PC-Compounds ::= { { id { id cid 65448934 }, 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, cl, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 15, 19, 12, 5, 6, 20, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 38, 15, 16, 17, 18, 39, 19, 40, 19, 41 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 { { -13441, 10, -4 }, { -64853, 10, -4 }, { -10923, 10, -4 }, { 28124, 10, -4 }, { 36279, 10, -4 }, { 13197, 10, -4 }, { 51234, 10, -4 }, { 5019, 10, -4 }, { 59423, 10, -4 }, { -9997, 10, -4 }, { 74391, 10, -4 }, { -15738, 10, -4 }, { 8259, 10, -3 }, { -27743, 10, -4 }, { -27608, 10, -4 }, { -39352, 10, -4 }, { -39082, 10, -4 }, { -50827, 10, -4 }, { -50693, 10, -4 }, { 31607, 10, -4 }, { 29748, 10, -4 }, { 34493, 10, -4 }, { 32936, 10, -4 }, { 1154, 10, -3 }, { 9951, 10, -4 }, { 53063, 10, -4 }, { 54516, 10, -4 }, { 6894, 10, -4 }, { 8322, 10, -4 }, { 56291, 10, -4 }, { 57434, 10, -4 }, { -11907, 10, -4 }, { -15347, 10, -4 }, { 77532, 10, -4 }, { 76478, 10, -4 }, { 79913, 10, -4 }, { 93259, 10, -4 }, { 80982, 10, -4 }, { -39639, 10, -4 }, { -38997, 10, -4 }, { -59805, 10, -4 } }, y { { 18729, 10, -4 }, { 19864, 10, -4 }, { -11384, 10, -4 }, { -13412, 10, -4 }, { -472, 10, -4 }, { -1061, 10, -3 }, { -3304, 10, -4 }, { -23552, 10, -4 }, { 9605, 10, -4 }, { -21035, 10, -4 }, { 6741, 10, -4 }, { -11989, 10, -4 }, { 19518, 10, -4 }, { -3757, 10, -4 }, { 10161, 10, -4 }, { -10367, 10, -4 }, { 17468, 10, -4 }, { -3062, 10, -4 }, { 10857, 10, -4 }, { -20081, 10, -4 }, { -18623, 10, -4 }, { 4849, 10, -4 }, { 6108, 10, -4 }, { -562, 10, -3 }, { -3668, 10, -4 }, { -8456, 10, -4 }, { -10039, 10, -4 }, { -28664, 10, -4 }, { -30318, 10, -4 }, { 1628, 10, -3 }, { 14838, 10, -4 }, { -1651, 10, -3 }, { -30586, 10, -4 }, { -58, 10, -4 }, { 1729, 10, -4 }, { 26429, 10, -4 }, { 17239, 10, -4 }, { 24595, 10, -4 }, { -21208, 10, -4 }, { 28324, 10, -4 }, { -8348, 10, -4 } }, z { { 8388, 10, -4 }, { -744, 10, -3 }, { 17041, 10, -4 }, { -2182, 10, -4 }, { -2357, 10, -4 }, { -4031, 10, -4 }, { -839, 10, -4 }, { -3514, 10, -4 }, { -1348, 10, -4 }, { -5058, 10, -4 }, { -163, 10, -4 }, { 5753, 10, -4 }, { -999, 10, -4 }, { 2546, 10, -4 }, { 347, 10, -3 }, { -1467, 10, -4 }, { 381, 10, -4 }, { -4553, 10, -4 }, { -3629, 10, -4 }, { -10162, 10, -4 }, { 7332, 10, -4 }, { -11781, 10, -4 }, { 5755, 10, -4 }, { -13656, 10, -4 }, { 3787, 10, -4 }, { 8668, 10, -4 }, { -8851, 10, -4 }, { 601, 10, -3 }, { -11485, 10, -4 }, { 6772, 10, -4 }, { -10781, 10, -4 }, { -14858, 10, -4 }, { -4623, 10, -4 }, { -8167, 10, -4 }, { 936, 10, -3 }, { 7057, 10, -4 }, { -116, 10, -4 }, { -10563, 10, -4 }, { -2191, 10, -4 }, { 1094, 10, -4 }, { -7655, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E6ABE600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 251014, 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 { 15223, 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 10087641524755957968", "10411042 1 17762900266274945975", "10730089 173 18343865532932241406", "12596602 18 17821727243510488970", "12633257 1 16153717543603140038", "12838862 33 18339625794447276924", "13288520 33 9727636102768239047", "13402501 40 18343300379661149568", "13551218 46 8430306944451006481", "13668630 136 9871479720969180724", "13673619 4 9871745797676050734", "13911987 19 17561365075722103647", "14123256 34 10159693607839376380", "14251764 30 10807924973013901637", "14350574 20 10447929469250062694", "14556957 393 15769509724037510432", "14729087 3 18411697712680632708", "14931854 50 17989209209713503376", "1768 4 18412554197779062953", "17780758 139 12107781912958566030", "1813 80 12966832508472767875", "19784866 240 10231750110934791143", "20281389 69 18409448112006124152", "21150785 3 12607407715910158746", "21298829 104 18338239267155844957", "21403212 168 11602809174243710239", "22288116 15 17488733601128605919", "23035841 295 9295294937124947566", "23559900 14 18271517684630735361", "270888 7 18408602526501184788", "2838139 119 18410008862256061548", "351380 180 18410856542676399606", "351380 3 10303813168513523940", "5283384 27 18040988510831786781", "543368 44 18340769244122987565", "59682541 35 18260842514136908587", "6327066 14 18412542111339814462", "67856867 119 18192708947406358371", "9981440 41 18260838089493172171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38888, 10, -2 }, { 1956, 10, -2 }, { 248, 10, -2 }, { 88, 10, -2 }, { 3588, 10, -2 }, { 7, 10, -2 }, { -19, 10, -2 }, { -1568, 10, -2 }, { 355, 10, -2 }, { -65, 10, -2 }, { 13, 10, -2 }, { -5, 10, -1 }, { 4, 10, -2 }, { 42, 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 { 753394, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2369, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 68, 48, 25, 32, 67, 58, 52, 29, 65, 2, 38, 3, 20, 62, 37, 72, 17, 4, 45, 16, 63, 36, 69, 21, 23, 12, 66, 13, 46, 5, 60, 51, 14, 71, 30, 24, 9, 64, 42, 44, 70, 33, 28, 53, 40, 39, 55, 6, 35, 19, 61, 8, 22, 15, 41, 11, 7, 54, 10, 18, 49, 56, 34, 59, 47, 50, 27, 26, 43, 57, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.18", "10 0.06", "12 0.42", "14 0.09", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "3 -0.57", "39 0.15", "40 0.15", "41 0.15" } }, { 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 { 9, 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 { "3", "1 13 hydrophobe", "1 3 acceptor", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 } } }