PC-Compounds ::= { { id { id cid 68943 }, 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, 42, 43 }, element { o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 8, 37, 5, 6, 7, 4, 5, 23, 24, 6, 25, 26, 27, 28, 29, 30, 9, 31, 32, 10, 11, 12, 12, 13, 15, 14, 16, 17, 33, 18, 34, 19, 35, 20, 36, 21, 38, 22, 39, 21, 40, 22, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, 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, 42, 43 }, conformers { { x { { 17352, 10, -4 }, { -36716, 10, -4 }, { -56599, 10, -4 }, { -45467, 10, -4 }, { -51207, 10, -4 }, { -34291, 10, -4 }, { -29421, 10, -4 }, { 11552, 10, -4 }, { -14964, 10, -4 }, { 16, 10, -1 }, { 16327, 10, -4 }, { -3111, 10, -4 }, { 10672, 10, -4 }, { 7705, 10, -4 }, { 25116, 10, -4 }, { 29006, 10, -4 }, { 14711, 10, -4 }, { 12038, 10, -4 }, { 29153, 10, -4 }, { 33339, 10, -4 }, { 23951, 10, -4 }, { 24855, 10, -4 }, { -6588, 10, -3 }, { -58684, 10, -4 }, { -42117, 10, -4 }, { -48845, 10, -4 }, { -54522, 10, -4 }, { -5469, 10, -3 }, { -2451, 10, -3 }, { -35188, 10, -4 }, { -32366, 10, -4 }, { -31786, 10, -4 }, { 3401, 10, -4 }, { -2267, 10, -4 }, { 29432, 10, -4 }, { 35806, 10, -4 }, { 15731, 10, -4 }, { 10643, 10, -4 }, { 5449, 10, -4 }, { 36358, 10, -4 }, { 43332, 10, -4 }, { 27093, 10, -4 }, { 28236, 10, -4 } }, y { { -138, 10, -4 }, { -2994, 10, -4 }, { -2733, 10, -4 }, { 3422, 10, -4 }, { -2879, 10, -4 }, { 6537, 10, -4 }, { 4, 10, -2 }, { -193, 10, -4 }, { 179, 10, -4 }, { 12423, 10, -4 }, { -12758, 10, -4 }, { -12, 10, -4 }, { 14848, 10, -4 }, { -18792, 10, -4 }, { 20757, 10, -4 }, { -174, 10, -2 }, { 26316, 10, -4 }, { -30198, 10, -4 }, { 32225, 10, -4 }, { -28807, 10, -4 }, { 35003, 10, -4 }, { -35205, 10, -4 }, { 3027, 10, -4 }, { -12917, 10, -4 }, { -3791, 10, -4 }, { 12428, 10, -4 }, { 6143, 10, -4 }, { -11654, 10, -4 }, { 5241, 10, -4 }, { 16931, 10, -4 }, { 10252, 10, -4 }, { -6909, 10, -4 }, { 8301, 10, -4 }, { -15103, 10, -4 }, { 18923, 10, -4 }, { -12491, 10, -4 }, { -8798, 10, -4 }, { 28494, 10, -4 }, { -35163, 10, -4 }, { 38988, 10, -4 }, { -32688, 10, -4 }, { 43933, 10, -4 }, { -44077, 10, -4 } }, z { { 22777, 10, -4 }, { 4178, 10, -4 }, { -8068, 10, -4 }, { -16491, 10, -4 }, { 6161, 10, -4 }, { -6649, 10, -4 }, { 16305, 10, -4 }, { 9624, 10, -4 }, { 13926, 10, -4 }, { 2101, 10, -4 }, { 2184, 10, -4 }, { 11952, 10, -4 }, { -10327, 10, -4 }, { -6636, 10, -4 }, { 8117, 10, -4 }, { 4679, 10, -4 }, { -17164, 10, -4 }, { -13393, 10, -4 }, { 128, 10, -3 }, { -208, 10, -3 }, { -11361, 10, -4 }, { -11116, 10, -4 }, { -8782, 10, -4 }, { -11551, 10, -4 }, { -24039, 10, -4 }, { -21717, 10, -4 }, { 11461, 10, -4 }, { 11699, 10, -4 }, { -11393, 10, -4 }, { -3229, 10, -4 }, { 2014, 10, -3 }, { 24133, 10, -4 }, { -15006, 10, -4 }, { -8768, 10, -4 }, { 17894, 10, -4 }, { 11565, 10, -4 }, { 26909, 10, -4 }, { -26996, 10, -4 }, { -20458, 10, -4 }, { 5787, 10, -4 }, { -334, 10, -4 }, { -16683, 10, -4 }, { -16389, 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 "00010D4F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 571354, 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 { "10764073 3 16518178117613025864", "10930396 42 18117534294819559562", "11477941 20 17401813672939004214", "12422481 6 18046874248178260576", "12788726 201 17180816155727761322", "13134695 92 18261962838506358774", "13149001 5 17970375696041541506", "133893 2 18194148306868439656", "13681431 1 18265353723839743328", "13899415 180 18120645842798373247", "13911987 19 18051142689593268369", "14181834 199 18271535216755139786", "14863182 85 17346315977396732878", "15806764 133 17822869580462836105", "15842332 3 17631193925815809401", "17357779 13 18122617262909719031", "17492 54 18263667142202468078", "17539 30 17544481847423962718", "1813 80 17984998002479320246", "20645477 70 18410573989947806139", "21304303 282 17406815758901591596", "21524375 3 17756718789979496176", "21756936 100 16665999995736449596", "21860390 5 17968088754910629941", "23419403 2 17968079894909809660", "23559900 14 18411698781716364499", "25222932 49 16268794715868372047", "26353 1 17975715903942590348", "3057174 1 18124334940901580620", "3060560 45 18411141376713135756", "376196 1 17825385442934179065", "404807 78 17616521201153471207", "44802255 64 17031671136506372004", "46194498 28 18334572430684473063", "5081480 168 18042990691399127341", "5262128 65 18262242114618225321", "5281201 14 18261393317659123941", "53917941 68 17765994287557485312", "6049 1 17459495341078819105", "81228 2 17326080363930676290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4419, 10, -1 }, { 863, 10, -2 }, { 417, 10, -2 }, { 176, 10, -2 }, { 1738, 10, -2 }, { 2, 10, -2 }, { -18, 10, -2 }, { -61, 10, -2 }, { 147, 10, -2 }, { -768, 10, -2 }, { 225, 10, -2 }, { 35, 10, -2 }, { 24, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 949578, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2427, 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 "2012.02.08" }, value ivec { 1, 9, 11, 12, 13, 10, 8, 3, 4, 6, 5, 7, 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 { "31", "1 -0.68", "10 -0.14", "11 -0.14", "12 -0.2", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.27", "6 0.27", "7 0.47", "8 0.77", "9 -0.2" } }, { 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 { 4, 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 1 acceptor", "1 1 donor", "1 2 cation", "5 2 3 4 5 6 rings", "6 10 13 15 17 19 21 rings", "6 11 14 16 18 20 22 rings" } } }, count { heavy-atom 22, 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 } } }