PC-Compounds ::= { { id { id cid 70581779 }, 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 }, element { f, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 28, 28 }, aid2 { 23, 11, 52, 15, 53, 22, 28, 59, 27, 8, 11, 12, 18, 9, 13, 29, 10, 17, 30, 15, 16, 31, 14, 22, 15, 32, 33, 14, 34, 35, 23, 36, 37, 19, 21, 24, 20, 38, 39, 40, 41, 42, 20, 26, 43, 44, 25, 45, 46, 28, 47, 48, 49, 50, 51, 27, 54, 55, 27, 56, 57, 58 }, order { single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 15, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 14, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 13, bottom 23, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 12, bottom 10, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 21, bottom 19, below 24, parity counterclockwise, 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, 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 }, conformers { { x { { -39098, 10, -4 }, { -29128, 10, -4 }, { 6377, 10, -4 }, { -48326, 10, -4 }, { -56063, 10, -4 }, { 66138, 10, -4 }, { -16286, 10, -4 }, { -795, 10, -3 }, { 6275, 10, -4 }, { 13916, 10, -4 }, { -29683, 10, -4 }, { -885, 10, -3 }, { -17223, 10, -4 }, { -31431, 10, -4 }, { 5887, 10, -4 }, { 29135, 10, -4 }, { 1368, 10, -3 }, { -18728, 10, -4 }, { 35593, 10, -4 }, { 28141, 10, -4 }, { 36174, 10, -4 }, { -41559, 10, -4 }, { -3799, 10, -3 }, { 31263, 10, -4 }, { 51343, 10, -4 }, { 47372, 10, -4 }, { 55669, 10, -4 }, { -44649, 10, -4 }, { -6709, 10, -4 }, { 5777, 10, -4 }, { 14072, 10, -4 }, { -8602, 10, -4 }, { -14224, 10, -4 }, { -16572, 10, -4 }, { -14585, 10, -4 }, { -37435, 10, -4 }, { 10536, 10, -4 }, { 8628, 10, -4 }, { 13413, 10, -4 }, { -24787, 10, -4 }, { -9422, 10, -4 }, { -2389, 10, -3 }, { 28436, 10, -4 }, { 32976, 10, -4 }, { 32824, 10, -4 }, { 33301, 10, -4 }, { -48032, 10, -4 }, { -32042, 10, -4 }, { 29431, 10, -4 }, { 24687, 10, -4 }, { 41558, 10, -4 }, { -26233, 10, -4 }, { 1712, 10, -4 }, { 55491, 10, -4 }, { 55493, 10, -4 }, { 51562, 10, -4 }, { -3621, 10, -3 }, { -46926, 10, -4 }, { -57472, 10, -4 } }, y { { 3666, 10, -3 }, { 348, 10, -4 }, { -2401, 10, -3 }, { -6131, 10, -4 }, { -26597, 10, -4 }, { 2497, 10, -4 }, { -4298, 10, -4 }, { 8551, 10, -4 }, { 775, 10, -3 }, { -3969, 10, -4 }, { 375, 10, -4 }, { -15772, 10, -4 }, { 19698, 10, -4 }, { 14956, 10, -4 }, { -17357, 10, -4 }, { -4936, 10, -4 }, { 21037, 10, -4 }, { -7799, 10, -4 }, { 8925, 10, -4 }, { 20378, 10, -4 }, { -14998, 10, -4 }, { -8197, 10, -4 }, { 24551, 10, -4 }, { -9568, 10, -4 }, { -14, 10, -1 }, { 11225, 10, -4 }, { 87, 10, -4 }, { -19406, 10, -4 }, { 10191, 10, -4 }, { 5931, 10, -4 }, { -1188, 10, -4 }, { -13986, 10, -4 }, { -25195, 10, -4 }, { 20903, 10, -4 }, { 29324, 10, -4 }, { 15261, 10, -4 }, { -24241, 10, -4 }, { 29114, 10, -4 }, { 23728, 10, -4 }, { -347, 10, -4 }, { -8655, 10, -4 }, { -17425, 10, -4 }, { 19201, 10, -4 }, { 29984, 10, -4 }, { -13207, 10, -4 }, { -25299, 10, -4 }, { 21191, 10, -4 }, { 25858, 10, -4 }, { -20293, 10, -4 }, { -4307, 10, -4 }, { -7811, 10, -4 }, { -8312, 10, -4 }, { -32489, 10, -4 }, { -20678, 10, -4 }, { -16911, 10, -4 }, { 21199, 10, -4 }, { -26317, 10, -4 }, { -15339, 10, -4 }, { -33755, 10, -4 } }, z { { -2517, 10, -4 }, { -18066, 10, -4 }, { 12329, 10, -4 }, { 9529, 10, -4 }, { -6065, 10, -4 }, { -1471, 10, -3 }, { 2621, 10, -4 }, { 631, 10, -4 }, { 6439, 10, -4 }, { -529, 10, -4 }, { -3845, 10, -4 }, { -4544, 10, -4 }, { 5455, 10, -4 }, { 1422, 10, -4 }, { -206, 10, -4 }, { 3731, 10, -4 }, { 4184, 10, -4 }, { 17562, 10, -4 }, { 2449, 10, -4 }, { 8854, 10, -4 }, { -5838, 10, -4 }, { -534, 10, -4 }, { -8478, 10, -4 }, { 18312, 10, -4 }, { -5629, 10, -4 }, { -3591, 10, -4 }, { -8736, 10, -4 }, { -10231, 10, -4 }, { -10205, 10, -4 }, { 17228, 10, -4 }, { -11209, 10, -4 }, { -15348, 10, -4 }, { -2977, 10, -4 }, { 16332, 10, -4 }, { 946, 10, -4 }, { 10602, 10, -4 }, { -7365, 10, -4 }, { 9608, 10, -4 }, { -6458, 10, -4 }, { 22802, 10, -4 }, { 23218, 10, -4 }, { 18473, 10, -4 }, { 19755, 10, -4 }, { 6688, 10, -4 }, { -16152, 10, -4 }, { -3401, 10, -4 }, { -1122, 10, -3 }, { -17566, 10, -4 }, { 19484, 10, -4 }, { 25303, 10, -4 }, { 21662, 10, -4 }, { -21321, 10, -4 }, { 11399, 10, -4 }, { -1326, 10, -3 }, { 4071, 10, -4 }, { -4386, 10, -4 }, { -10726, 10, -4 }, { -20115, 10, -4 }, { -12494, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434FE1300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 960488, 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 { 60996, 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 { "10366900 7 18113898303136601874", "10498660 4 18337389340498745896", "10670039 82 18259985968498233476", "11089746 13 12829483787720600494", "11578080 2 17387682813521863559", "11961588 58 17531529905686695538", "12011746 2 18334297603921640138", "12107698 1 18412545431101536220", "12166972 35 17774447191037961288", "12236239 1 17346325937303942770", "12403259 226 18342733048498259953", "12403259 415 18272647948245059832", "12788726 201 18335693979636925267", "13140716 1 17616801575800376488", "13224815 77 18408037407557604553", "13690498 29 18411981373331383029", "13944108 23 16534249373923547469", "14347332 77 18342170085717549751", "14787075 74 18337391642342649915", "14790565 3 18264496096259927340", "15196674 1 18411981334671564456", "15238133 3 18188199889534255944", "16752209 62 18411133636965595898", "17349148 13 18187362138234228250", "17492 89 18341888589102926951", "17844677 252 18412267241896457524", "17980427 23 17604161358478200589", "18608769 82 18264214784280769818", "19591789 44 18413105069556213299", "19862831 5 18342739590049560024", "200 152 17704074022801349850", "20028762 73 18060133296951638527", "20691752 17 17385720262254063992", "21033648 144 17988075720636125028", "21033648 29 18410849971513918488", "21267235 1 18271814565496367607", "21279426 13 18267871592919968030", "21857420 4 15187066687522445214", "22122407 14 14851606583040659887", "221357 26 18342173401163107901", "22393880 68 18411694366252392628", "23227448 37 18339073779738898453", "23522609 53 17984457205846340616", "23559900 14 18060131025588613192", "23569914 152 17620726429143729031", "26918003 58 9079116635677605430", "350125 39 18411423899598764489", "46194498 28 17917157199343706460", "5104073 3 18343295951101059456", "59755656 215 18412262831138981655", "633830 44 18335135337319092414", "9709674 26 18338515347484027760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53961, 10, -2 }, { 1217, 10, -2 }, { 283, 10, -2 }, { 128, 10, -2 }, { 524, 10, -2 }, { 11, 10, -1 }, { 19, 10, -2 }, { -18, 10, -1 }, { -441, 10, -2 }, { -291, 10, -2 }, { -13, 10, -2 }, { 23, 10, -2 }, { -27, 10, -2 }, { 8, 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 { 1157827, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2987, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.34", "11 0.34", "15 0.28", "16 0.14", "19 -0.28", "2 -0.68", "20 0.14", "22 0.45", "23 0.34", "25 0.06", "26 -0.14", "27 0.49", "28 0.34", "3 -0.68", "4 -0.57", "5 -0.68", "52 0.4", "53 0.4", "56 0.15", "59 0.4", "6 -0.57" } }, { 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 { 48, 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "5 7 8 11 13 14 rings", "6 16 19 21 25 26 27 rings", "6 7 8 9 10 12 15 rings", "6 9 10 16 17 19 20 rings" } } }, count { heavy-atom 28, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } } }