PC-Compounds ::= { { id { id cid 49792335 }, 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 { cl, o, o, n, n, c, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26 }, aid2 { 23, 7, 11, 14, 14, 16, 33, 19, 26, 7, 8, 10, 9, 11, 12, 13, 14, 15, 27, 28, 18, 19, 15, 29, 30, 17, 31, 32, 20, 21, 22, 34, 35, 23, 36, 24, 37, 26, 38, 25, 25, 39, 40, 41 }, order { single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, 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 { { -42197, 10, -4 }, { 2664, 10, -4 }, { -23765, 10, -4 }, { -20428, 10, -4 }, { 56288, 10, -4 }, { 20413, 10, -4 }, { 6665, 10, -4 }, { 24929, 10, -4 }, { -1652, 10, -4 }, { 26416, 10, -4 }, { 13793, 10, -4 }, { 38078, 10, -4 }, { 4528, 10, -4 }, { -15947, 10, -4 }, { 18307, 10, -4 }, { -3432, 10, -3 }, { -411, 10, -2 }, { 45364, 10, -4 }, { 43938, 10, -4 }, { -38777, 10, -4 }, { -49698, 10, -4 }, { 58106, 10, -4 }, { -4505, 10, -3 }, { -55975, 10, -4 }, { -53649, 10, -4 }, { 63068, 10, -4 }, { 3711, 10, -3 }, { 12125, 10, -4 }, { -1357, 10, -4 }, { 22828, 10, -4 }, { -39456, 10, -4 }, { -34689, 10, -4 }, { -13666, 10, -4 }, { 41265, 10, -4 }, { 38828, 10, -4 }, { -32061, 10, -4 }, { -51587, 10, -4 }, { 63964, 10, -4 }, { -62667, 10, -4 }, { -58608, 10, -4 }, { 72954, 10, -4 } }, y { { 40667, 10, -4 }, { 2562, 10, -4 }, { -28389, 10, -4 }, { -10481, 10, -4 }, { 20357, 10, -4 }, { -10526, 10, -4 }, { -10158, 10, -4 }, { 2831, 10, -4 }, { -21318, 10, -4 }, { -2287, 10, -3 }, { 10349, 10, -4 }, { 8433, 10, -4 }, { -33487, 10, -4 }, { -20433, 10, -4 }, { -34276, 10, -4 }, { -8484, 10, -4 }, { 1141, 10, -4 }, { 7581, 10, -4 }, { 14865, 10, -4 }, { 14844, 10, -4 }, { -3647, 10, -4 }, { 13109, 10, -4 }, { 2376, 10, -3 }, { 5268, 10, -4 }, { 18971, 10, -4 }, { 19333, 10, -4 }, { -23675, 10, -4 }, { 2083, 10, -3 }, { -42613, 10, -4 }, { -43883, 10, -4 }, { -18167, 10, -4 }, { -461, 10, -3 }, { -4299, 10, -4 }, { 2676, 10, -4 }, { 15851, 10, -4 }, { 18547, 10, -4 }, { -14298, 10, -4 }, { 12571, 10, -4 }, { 154, 10, -3 }, { 258, 10, -2 }, { 23806, 10, -4 } }, z { { -453, 10, -4 }, { 4009, 10, -4 }, { -282, 10, -3 }, { 11528, 10, -4 }, { 1031, 10, -3 }, { -892, 10, -4 }, { 1197, 10, -4 }, { 777, 10, -4 }, { 473, 10, -4 }, { -3932, 10, -4 }, { 373, 10, -3 }, { -212, 10, -4 }, { -2561, 10, -4 }, { 2733, 10, -4 }, { -4728, 10, -4 }, { 14977, 10, -4 }, { 5592, 10, -4 }, { -12024, 10, -4 }, { 10572, 10, -4 }, { 6775, 10, -4 }, { -4294, 10, -4 }, { -12683, 10, -4 }, { -1927, 10, -4 }, { -12994, 10, -4 }, { -11813, 10, -4 }, { -1341, 10, -4 }, { -5633, 10, -4 }, { 5788, 10, -4 }, { -3249, 10, -4 }, { -7059, 10, -4 }, { 15016, 10, -4 }, { 25222, 10, -4 }, { 1591, 10, -3 }, { -20819, 10, -4 }, { 20108, 10, -4 }, { 1449, 10, -3 }, { -5339, 10, -4 }, { -21787, 10, -4 }, { -20693, 10, -4 }, { -18663, 10, -4 }, { -1338, 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 "02F7C54F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635076, 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 { 407, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "105312 117 18408885173946146502", "10928967 22 11599996635905142149", "11513181 2 18199469870527921501", "11796584 16 11239733932659418490", "12107183 9 18189038847071526482", "12107698 1 17532379862371337433", "12166972 35 12463577300792067778", "12422481 6 17458061560588630636", "12769317 202 18272929423279565520", "13540713 4 18263946396180673587", "14251764 38 18193553372736728385", "14251764 75 18055079753359948329", "14347329 18 18409448081129665488", "14466204 15 18410290354481356192", "14790565 3 18264497350564347396", "14848178 96 18264489490594386185", "14931854 50 18201430360169927677", "1601671 61 18260833726212165076", "17780758 139 10953453029747789087", "17980427 26 18115573843300325823", "18608769 82 18339083808756618403", "19053607 189 18337660911017823393", "193927 3 8862950471892335346", "21033648 144 18342465841756269267", "21033648 29 17313671422166444565", "21279426 13 18272101504536655342", "21859007 373 18409443662409910924", "22182313 1 18267329636181867314", "22393880 68 17989201594324816535", "23559900 14 18125718985154224571", "2838139 119 18411976949161698208", "3459 39 18271795865746480896", "4058900 60 18187374203256753578", "4371632 12 14329726881073132224", "445580 182 12613020670507928095", "5104073 3 18188496774531806691", "5372103 7 17315048040857959029", "53917941 68 18129373968358793558", "6086070 43 17917704756176445986", "7288768 16 18113336401772606331", "7495541 125 10087636001132681362", "7918774 8 8214152884221050496", "7970288 3 9511197239189031028", "9981440 41 18260550022247707171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51524, 10, -2 }, { 1472, 10, -2 }, { 417, 10, -2 }, { 113, 10, -2 }, { 207, 10, -2 }, { 82, 10, -2 }, { 1, 10, -2 }, { -1487, 10, -2 }, { 288, 10, -2 }, { -96, 10, -2 }, { 33, 10, -2 }, { -19, 10, -2 }, { -25, 10, -2 }, { 102, 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 { 1138228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 277, 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 { 1, 67, 105, 122, 30, 104, 61, 48, 22, 39, 73, 68, 56, 95, 109, 42, 62, 81, 111, 94, 46, 64, 21, 120, 75, 51, 119, 65, 69, 108, 100, 66, 26, 20, 25, 60, 80, 10, 36, 98, 84, 102, 121, 114, 5, 118, 103, 49, 113, 93, 86, 97, 74, 38, 28, 32, 106, 3, 117, 92, 85, 27, 99, 71, 34, 33, 116, 31, 2, 90, 57, 91, 82, 88, 107, 15, 52, 63, 72, 77, 40, 7, 41, 110, 37, 14, 19, 8, 6, 101, 17, 54, 87, 55, 115, 59, 78, 23, 11, 79, 16, 112, 58, 13, 96, 4, 70, 29, 76, 44, 83, 45, 47, 89, 43, 24, 35, 9, 12, 18, 50, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 -0.15", "11 -0.01", "12 0.05", "13 -0.15", "14 0.54", "15 -0.15", "16 0.44", "17 -0.14", "18 -0.15", "19 0.16", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 -0.15", "26 0.16", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "5 -0.62", "7 0.14", "8 -0.05", "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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 2 6 7 8 11 rings", "6 17 20 21 23 24 25 rings", "6 5 12 18 19 22 26 rings", "6 6 7 9 10 13 15 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 2 } } }