PC-Compounds ::= { { id { id cid 911 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 11 }, aid2 { 8, 11, 9, 22, 9, 10, 6, 10, 17, 7, 9, 12, 8, 13, 14, 15, 16, 18, 19, 20, 21 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 9, below 12, 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 }, conformers { { x { { -31616, 10, -4 }, { 11317, 10, -4 }, { 6058, 10, -4 }, { 24843, 10, -4 }, { 13528, 10, -4 }, { 8941, 10, -4 }, { -4632, 10, -4 }, { -15994, 10, -4 }, { 8767, 10, -4 }, { 21003, 10, -4 }, { -42215, 10, -4 }, { 16323, 10, -4 }, { -7142, 10, -4 }, { -3703, 10, -4 }, { -1728, 10, -3 }, { -13812, 10, -4 }, { 11031, 10, -4 }, { 23317, 10, -4 }, { -3871, 10, -3 }, { -4235, 10, -3 }, { -52419, 10, -4 }, { 10853, 10, -4 } }, y { { 758, 10, -3 }, { -1964, 10, -3 }, { -25387, 10, -4 }, { 22764, 10, -4 }, { 6183, 10, -4 }, { -1867, 10, -4 }, { 3082, 10, -4 }, { 1549, 10, -4 }, { -16724, 10, -4 }, { 1767, 10, -3 }, { 479, 10, -3 }, { -709, 10, -4 }, { -2534, 10, -4 }, { 13627, 10, -4 }, { -8959, 10, -4 }, { 7298, 10, -4 }, { 3314, 10, -4 }, { 22129, 10, -4 }, { 10665, 10, -4 }, { -5817, 10, -4 }, { 79, 10, -2 }, { -29281, 10, -4 } }, z { { -6104, 10, -4 }, { 12256, 10, -4 }, { -8972, 10, -4 }, { -4977, 10, -4 }, { 7027, 10, -4 }, { -4003, 10, -4 }, { -9188, 10, -4 }, { 95, 10, -3 }, { -726, 10, -4 }, { 5473, 10, -4 }, { 8265, 10, -4 }, { -12046, 10, -4 }, { -18286, 10, -4 }, { -12108, 10, -4 }, { 3722, 10, -4 }, { 10005, 10, -4 }, { 16449, 10, -4 }, { 15286, 10, -4 }, { 1679, 10, -3 }, { 10904, 10, -4 }, { 5872, 10, -4 }, { 14008, 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 "0000038F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 145313, 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 { 30507, 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 { "10922049 32 18336836402045298964", "12932764 1 18337956688862337749", "170605 34 18201442510167930725", "201361 129 18272943695582685329", "20539784 86 18411144606322872553", "20645477 70 18339070489999223471", "20653091 64 18195811769150610545", "21524375 3 18267014145026865796", "21730867 7 18408608037339864293", "23552449 11 18191859037997427511", "528862 383 18338783542384877234", "7364860 26 18342460283646036637", "81228 2 17400347344510872632", "81539 233 18335700563636997997" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 20764, 10, -2 }, { 505, 10, -2 }, { 24, 10, -1 }, { 105, 10, -2 }, { 687, 10, -2 }, { 66, 10, -2 }, { 7, 10, -2 }, { -249, 10, -2 }, { 101, 10, -2 }, { -268, 10, -2 }, { -1, 10, -1 }, { 12, 10, -2 }, { 16, 10, -2 }, { -2, 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 { 375387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 134, 10, 0 } } } } }, 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, 181, 173, 65, 8, 45, 159, 123, 163, 156, 43, 151, 161, 17, 175, 84, 91, 177, 182, 105, 110, 90, 176, 166, 171, 131, 5, 184, 52, 46, 170, 185, 136, 53, 165, 157, 77, 25, 164, 160, 63, 162, 41, 169, 158, 89, 93, 121, 179, 62, 18, 44, 149, 133, 153, 16, 144, 140, 180, 39, 134, 145, 154, 42, 55, 124, 127, 167, 152, 40, 22, 103, 15, 96, 178, 168, 137, 120, 174, 59, 115, 60, 83, 139, 10, 147, 111, 74, 130, 143, 85, 148, 126, 49, 146, 101, 129, 88, 11, 138, 23, 109, 80, 73, 48, 36, 125, 172, 56, 141, 122, 58, 155, 107, 13, 183, 34, 50, 69, 28, 20, 24, 38, 118, 35, 37, 7, 68, 116, 119, 32, 100, 78, 14, 72, 114, 128, 87, 71, 104, 9, 67, 97, 92, 47, 99, 26, 19, 150, 102, 79, 108, 27, 12, 95, 57, 31, 29, 86, 186, 51, 30, 113, 70, 94, 135, 142, 54, 33, 3, 76, 112, 98, 106, 6, 117, 132, 81, 64, 82, 75, 61, 21, 66, 4, 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 { "13", "1 -0.46", "10 0.57", "11 0.23", "17 0.37", "18 0.06", "2 -0.65", "22 0.5", "3 -0.57", "4 -0.57", "5 -0.73", "6 0.36", "8 0.23", "9 0.66" } }, { 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 { 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 { "6", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 2 3 9 anion" } } }, count { heavy-atom 11, 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 2 } } }