PC-Compounds ::= { { id { id cid 57397527 }, 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 { f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 17, 6, 11, 10, 32, 10, 6, 7, 20, 21, 10, 22, 8, 9, 12, 23, 13, 24, 15, 16, 14, 25, 14, 26, 27, 17, 28, 18, 29, 19, 19, 30, 31 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 5, bottom 10, below 22, parity any, 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 { { 2823, 10, -3 }, { 5329, 10, -4 }, { -12688, 10, -4 }, { 3974, 10, -4 }, { -18489, 10, -4 }, { -4879, 10, -4 }, { -21484, 10, -4 }, { -28195, 10, -4 }, { -17572, 10, -4 }, { -3886, 10, -4 }, { 14922, 10, -4 }, { -30996, 10, -4 }, { -20373, 10, -4 }, { -27085, 10, -4 }, { 16734, 10, -4 }, { 22875, 10, -4 }, { 26497, 10, -4 }, { 32638, 10, -4 }, { 34449, 10, -4 }, { -18805, 10, -4 }, { -26582, 10, -4 }, { -3475, 10, -4 }, { -31273, 10, -4 }, { -1251, 10, -3 }, { -36217, 10, -4 }, { -1736, 10, -3 }, { -29271, 10, -4 }, { 10782, 10, -4 }, { 21652, 10, -4 }, { 38845, 10, -4 }, { 42051, 10, -4 }, { -11956, 10, -4 } }, y { { 29919, 10, -4 }, { -1174, 10, -3 }, { -37492, 10, -4 }, { -38319, 10, -4 }, { -11974, 10, -4 }, { -16682, 10, -4 }, { 2195, 10, -4 }, { 5133, 10, -4 }, { 12508, 10, -4 }, { -31805, 10, -4 }, { -3822, 10, -4 }, { 18386, 10, -4 }, { 25759, 10, -4 }, { 287, 10, -2 }, { 9278, 10, -4 }, { -8866, 10, -4 }, { 17336, 10, -4 }, { -808, 10, -4 }, { 12294, 10, -4 }, { -13131, 10, -4 }, { -18333, 10, -4 }, { -1333, 10, -3 }, { -281, 10, -3 }, { 10345, 10, -4 }, { 20676, 10, -4 }, { 33786, 10, -4 }, { 39018, 10, -4 }, { 13253, 10, -4 }, { -19079, 10, -4 }, { -4738, 10, -4 }, { 18569, 10, -4 }, { -47274, 10, -4 } }, z { { -6171, 10, -4 }, { -9089, 10, -4 }, { 8174, 10, -4 }, { -7218, 10, -4 }, { -5885, 10, -4 }, { -504, 10, -4 }, { -2319, 10, -4 }, { 9551, 10, -4 }, { -10857, 10, -4 }, { -466, 10, -4 }, { -3343, 10, -4 }, { 12883, 10, -4 }, { -7526, 10, -4 }, { 4344, 10, -4 }, { -7777, 10, -4 }, { 6948, 10, -4 }, { -192, 10, -3 }, { 12805, 10, -4 }, { 837, 10, -3 }, { -16805, 10, -4 }, { -2068, 10, -4 }, { 9868, 10, -4 }, { 163, 10, -2 }, { -20223, 10, -4 }, { 22127, 10, -4 }, { -14192, 10, -4 }, { 6934, 10, -4 }, { -1593, 10, -3 }, { 10449, 10, -4 }, { 20803, 10, -4 }, { 12926, 10, -4 }, { 8228, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BD11700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 509542, 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 { 30513, 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 17401217058593695251", "11640471 11 17487036878720017809", "128993 33 18342470204920828641", "13134695 92 17113530416595671727", "13140716 1 18267017263194156920", "14081887 123 17837194240860728472", "14178342 30 18196925587467410785", "15420108 30 17623821566685858007", "15490181 8 18411697681772323814", "18219364 16 18191578649489642125", "19049666 15 17252026035070203573", "192875 21 18195496320988103725", "20510252 161 18270394013848114603", "20671657 1 17982173310068144701", "20681677 76 17831303792483905933", "20905425 154 16466719126375223269", "21524375 3 18201433658134689295", "21731228 192 18410571751768463945", "23419403 2 15679365910387320416", "23557571 272 17764319731310822964", "23558518 356 18413102857801517639", "23559900 14 17537465941400636141", "2748010 2 17255390523191507476", "305870 269 18196084452297676043", "31174 14 17833288423745920537", "350125 39 18340214007155499799", "352729 6 18338226184495206519", "474 4 18268423530213712889", "49207404 50 18192735379130398953", "539174 4 17626393316051670497", "6992083 37 18187348953085406764", "7097593 13 18187911890333274658", "7364860 26 17837207078454529359", "81228 2 18123754411410126407" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36613, 10, -2 }, { 552, 10, -2 }, { 438, 10, -2 }, { 117, 10, -2 }, { 44, 10, -2 }, { 358, 10, -2 }, { 15, 10, -2 }, { -483, 10, -2 }, { 182, 10, -2 }, { -76, 10, -2 }, { -31, 10, -2 }, { 16, 10, -2 }, { -21, 10, -2 }, { -4, 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 { 780799, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2028, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 209, 129, 141, 30, 43, 204, 140, 176, 71, 193, 95, 21, 197, 42, 205, 217, 86, 6, 200, 187, 88, 118, 202, 36, 68, 126, 66, 39, 120, 168, 153, 220, 208, 188, 2, 213, 56, 34, 80, 178, 101, 87, 114, 81, 72, 125, 123, 166, 222, 54, 169, 55, 195, 37, 196, 152, 35, 17, 57, 177, 70, 91, 192, 74, 158, 38, 203, 190, 45, 164, 186, 150, 160, 4, 174, 41, 53, 171, 191, 99, 44, 149, 218, 142, 85, 214, 128, 163, 121, 165, 180, 156, 157, 122, 175, 198, 206, 207, 28, 201, 143, 27, 130, 138, 189, 82, 131, 221, 159, 162, 79, 67, 170, 135, 60, 183, 161, 173, 11, 167, 18, 212, 46, 7, 181, 59, 194, 113, 219, 139, 3, 106, 136, 58, 145, 83, 134, 211, 119, 215, 105, 50, 89, 107, 69, 77, 216, 116, 111, 22, 210, 8, 78, 109, 124, 112, 127, 19, 104, 133, 115, 84, 9, 52, 47, 23, 64, 5, 147, 172, 65, 146, 97, 51, 151, 10, 199, 137, 184, 103, 76, 90, 25, 182, 96, 98, 40, 12, 73, 132, 14, 179, 117, 185, 102, 100, 223, 24, 32, 13, 93, 29, 75, 16, 144, 155, 20, 61, 49, 15, 110, 26, 154, 63, 31, 62, 94, 92, 148, 48, 33, 108 } } } } }, 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 -0.19", "10 0.66", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.36", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.5", "4 -0.57", "5 0.14", "6 0.34", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 5, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 10 anion", "6 11 15 16 17 18 19 rings", "6 7 8 9 12 13 14 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }