476 51 18411413982007419187", "20775530 9 17913775187438953327", "21133410 171 17834910413149531750", "21703447 108 18057033834060351529", "229767 44 17978228262126372459", "23559900 14 17839177764485390793", "3246872 21 18124312971843602942", "463206 1 18263928915510511995", "5085150 59 17831284009495437849", "6438754 60 18196648725781844231", "653340 110 18340757157662854890" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55251, 10, -2 }, { 1153, 10, -2 }, { 625, 10, -2 }, { 137, 10, -2 }, { 429, 10, -2 }, { 162, 10, -2 }, { 23, 10, -2 }, { -67, 10, -1 }, { 61, 10, -2 }, { -174, 10, -2 }, { -16, 10, -2 }, { 17, 10, -2 }, { -31, 10, -2 }, { -44, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1151179, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3142, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 7, 3, 38, 30, 67, 68, 21, 71, 48, 42, 43, 49, 44, 47, 61, 75, 23, 31, 54, 50, 25, 52, 16, 53, 41, 19, 26, 8, 40, 5, 74, 6, 9, 10, 33, 22, 20, 32, 15, 11, 35, 39, 37, 34, 24, 18, 27, 64, 45, 60, 72, 73, 1, 62, 69, 29, 57, 63, 12, 46, 56, 55, 66, 58, 13, 4, 36, 70, 14, 65, 28, 59, 51, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.06", "11 0.3", "12 0.2", "13 -0.14", "14 0.57", "15 0.34", "16 0.66", "17 0.04", "18 0.23", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "8 0.18", "9 0.44" } }, { 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 { 11, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "5 1 6 12 17 18 rings", "6 13 20 21 24 25 26 rings", "6 17 18 22 23 27 28 rings" } } }, count { heavy-atom 28, 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 2 } } }