PC-Compounds ::= { { id { id cid 16036578 }, 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 }, element { br, s, s, f, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 7, 8, 8, 9, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21 }, aid2 { 12, 5, 6, 8, 11, 15, 21, 18, 10, 10, 22, 10, 12, 13, 14, 23, 16, 17, 24, 15, 25, 19, 18, 26, 18, 27, 20, 28, 21, 29, 30 }, order { single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 11, ltop 2, lbottom 23, right 14, rtop 25, rbottom 15, 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 }, conformers { { x { { -9004, 10, -4 }, { 10267, 10, -4 }, { 36597, 10, -4 }, { -5745, 10, -3 }, { 8085, 10, -4 }, { 13997, 10, -4 }, { -5714, 10, -4 }, { -4057, 10, -4 }, { -2248, 10, -3 }, { -10369, 10, -4 }, { 22258, 10, -4 }, { -23448, 10, -4 }, { -33325, 10, -4 }, { 24795, 10, -4 }, { 34685, 10, -4 }, { -35262, 10, -4 }, { -45137, 10, -4 }, { -46105, 10, -4 }, { 42426, 10, -4 }, { 50696, 10, -4 }, { 48545, 10, -4 }, { -801, 10, -3 }, { 27245, 10, -4 }, { -32769, 10, -4 }, { 19314, 10, -4 }, { -36211, 10, -4 }, { -53586, 10, -4 }, { 42606, 10, -4 }, { 57858, 10, -4 }, { 53418, 10, -4 } }, y { { 22519, 10, -4 }, { -25974, 10, -4 }, { 18186, 10, -4 }, { 17579, 10, -4 }, { -3526, 10, -3 }, { -31033, 10, -4 }, { -887, 10, -3 }, { -1659, 10, -3 }, { -1758, 10, -4 }, { -9067, 10, -4 }, { -14535, 10, -4 }, { 12094, 10, -4 }, { -9075, 10, -4 }, { -4304, 10, -4 }, { 6308, 10, -4 }, { 18627, 10, -4 }, { -2541, 10, -4 }, { 1131, 10, -3 }, { 7527, 10, -4 }, { 19069, 10, -4 }, { 25787, 10, -4 }, { -15929, 10, -4 }, { -16037, 10, -4 }, { -19882, 10, -4 }, { -358, 10, -3 }, { 29412, 10, -4 }, { -8235, 10, -4 }, { 913, 10, -4 }, { 22284, 10, -4 }, { 34798, 10, -4 } }, z { { -10834, 10, -4 }, { 238, 10, -3 }, { 14773, 10, -4 }, { 7433, 10, -4 }, { -857, 10, -3 }, { 1547, 10, -3 }, { -17974, 10, -4 }, { 408, 10, -3 }, { -2972, 10, -4 }, { -6498, 10, -4 }, { -2678, 10, -4 }, { -4298, 10, -4 }, { 1866, 10, -4 }, { 5576, 10, -4 }, { 3004, 10, -4 }, { -788, 10, -4 }, { 538, 10, -3 }, { 4053, 10, -4 }, { -7865, 10, -4 }, { -6685, 10, -4 }, { 5147, 10, -4 }, { 13552, 10, -4 }, { -12168, 10, -4 }, { 2917, 10, -4 }, { 14959, 10, -4 }, { -175, 10, -3 }, { 9138, 10, -4 }, { -16428, 10, -4 }, { -14135, 10, -4 }, { 8597, 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 "00F4B2E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 441382, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10493431 412 18338516460012705356", "10498660 4 18409443691709816964", "10681291 71 18410858789150062732", "11720765 8 17560530478689800116", "12166972 35 11959734897261750856", "12173636 292 18268140036697332006", "12363563 72 8790611450359577400", "12788726 201 17249791196219741110", "13878862 14 18047451354312494405", "14123255 52 18341327877074756426", "14251764 38 17904470814891922029", "14251764 75 18272942621640830417", "14341114 328 17530963626574795256", "14787075 74 18339921623241068459", "14790565 3 18336835306639481636", "14840074 17 17386294319288761004", "14848178 5 10809336763065838664", "15342168 16 18411698781383574213", "18785283 64 18260825948190175706", "19784866 170 18333454235516624253", "21524375 3 18410006650633026378", "21756936 100 18269548511334755118", "23227448 37 18198621227607737612", "23559900 14 18049720711852186831", "2637199 183 18060424607761080594", "350125 39 18336546019812617172", "474 4 18333452053456732612", "5104073 3 18261961747943420995", "5252454 2 18341602737728257632", "59755656 520 18335415824975642342", "633830 44 18343017783323155758", "6442390 28 18409452522294433122", "7064713 232 18335700606650240908", "7808743 9 18193556899116160624", "960060 61 12103564216819835632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41595, 10, -2 }, { 1095, 10, -2 }, { 358, 10, -2 }, { 121, 10, -2 }, { 78, 10, -2 }, { 226, 10, -2 }, { -2, 10, -2 }, { -963, 10, -2 }, { 226, 10, -2 }, { -162, 10, -2 }, { 17, 10, -2 }, { -5, 10, -1 }, { 0, 10, 0 }, { 3, 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 { 846337, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2448, 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, 30, 100, 148, 9, 46, 52, 96, 98, 64, 113, 143, 156, 60, 107, 65, 130, 85, 101, 88, 91, 146, 136, 121, 134, 110, 90, 63, 76, 128, 14, 83, 124, 47, 118, 51, 138, 120, 50, 68, 43, 29, 40, 109, 159, 125, 163, 62, 67, 164, 73, 144, 135, 86, 150, 74, 114, 41, 132, 95, 81, 27, 153, 106, 45, 84, 93, 58, 105, 28, 59, 10, 97, 139, 111, 25, 75, 127, 158, 37, 155, 142, 80, 103, 35, 33, 94, 162, 116, 24, 22, 126, 77, 117, 12, 16, 82, 102, 57, 69, 66, 89, 152, 131, 54, 141, 122, 108, 92, 61, 104, 154, 151, 34, 42, 2, 129, 119, 133, 115, 48, 78, 160, 140, 36, 99, 3, 147, 145, 72, 149, 20, 17, 39, 70, 44, 55, 112, 53, 32, 31, 137, 4, 5, 123, 79, 161, 6, 19, 13, 26, 157, 49, 23, 87, 56, 8, 11, 7, 71, 15, 18, 38, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.11", "10 0.72", "11 -0.17", "12 0.11", "13 -0.15", "14 -0.11", "15 -0.01", "16 -0.15", "17 -0.15", "18 0.19", "19 -0.15", "2 1.45", "20 -0.15", "21 -0.11", "22 0.42", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.08", "30 0.15", "4 -0.19", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.79", "9 0.09" } }, { 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 { "7", "1 1 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 3 15 19 20 21 rings", "6 9 12 13 16 17 18 rings" } } }, count { heavy-atom 21, 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 2 } } }