PC-Compounds ::= { { id { id cid 7779003 }, 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 { cl, o, o, o, n, n, 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, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19 }, aid2 { 11, 8, 14, 9, 14, 7, 9, 20, 11, 13, 10, 11, 9, 21, 22, 12, 23, 13, 24, 25, 15, 16, 26, 17, 27, 18, 28, 19, 29, 30, 31, 32 }, order { single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 14, lbottom 26, right 16, rtop 27, rbottom 17, parity opposite, type planar }, planar { left 17, ltop 16, lbottom 28, right 18, rtop 29, rbottom 19, 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, 32 }, conformers { { x { { -45796, 10, -4 }, { 13848, 10, -4 }, { -8186, 10, -4 }, { 26268, 10, -4 }, { -22139, 10, -4 }, { -58967, 10, -4 }, { -35147, 10, -4 }, { 1715, 10, -4 }, { -10027, 10, -4 }, { -36557, 10, -4 }, { -46387, 10, -4 }, { -49341, 10, -4 }, { -6012, 10, -3 }, { 2532, 10, -3 }, { 36674, 10, -4 }, { 49239, 10, -4 }, { 60788, 10, -4 }, { 73405, 10, -4 }, { 85409, 10, -4 }, { -21821, 10, -4 }, { 125, 10, -3 }, { 1242, 10, -4 }, { -28437, 10, -4 }, { -50835, 10, -4 }, { -70296, 10, -4 }, { 34503, 10, -4 }, { 51161, 10, -4 }, { 58956, 10, -4 }, { 75342, 10, -4 }, { 91519, 10, -4 }, { 91487, 10, -4 }, { 82724, 10, -4 } }, y { { 24803, 10, -4 }, { 391, 10, -4 }, { -13692, 10, -4 }, { 19873, 10, -4 }, { 5243, 10, -4 }, { 2643, 10, -4 }, { -328, 10, -4 }, { 799, 10, -3 }, { -1557, 10, -4 }, { -14064, 10, -4 }, { 7593, 10, -4 }, { -19533, 10, -4 }, { -10827, 10, -4 }, { 7702, 10, -4 }, { -1786, 10, -4 }, { 2865, 10, -4 }, { -5841, 10, -4 }, { -1295, 10, -4 }, { -10182, 10, -4 }, { 15416, 10, -4 }, { 14204, 10, -4 }, { 14227, 10, -4 }, { -21177, 10, -4 }, { -30271, 10, -4 }, { -14589, 10, -4 }, { -12421, 10, -4 }, { 13565, 10, -4 }, { -16558, 10, -4 }, { 9404, 10, -4 }, { -8224, 10, -4 }, { -8188, 10, -4 }, { -20793, 10, -4 } }, z { { 69, 10, -4 }, { -4, 10, -3 }, { -25, 10, -4 }, { -55, 10, -4 }, { -9, 10, -4 }, { 51, 10, -4 }, { 6, 10, -4 }, { -56, 10, -4 }, { -51, 10, -4 }, { -22, 10, -4 }, { 41, 10, -4 }, { -14, 10, -4 }, { 23, 10, -4 }, { -41, 10, -4 }, { -18, 10, -4 }, { -6, 10, -4 }, { 27, 10, -4 }, { 4, 10, -3 }, { 79, 10, -4 }, { 0, 10, 0 }, { -9069, 10, -4 }, { 894, 10, -3 }, { -56, 10, -4 }, { -36, 10, -4 }, { 3, 10, -3 }, { -6, 10, -4 }, { -16, 10, -4 }, { 44, 10, -4 }, { 23, 10, -4 }, { -8785, 10, -4 }, { 8957, 10, -4 }, { 96, 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 "0076B2BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 391981, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10299344 5 18114183025968450282", "10411042 1 18194402424053825003", "11315181 36 18334579053392388585", "11524674 6 17203608207106624590", "12091667 2 18041000630928613761", "12107183 9 17830728751859560249", "12166972 35 18408888472792844112", "12236239 1 18333452049763242988", "13288520 33 18410011057279482343", "13533116 47 13758085048238236718", "13685833 64 18341895199811339282", "13885169 127 18410855430696549384", "14123256 10 8862942779647924198", "14251752 14 18409167701706705260", "14251764 18 18407760357125176548", "14251764 46 18410855455838482262", "15183329 4 17603864503471678298", "15716309 27 18202281424860607398", "15778101 99 18339925914209257521", "17093844 174 18410570678084948137", "17844677 252 18411987991618061969", "18006028 8 18131913758962542240", "19489759 90 18410856564457054953", "21150785 3 14851605500824931810", "21267235 1 18335143124242447555", "21315763 28 18410011052958277668", "21709351 56 18335696165463808725", "22224240 67 13039183702659520196", "23035841 295 18334012796113604898", "23081809 10 17967537874305719092", "23402539 116 18413103965823510405", "23522609 53 17897189982184507820", "23536379 177 18408886230956292736", "23559900 14 18267017439245871569", "3004659 81 18259703415679695496", "33532 11 18409446948218420594", "4073 2 18041002903430777786", "4214541 1 18410856560288973829", "444735 82 18339922736493108552", "4463277 17 18409448086078396124", "559249 180 18411417310649414470", "59755656 520 17530962514141654419", "6138700 20 18408604751600523994", "6327066 14 17898844653206798093", "67123 10 18409730669762908406", "8209 1 18335139791716993430" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36531, 10, -2 }, { 218, 10, -1 }, { 18, 10, -1 }, { 59, 10, -2 }, { 3412, 10, -2 }, { 49, 10, -2 }, { 0, 10, 0 }, { -566, 10, -2 }, { 6, 10, -2 }, { -28, 10, -1 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 736892, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2124, 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, 117, 28, 153, 98, 61, 37, 45, 102, 101, 105, 14, 154, 110, 69, 109, 159, 95, 54, 122, 106, 127, 17, 78, 130, 51, 118, 160, 108, 152, 142, 162, 34, 147, 35, 112, 66, 148, 59, 16, 47, 150, 131, 13, 49, 39, 85, 82, 163, 48, 38, 128, 42, 143, 145, 136, 135, 114, 73, 55, 103, 161, 100, 115, 21, 9, 81, 157, 72, 123, 137, 18, 94, 144, 141, 53, 57, 151, 87, 124, 76, 68, 15, 119, 132, 75, 62, 70, 164, 134, 74, 29, 19, 63, 99, 11, 156, 50, 7, 31, 32, 84, 80, 40, 107, 77, 138, 146, 67, 22, 90, 41, 58, 155, 46, 36, 133, 27, 88, 52, 113, 89, 6, 125, 126, 56, 60, 44, 158, 92, 71, 24, 139, 79, 64, 97, 104, 33, 121, 120, 149, 93, 86, 23, 116, 129, 4, 25, 65, 30, 83, 140, 12, 43, 91, 20, 10, 8, 5, 2, 26, 111, 96, 3 } } } } }, 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 -0.15", "11 0.49", "12 -0.15", "13 0.16", "14 0.71", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.29", "19 0.14", "2 -0.43", "20 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.57", "5 -0.55", "6 -0.62", "7 0.12", "8 0.34", "9 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "6", "1 19 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }