PC-Compounds ::= { { id { id cid 6858523 }, 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 }, element { cl, f, f, f, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 17, 17, 19 }, aid2 { 18, 20, 20, 20, 21, 30, 22, 31, 21, 22, 10, 16, 28, 14, 16, 19, 13, 14, 23, 24, 21, 25, 26, 22, 17, 19, 20, 18, 18, 27, 29 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 9, right 14, rtop 22, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { 17415, 10, -4 }, { 60076, 10, -4 }, { 55008, 10, -4 }, { 52668, 10, -4 }, { -61683, 10, -4 }, { -24897, 10, -4 }, { -61575, 10, -4 }, { -27271, 10, -4 }, { -2567, 10, -4 }, { -12386, 10, -4 }, { 13314, 10, -4 }, { -37329, 10, -4 }, { -43515, 10, -4 }, { -24477, 10, -4 }, { 36826, 10, -4 }, { 10798, 10, -4 }, { 33963, 10, -4 }, { 20789, 10, -4 }, { 26239, 10, -4 }, { 50812, 10, -4 }, { -5638, 10, -3 }, { -25829, 10, -4 }, { -35051, 10, -4 }, { -44243, 10, -4 }, { -45705, 10, -4 }, { -36497, 10, -4 }, { 41986, 10, -4 }, { -4381, 10, -4 }, { 27858, 10, -4 }, { -70041, 10, -4 }, { -25603, 10, -4 } }, y { { -29683, 10, -4 }, { 87, 10, -4 }, { 1473, 10, -3 }, { 19669, 10, -4 }, { 2108, 10, -3 }, { -26535, 10, -4 }, { 17188, 10, -4 }, { -22421, 10, -4 }, { -8317, 10, -4 }, { 17, 10, -3 }, { 9019, 10, -4 }, { 2804, 10, -4 }, { 8468, 10, -4 }, { -4469, 10, -4 }, { 4567, 10, -4 }, { -4019, 10, -4 }, { -8734, 10, -4 }, { -1317, 10, -3 }, { 12963, 10, -4 }, { 9624, 10, -4 }, { 15879, 10, -4 }, { -18901, 10, -4 }, { 1088, 10, -3 }, { -4061, 10, -4 }, { 364, 10, -4 }, { 15403, 10, -4 }, { -15649, 10, -4 }, { -17423, 10, -4 }, { 23443, 10, -4 }, { 25911, 10, -4 }, { -361, 10, -2 } }, z { { 6217, 10, -4 }, { 3471, 10, -4 }, { -11704, 10, -4 }, { 9343, 10, -4 }, { 13687, 10, -4 }, { -11567, 10, -4 }, { -8685, 10, -4 }, { 10924, 10, -4 }, { -887, 10, -4 }, { -4401, 10, -4 }, { -3392, 10, -4 }, { -7636, 10, -4 }, { 5102, 10, -4 }, { -4495, 10, -4 }, { 52, 10, -4 }, { -551, 10, -4 }, { 2921, 10, -4 }, { 2638, 10, -4 }, { -3017, 10, -4 }, { 268, 10, -4 }, { 2311, 10, -4 }, { -6, 10, -2 }, { -14689, 10, -4 }, { -12649, 10, -4 }, { 12143, 10, -4 }, { 9874, 10, -4 }, { 5378, 10, -4 }, { 3161, 10, -4 }, { -5344, 10, -4 }, { 11947, 10, -4 }, { -9507, 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 "0068A71B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 513083, 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 { 50865, 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 { "10 15 17530688714360957557", "10493431 412 18333733507528559371", "11089746 13 17917422129431373584", "12390115 104 18339936986196843307", "12616971 3 17022902389028974028", "12788726 201 17488747757567731673", "13785724 45 17331963824897939155", "14251764 75 18412550898848163577", "14790565 3 18117284859623480692", "15196674 1 18335699477247765646", "15778101 99 18411422834035087086", "167882 2 17488189197187171871", "17980427 23 17386292115833037086", "20281389 69 18407755932797710701", "20645477 56 18113330895524039893", "20681677 155 18412261748553963299", "21033648 29 18200020889215506384", "21421861 104 17896590705307369946", "23402539 116 18341325704185308310", "23402655 69 18412260662122435782", "23559900 14 18341889650624597642", "25147074 1 18338779166199019631", "300161 21 18341325643327889133", "34934 24 18410289203187332487", "3545911 37 18408886230513219973", "465052 167 8574421058537274665", "5104073 3 18260258681488355570", "59755656 215 18271251517417809092", "633830 44 18339920519608566662", "8272917 22 18338235968815718110" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39438, 10, -2 }, { 1473, 10, -2 }, { 271, 10, -2 }, { 95, 10, -2 }, { 474, 10, -2 }, { 155, 10, -2 }, { 4, 10, -2 }, { -1199, 10, -2 }, { 147, 10, -2 }, { 88, 10, -2 }, { 33, 10, -2 }, { 6, 10, -1 }, { -6, 10, -2 }, { -91, 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 { 812459, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2277, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 59, 46, 22, 15, 42, 49, 50, 58, 13, 53, 8, 48, 29, 52, 37, 27, 31, 51, 25, 60, 12, 55, 26, 62, 33, 32, 18, 41, 7, 3, 34, 24, 23, 56, 38, 20, 43, 40, 36, 57, 4, 35, 45, 17, 44, 6, 28, 47, 16, 61, 30, 2, 10, 19, 9, 5, 39, 21, 14, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 -0.49", "11 -0.62", "12 0.06", "13 0.06", "14 0.39", "15 -0.14", "16 0.41", "17 -0.15", "18 0.18", "19 0.16", "2 -0.34", "20 1.16", "21 0.66", "22 0.72", "27 0.15", "28 0.4", "29 0.15", "3 -0.34", "30 0.5", "31 0.5", "4 -0.34", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.57", "9 -0.46" } }, { 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 { 7, 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 { "10", "1 10 acceptor", "1 11 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 5 7 21 anion", "3 6 8 22 anion", "6 11 15 16 17 18 19 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }