PC-Compounds ::= { { id { id cid 123831 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 13, 13, 13, 14, 14, 14 }, aid2 { 11, 32, 11, 9, 22, 23, 10, 12, 12, 13, 14, 12, 30, 31, 8, 9, 15, 16, 10, 17, 18, 11, 19, 20, 21, 24, 25, 26, 27, 28, 29 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 7, bottom 11, below 19, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -43889, 10, -4 }, { -40695, 10, -4 }, { -31905, 10, -4 }, { 15204, 10, -4 }, { 37509, 10, -4 }, { 32225, 10, -4 }, { -13405, 10, -4 }, { -8391, 10, -4 }, { -27341, 10, -4 }, { 5356, 10, -4 }, { -37773, 10, -4 }, { 27611, 10, -4 }, { 51624, 10, -4 }, { 3387, 10, -3 }, { -6361, 10, -4 }, { -13631, 10, -4 }, { -15403, 10, -4 }, { -7974, 10, -4 }, { -26908, 10, -4 }, { 4831, 10, -4 }, { 8088, 10, -4 }, { -40673, 10, -4 }, { -25196, 10, -4 }, { 57744, 10, -4 }, { 5567, 10, -3 }, { 5286, 10, -3 }, { 29396, 10, -4 }, { 26675, 10, -4 }, { 42517, 10, -4 }, { 26002, 10, -4 }, { 41953, 10, -4 }, { -50698, 10, -4 } }, y { { -4836, 10, -4 }, { -8089, 10, -4 }, { 19565, 10, -4 }, { -2056, 10, -4 }, { 522, 10, -3 }, { -16867, 10, -4 }, { 4003, 10, -4 }, { -7916, 10, -4 }, { 8695, 10, -4 }, { -12753, 10, -4 }, { -2262, 10, -4 }, { -4682, 10, -4 }, { 3069, 10, -4 }, { 18909, 10, -4 }, { 12371, 10, -4 }, { 1066, 10, -4 }, { -163, 10, -2 }, { -5025, 10, -4 }, { 12243, 10, -4 }, { -15866, 10, -4 }, { -21447, 10, -4 }, { 23338, 10, -4 }, { 27233, 10, -4 }, { 11908, 10, -4 }, { -5124, 10, -4 }, { 697, 10, -4 }, { 23987, 10, -4 }, { 18972, 10, -4 }, { 24754, 10, -4 }, { -24739, 10, -4 }, { -18504, 10, -4 }, { -11848, 10, -4 } }, z { { -12116, 10, -4 }, { 10111, 10, -4 }, { 717, 10, -3 }, { -2496, 10, -4 }, { -967, 10, -4 }, { 5125, 10, -4 }, { 298, 10, -3 }, { -5305, 10, -4 }, { -1458, 10, -4 }, { -805, 10, -4 }, { -252, 10, -4 }, { 476, 10, -4 }, { 2147, 10, -4 }, { -461, 10, -3 }, { 2134, 10, -4 }, { 1356, 10, -3 }, { -4515, 10, -4 }, { -1588, 10, -3 }, { -11821, 10, -4 }, { 9697, 10, -4 }, { -6907, 10, -4 }, { 359, 10, -3 }, { 6858, 10, -4 }, { 62, 10, -4 }, { -3886, 10, -4 }, { 12765, 10, -4 }, { 3994, 10, -4 }, { -12867, 10, -4 }, { -7922, 10, -4 }, { 6572, 10, -4 }, { 7421, 10, -4 }, { -11268, 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 "0001E3B700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 266569, 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 { 35579, 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 { "114248 4 15769774680332239262", "11615757 297 17846784022153079353", "124424 183 11602823510290571403", "12815109 37 8790889571061586982", "14123238 8 17917709115040762654", "14325111 11 18411983520472223535", "17802600 8 18410287025834319668", "18186145 218 18261960639314337126", "200 152 18412254039641405711", "20279233 1 15936411121729413450", "20645477 56 17846495980651362182", "20645477 70 18335412422713243038", "21524375 3 18410574002716656670", "21652331 79 18412545443870776616", "22959321 54 18339643446730955152", "23402539 116 18060413612339075332", "23402655 69 18272086063285025332", "23557571 272 16845298228555113133", "351380 180 18259700103653320256", "449060 50 18187367661841732798", "58051976 378 18343584053170440566", "6333272 397 18335142024504057378" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25645, 10, -2 }, { 1051, 10, -2 }, { 162, 10, -2 }, { 82, 10, -2 }, { 185, 10, -2 }, { 47, 10, -2 }, { -4, 10, -2 }, { 142, 10, -2 }, { 35, 10, -2 }, { 48, 10, -2 }, { 12, 10, -2 }, { -6, 10, -1 }, { -3, 10, -2 }, { -62, 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 { 483163, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1596, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 122, 110, 28, 64, 22, 100, 81, 3, 40, 56, 83, 109, 55, 128, 38, 130, 112, 93, 126, 95, 12, 86, 125, 5, 16, 74, 33, 37, 103, 79, 119, 48, 98, 129, 62, 72, 132, 99, 85, 77, 131, 124, 32, 127, 8, 67, 75, 54, 111, 87, 25, 29, 91, 80, 102, 113, 121, 69, 6, 46, 10, 89, 90, 23, 71, 60, 20, 51, 116, 61, 13, 118, 123, 47, 104, 82, 4, 7, 73, 50, 108, 57, 68, 94, 15, 65, 42, 66, 106, 18, 96, 2, 53, 63, 78, 27, 11, 14, 101, 52, 34, 58, 117, 17, 70, 43, 59, 115, 26, 120, 36, 19, 9, 97, 30, 88, 44, 107, 21, 92, 49, 35, 105, 84, 24, 31, 76, 45, 114, 39, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.65", "10 0.25", "11 0.66", "12 0.55", "13 0.37", "14 0.37", "2 -0.57", "22 0.36", "23 0.36", "3 -0.99", "30 0.4", "31 0.4", "32 0.5", "4 -0.7", "5 -0.79", "6 -0.85", "9 0.33" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 6 donor", "3 1 2 11 anion", "4 4 5 6 12 cation" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }