PC-Compounds ::= { { id { id cid 4338109 }, 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 { s, o, o, n, n, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 14, 14, 14, 15, 16, 16, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 15, 13, 18, 7, 13, 31, 9, 18, 34, 7, 8, 24, 25, 26, 27, 19, 28, 29, 11, 12, 12, 13, 16, 17, 30, 15, 18, 20, 21, 17, 32, 33, 35, 36, 37, 22, 38, 23, 39, 23, 40, 41 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, 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 { { 22801, 10, -4 }, { -32089, 10, -4 }, { 39004, 10, -4 }, { -37867, 10, -4 }, { 17617, 10, -4 }, { -61831, 10, -4 }, { -50971, 10, -4 }, { -63125, 10, -4 }, { 7171, 10, -4 }, { -16402, 10, -4 }, { 8249, 10, -4 }, { -5324, 10, -4 }, { -29159, 10, -4 }, { 37321, 10, -4 }, { 34415, 10, -4 }, { -15205, 10, -4 }, { -2989, 10, -4 }, { 31351, 10, -4 }, { -74415, 10, -4 }, { 46817, 10, -4 }, { 41012, 10, -4 }, { 53259, 10, -4 }, { 50358, 10, -4 }, { -71394, 10, -4 }, { -5968, 10, -3 }, { -53038, 10, -4 }, { -50757, 10, -4 }, { -65028, 10, -4 }, { -53777, 10, -4 }, { -6279, 10, -4 }, { -34925, 10, -4 }, { -23615, 10, -4 }, { -2427, 10, -4 }, { 14526, 10, -4 }, { -72665, 10, -4 }, { -75173, 10, -4 }, { -84017, 10, -4 }, { 49255, 10, -4 }, { 3895, 10, -3 }, { 60549, 10, -4 }, { 55377, 10, -4 } }, y { { -13119, 10, -4 }, { 21123, 10, -4 }, { 24589, 10, -4 }, { 231, 10, -4 }, { 16797, 10, -4 }, { 2012, 10, -4 }, { 3911, 10, -4 }, { -12541, 10, -4 }, { 7327, 10, -4 }, { 3894, 10, -4 }, { -6159, 10, -4 }, { 12295, 10, -4 }, { 9187, 10, -4 }, { 3139, 10, -4 }, { -9826, 10, -4 }, { -9558, 10, -4 }, { -14531, 10, -4 }, { 15329, 10, -4 }, { -14232, 10, -4 }, { 5147, 10, -4 }, { -20678, 10, -4 }, { -5709, 10, -4 }, { -18628, 10, -4 }, { 5403, 10, -4 }, { 835, 10, -3 }, { -2278, 10, -4 }, { 14375, 10, -4 }, { -1899, 10, -3 }, { -15943, 10, -4 }, { 22823, 10, -4 }, { -9308, 10, -4 }, { -16418, 10, -4 }, { -25001, 10, -4 }, { 26467, 10, -4 }, { -8138, 10, -4 }, { -24694, 10, -4 }, { -11283, 10, -4 }, { 15167, 10, -4 }, { -30878, 10, -4 }, { -4073, 10, -4 }, { -27112, 10, -4 } }, z { { -16819, 10, -4 }, { 223, 10, -3 }, { -8235, 10, -4 }, { 10464, 10, -4 }, { -6339, 10, -4 }, { 4787, 10, -4 }, { 15325, 10, -4 }, { 234, 10, -4 }, { -556, 10, -3 }, { -403, 10, -4 }, { -9242, 10, -4 }, { -1479, 10, -4 }, { 4149, 10, -4 }, { 429, 10, -4 }, { -3865, 10, -4 }, { -3652, 10, -4 }, { -8167, 10, -4 }, { -5462, 10, -4 }, { -9814, 10, -4 }, { 1058, 10, -3 }, { 2097, 10, -4 }, { 16494, 10, -4 }, { 12249, 10, -4 }, { 8949, 10, -4 }, { -3904, 10, -4 }, { 24121, 10, -4 }, { 18554, 10, -4 }, { 8892, 10, -4 }, { -4364, 10, -4 }, { 1143, 10, -4 }, { 12266, 10, -4 }, { -3308, 10, -4 }, { -11086, 10, -4 }, { -7074, 10, -4 }, { -18739, 10, -4 }, { -12938, 10, -4 }, { -5462, 10, -4 }, { 14038, 10, -4 }, { -1081, 10, -4 }, { 24374, 10, -4 }, { 16805, 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 "004231BD00000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 722865, 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 { 40609, 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 { "10498660 4 10735579316052076738", "106641 1 18342449362208932426", "11719270 70 18273495663700558223", "11724838 91 18273209824472305718", "11796584 16 16008754632035499323", "11858739 19 16370725928773459379", "12403259 118 18340770338749044857", "12403260 363 18409172091158357725", "12596602 18 17704071759543846835", "12633257 1 18335136505898460330", "12670543 26 11891335339880925467", "12730499 353 13110968634276386116", "12916748 109 15267068038412060691", "13533116 47 18259705605332184480", "13583140 156 17894901885031575447", "13862211 1 18410855469467267095", "13911852 28 17897439489445087162", "13914758 101 17894905197411540669", "14211702 104 18262809578851904659", "14251764 18 18412544331821964920", "14251764 75 14187854597928962418", "14366163 111 11743836950020289442", "14848160 23 17603871126474739963", "15183329 4 12179840607236004635", "15188451 53 18187639180873306915", "15210252 30 11167644487556259882", "16752209 62 12685087081881501580", "17349148 13 18411426094136882381", "17857418 61 18410293618851478363", "17959699 21 11599731644585073627", "1813 80 16878230766770832156", "18222031 100 15068627080134738948", "19377110 9 17418086629322693759", "20028762 73 18343021073453480799", "20567600 234 17632287999445354002", "20567600 75 17167858669314367727", "21344244 78 18411407415688817608", "21637258 2 16153706475904701186", "22061861 79 17385441033988328231", "22079108 93 16630521843309151383", "22149856 69 17274280404552884723", "2215653 11 12973890312197140995", "23081809 10 18410020948805826129", "23559900 14 15647350661733229789", "25147074 1 18270675501646515158", "2838139 119 14404885974365022410", "29717793 49 13912323473423921522", "3472631 163 15554152749407292432", "34797466 226 14836127693052505369", "4340502 62 16774080665474136855", "465052 167 18260555498130340858", "474113 269 17823960287060061131", "5104073 3 18338250301300959601", "6913067 236 18408886226935586735", "8509985 295 18343867718670045480", "8988823 20 18040716991172230924", "960060 61 10881408646675887602" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45548, 10, -2 }, { 1598, 10, -2 }, { 212, 10, -2 }, { 135, 10, -2 }, { 2363, 10, -2 }, { 25, 10, -2 }, { -19, 10, -2 }, { -509, 10, -2 }, { -487, 10, -2 }, { -118, 10, -2 }, { 4, 10, -1 }, { -83, 10, -2 }, { -24, 10, -2 }, { -155, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 964656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 254, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 9, 4, 17, 19, 26, 31, 23, 5, 30, 8, 22, 14, 24, 10, 21, 28, 7, 20, 25, 16, 2, 1, 15, 27, 11, 6, 18, 29, 3, 12, 13, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.2", "10 0.09", "11 0.1", "12 -0.15", "13 0.54", "14 0.09", "15 0.1", "16 -0.15", "17 -0.15", "18 0.54", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.57", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.37", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "5 -0.55", "7 0.3", "9 0.12" } }, { 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 { 54, 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 { "8", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 14 15 20 21 22 23 rings", "6 9 10 11 12 16 17 rings", "7 1 5 9 11 14 15 18 rings" } } }, count { heavy-atom 23, 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 4 } } }