PC-Compounds ::= { { id { id cid 51359969 }, 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 }, element { f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 21, 13, 25, 20, 26, 20, 7, 10, 11, 9, 10, 8, 9, 12, 27, 28, 13, 14, 15, 29, 17, 18, 19, 16, 30, 16, 20, 31, 21, 32, 22, 33, 23, 34, 24, 24, 35, 25, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -9829, 10, -4 }, { -32888, 10, -4 }, { 55471, 10, -4 }, { 43513, 10, -4 }, { 9814, 10, -4 }, { -1133, 10, -4 }, { -3301, 10, -4 }, { -8264, 10, -4 }, { -9792, 10, -4 }, { 10638, 10, -4 }, { 20738, 10, -4 }, { -15535, 10, -4 }, { -24155, 10, -4 }, { 23482, 10, -4 }, { 32789, 10, -4 }, { 34117, 10, -4 }, { -9222, 10, -4 }, { -28517, 10, -4 }, { -30634, 10, -4 }, { 44292, 10, -4 }, { -15891, 10, -4 }, { -35186, 10, -4 }, { -44218, 10, -4 }, { -28873, 10, -4 }, { -45074, 10, -4 }, { 67659, 10, -4 }, { -29, 10, -3 }, { -1494, 10, -3 }, { 19145, 10, -4 }, { 24531, 10, -4 }, { 43816, 10, -4 }, { 903, 10, -4 }, { -33554, 10, -4 }, { -2624, 10, -3 }, { -4529, 10, -3 }, { -52368, 10, -4 }, { -34062, 10, -4 }, { -53186, 10, -4 }, { 75811, 10, -4 }, { 69621, 10, -4 }, { 67142, 10, -4 } }, y { { 39448, 10, -4 }, { -12564, 10, -4 }, { -2176, 10, -4 }, { 17472, 10, -4 }, { -7658, 10, -4 }, { -24501, 10, -4 }, { -654, 10, -3 }, { 4097, 10, -4 }, { -16976, 10, -4 }, { -18774, 10, -4 }, { 322, 10, -4 }, { 15422, 10, -4 }, { -19895, 10, -4 }, { -21969, 10, -4 }, { -2796, 10, -4 }, { -14325, 10, -4 }, { 22387, 10, -4 }, { 18836, 10, -4 }, { -30341, 10, -4 }, { 5536, 10, -4 }, { 32766, 10, -4 }, { 29213, 10, -4 }, { -29367, 10, -4 }, { 3618, 10, -3 }, { -18394, 10, -4 }, { 46, 10, -2 }, { 8561, 10, -4 }, { -438, 10, -4 }, { 8783, 10, -4 }, { -30514, 10, -4 }, { -16747, 10, -4 }, { 1997, 10, -3 }, { 13547, 10, -4 }, { -37794, 10, -4 }, { 31877, 10, -4 }, { -35848, 10, -4 }, { 44261, 10, -4 }, { -13664, 10, -4 }, { -267, 10, -3 }, { 12533, 10, -4 }, { 869, 10, -3 } }, z { { 19444, 10, -4 }, { -7805, 10, -4 }, { -3194, 10, -4 }, { -5835, 10, -4 }, { -1562, 10, -4 }, { 8281, 10, -4 }, { -5408, 10, -4 }, { -14371, 10, -4 }, { 758, 10, -4 }, { 6786, 10, -4 }, { -4901, 10, -4 }, { -7274, 10, -4 }, { -411, 10, -4 }, { 12091, 10, -4 }, { 165, 10, -4 }, { 8933, 10, -4 }, { 3031, 10, -4 }, { -1107, 10, -3 }, { 5766, 10, -4 }, { -3309, 10, -4 }, { 9543, 10, -4 }, { -4558, 10, -4 }, { 1916, 10, -4 }, { 5747, 10, -4 }, { -6336, 10, -4 }, { -6425, 10, -4 }, { -20413, 10, -4 }, { -21818, 10, -4 }, { -11462, 10, -4 }, { 18684, 10, -4 }, { 13148, 10, -4 }, { 6108, 10, -4 }, { -19114, 10, -4 }, { 12252, 10, -4 }, { -7518, 10, -4 }, { 4796, 10, -4 }, { 10817, 10, -4 }, { -11673, 10, -4 }, { -5981, 10, -4 }, { 851, 10, -4 }, { -16561, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB0E100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 50941, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35638, 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 { "10670039 82 18408042931650438102", "1100329 8 17975686195548750282", "11578080 2 16986625007887577231", "11582403 64 15072809442342228701", "11646440 116 18118132582914487691", "12107183 9 17829598475534471946", "12107698 1 18341333405193714556", "12390115 104 18335431132112211966", "12516196 113 18267583700904206671", "12788726 201 18408879654950419339", "12954195 1 18411428293471614782", "13540713 5 18114733825238345722", "13631057 29 18335416910858524326", "13899415 154 18193286418823133131", "14713325 29 18200886088575212406", "14787075 74 18191303990483124855", "14955137 171 18049736409783892259", "15131766 46 15839564098009759384", "17138139 8 17765104512573714357", "17980427 23 17559135352879018747", "18603816 31 12469458640108420448", "20510252 161 18335979843563666790", "21049683 271 17899981831322641487", "21236236 1 18408323285334801006", "21641784 216 18114192972289782564", "21756936 100 18199746960348673556", "23352939 185 18128543858279859235", "23557571 272 18341617022873776558", "23558518 356 18260841358052779050", "23559900 14 18116705399419562918", "23598288 3 18341599391848865023", "25147074 1 18040710321784833378", "283562 15 18334294296559887307", "350125 39 18334010605780439262", "352729 6 18195795272534966127", "392239 28 18338799017257955960", "469060 322 18040439922832407609", "474 4 17905605506221779104", "5048184 11 18264490572789384516", "5104073 3 18261379024277112330", "5171179 24 17914883460737242449", "532947 4 17619901095137004481", "59755656 520 18264775350595673380", "7808743 9 18338517422359790272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50022, 10, -2 }, { 1025, 10, -2 }, { 477, 10, -2 }, { 115, 10, -2 }, { 1552, 10, -2 }, { 27, 10, -1 }, { 18, 10, -2 }, { -65, 10, -2 }, { -214, 10, -2 }, { -698, 10, -2 }, { 197, 10, -2 }, { -19, 10, -2 }, { 53, 10, -2 }, { -108, 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 { 1113211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 269, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 26, 61, 32, 64, 60, 51, 17, 65, 10, 27, 38, 24, 1, 19, 67, 37, 41, 45, 55, 53, 50, 62, 56, 39, 13, 2, 12, 59, 18, 8, 66, 28, 58, 34, 42, 46, 49, 20, 31, 35, 16, 40, 63, 21, 54, 52, 43, 30, 47, 23, 9, 33, 15, 57, 25, 14, 36, 29, 7, 22, 48, 5, 4, 11, 6, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.19", "10 0.14", "11 -0.18", "12 -0.14", "13 0.14", "14 -0.11", "15 0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 0.71", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.01", "26 0.28", "29 0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 0.33", "6 -0.57", "7 -0.33", "8 0.32", "9 0.23" } }, { 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 2 acceptor", "1 4 acceptor", "3 5 6 10 cation", "5 2 13 19 23 25 rings", "5 5 6 7 9 10 rings", "6 12 17 18 21 22 24 rings", "6 5 10 11 14 15 16 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }