PC-Compounds ::= { { id { id cid 16188433 }, 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 }, element { o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22 }, aid2 { 10, 19, 20, 21, 22, 5, 6, 9, 23, 7, 24, 25, 8, 26, 27, 10, 11, 10, 12, 28, 29, 30, 13, 31, 14, 32, 15, 16, 17, 18, 19, 33, 20, 34, 21, 35, 22, 36, 37, 38, 39, 40 }, order { double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 10, right 11, rtop 13, rbottom 31, parity same, type planar }, planar { left 8, ltop 6, lbottom 10, right 12, rtop 32, rbottom 14, 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, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 11839, 10, -4 }, { -57609, 10, -4 }, { 50597, 10, -4 }, { -7032, 10, -4 }, { -15339, 10, -4 }, { 6827, 10, -4 }, { -8657, 10, -4 }, { 13908, 10, -4 }, { -14029, 10, -4 }, { 6226, 10, -4 }, { -15625, 10, -4 }, { 27138, 10, -4 }, { -29899, 10, -4 }, { 35115, 10, -4 }, { -35425, 10, -4 }, { -38211, 10, -4 }, { 40812, 10, -4 }, { 37149, 10, -4 }, { -49212, 10, -4 }, { -51875, 10, -4 }, { 48399, 10, -4 }, { 44902, 10, -4 }, { -5929, 10, -4 }, { -25207, 10, -4 }, { -169, 10, -2 }, { 5909, 10, -4 }, { 12765, 10, -4 }, { -15436, 10, -4 }, { -8159, 10, -4 }, { -23876, 10, -4 }, { -10315, 10, -4 }, { 3287, 10, -3 }, { -29265, 10, -4 }, { -34324, 10, -4 }, { 39452, 10, -4 }, { 32867, 10, -4 }, { -54018, 10, -4 }, { -58788, 10, -4 }, { 53056, 10, -4 }, { 46788, 10, -4 } }, y { { 852, 10, -3 }, { 13012, 10, -4 }, { 21604, 10, -4 }, { -26819, 10, -4 }, { -16529, 10, -4 }, { -27931, 10, -4 }, { -3094, 10, -4 }, { -14702, 10, -4 }, { -40405, 10, -4 }, { -2091, 10, -4 }, { 8346, 10, -4 }, { -13654, 10, -4 }, { 993, 10, -3 }, { -1667, 10, -4 }, { 16437, 10, -4 }, { 4963, 10, -4 }, { 3056, 10, -4 }, { 5232, 10, -4 }, { 17707, 10, -4 }, { 6744, 10, -4 }, { 14632, 10, -4 }, { 16709, 10, -4 }, { -23486, 10, -4 }, { -16027, 10, -4 }, { -19969, 10, -4 }, { -31668, 10, -4 }, { -35319, 10, -4 }, { -44265, 10, -4 }, { -47739, 10, -4 }, { -39657, 10, -4 }, { 17858, 10, -4 }, { -22741, 10, -4 }, { 2044, 10, -3 }, { -101, 10, -4 }, { -205, 10, -3 }, { 186, 10, -3 }, { 22697, 10, -4 }, { 3072, 10, -4 }, { 18732, 10, -4 }, { 22455, 10, -4 } }, z { { -6199, 10, -4 }, { 118, 10, -3 }, { 1083, 10, -4 }, { 551, 10, -3 }, { -2208, 10, -4 }, { -902, 10, -4 }, { -2599, 10, -4 }, { -126, 10, -3 }, { 5632, 10, -4 }, { -3612, 10, -4 }, { -1849, 10, -4 }, { 694, 10, -4 }, { -819, 10, -4 }, { 827, 10, -4 }, { 10158, 10, -4 }, { -10797, 10, -4 }, { -10945, 10, -4 }, { 12727, 10, -4 }, { 10679, 10, -4 }, { -9336, 10, -4 }, { -10289, 10, -4 }, { 12323, 10, -4 }, { 15924, 10, -4 }, { 2532, 10, -4 }, { -12518, 10, -4 }, { -11185, 10, -4 }, { 463, 10, -3 }, { -4522, 10, -4 }, { 11259, 10, -4 }, { 10365, 10, -4 }, { -1763, 10, -4 }, { 2471, 10, -4 }, { 18146, 10, -4 }, { -19574, 10, -4 }, { -20425, 10, -4 }, { 22112, 10, -4 }, { 19029, 10, -4 }, { -16849, 10, -4 }, { -19191, 10, -4 }, { 21331, 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 "00F7041100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 685005, 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 { 30448, 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 { "10090160 65 18335699395495382181", "10411042 1 17472984381088020002", "10493431 412 18408887351573550253", "10498660 4 18341334491588448312", "12236239 1 18059290960313829221", "12390115 104 18340501044061805995", "12633257 1 18261940943122292984", "12788726 201 17973435795815782834", "12892183 10 15936684883008189884", "13583140 156 16081355375921827445", "13631057 29 18271234041555019503", "13955234 65 18264772043223416354", "1420 369 8502657004239547620", "14528608 73 18131066026353853773", "14787075 74 18201995517530485817", "14790565 3 18339928112931897633", "14848178 96 18413387614117041200", "15778101 99 18337113488203944532", "15806764 133 17700714001831051960", "15885798 251 9223229654441561862", "1741750 31 18411698820297093378", "17834072 32 18409451427072257612", "18222031 100 8358252652973741349", "19784866 140 11815901154002492685", "204376 136 18335140869353046479", "20602899 9 15769777974229719574", "20739085 24 18044105557102352852", "21049683 118 18263903553564723035", "21796203 349 17400952707826428035", "22079108 93 18412825794061538161", "22182937 141 18340772653609225874", "22224240 67 18408891733421231353", "22950370 63 9583512144490328097", "23558518 356 17682682079338108924", "23559900 14 18341900706043757182", "23569917 315 18409163298997137443", "25147074 1 18337372903770011658", "3004659 81 11600005453562339744", "314173 85 9079113366927794965", "3178227 256 18118696408993836154", "335352 9 18410295779652733662", "34797466 226 15913319230389926193", "350125 39 18192149296503953564", "4340502 62 18409732837861744671", "474 4 18411418384438522801", "5104073 3 18334293166993850178", "56616090 163 18410583894284789398", "59755656 520 18408317792019193806", "6034566 193 18042983144761728340", "633830 44 18200314295331601799", "7808743 9 18335705013618937292", "8988823 20 13407088032047897734", "960060 61 10807923899456525056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43692, 10, -2 }, { 1178, 10, -2 }, { 329, 10, -2 }, { 112, 10, -2 }, { 244, 10, -2 }, { 378, 10, -2 }, { 8, 10, -2 }, { -1118, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 87, 10, -2 }, { -2, 10, -1 }, { -39, 10, -2 }, { -15, 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 { 948127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2348, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 5, 6, 4, 2 } } } } }, 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 -0.57", "10 0.54", "11 -0.18", "12 -0.18", "13 0.03", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.62", "20 0.16", "21 0.16", "22 0.16", "3 -0.62", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.15", "5 0.14", "6 0.14", "7 -0.12", "8 -0.12" } }, { 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 { 26, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "6 2 13 15 16 19 20 rings", "6 3 14 17 18 21 22 rings", "6 4 5 6 7 8 10 rings" } } }, count { heavy-atom 22, 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 1 } } }