PC-Compounds ::= { { id { id cid 456199 }, 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 }, element { f, f, f, o, o, o, o, o, n, n, n, 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 }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 25, 25, 25, 12, 17, 14, 15, 24, 25, 11, 11, 13, 15, 16, 15, 18, 18, 13, 14, 26, 27, 28, 29, 30, 18, 31, 19, 32, 33, 20, 21, 22, 34, 23, 35, 24, 36, 24, 37 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 13, bottom 14, below 26, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -80045, 10, -4 }, { -64666, 10, -4 }, { -74465, 10, -4 }, { 1312, 10, -4 }, { 36122, 10, -4 }, { -59898, 10, -4 }, { 71947, 10, -4 }, { 80202, 10, -4 }, { 35931, 10, -4 }, { 55443, 10, -4 }, { 70314, 10, -4 }, { 15046, 10, -4 }, { 21565, 10, -4 }, { 221, 10, -2 }, { 42387, 10, -4 }, { 4532, 10, -3 }, { -5679, 10, -4 }, { 57332, 10, -4 }, { -20099, 10, -4 }, { -24282, 10, -4 }, { -29141, 10, -4 }, { -37687, 10, -4 }, { -42546, 10, -4 }, { -46819, 10, -4 }, { -69694, 10, -4 }, { 1607, 10, -3 }, { 19266, 10, -4 }, { 18477, 10, -4 }, { 20717, 10, -4 }, { 17667, 10, -4 }, { 42772, 10, -4 }, { -4828, 10, -4 }, { -1758, 10, -4 }, { -17253, 10, -4 }, { -25912, 10, -4 }, { -40958, 10, -4 }, { -49538, 10, -4 } }, y { { -984, 10, -3 }, { -12545, 10, -4 }, { 7086, 10, -4 }, { 9546, 10, -4 }, { 21523, 10, -4 }, { -244, 10, -4 }, { -229, 10, -2 }, { -2648, 10, -4 }, { -2172, 10, -4 }, { 8309, 10, -4 }, { -10455, 10, -4 }, { 997, 10, -3 }, { -359, 10, -3 }, { 20693, 10, -4 }, { 9805, 10, -4 }, { -1194, 10, -3 }, { -205, 10, -4 }, { -5228, 10, -4 }, { -219, 10, -4 }, { -8523, 10, -4 }, { 8082, 10, -4 }, { -8526, 10, -4 }, { 8076, 10, -4 }, { -226, 10, -4 }, { -3827, 10, -4 }, { 1262, 10, -3 }, { -10758, 10, -4 }, { -7892, 10, -4 }, { 18894, 10, -4 }, { 30509, 10, -4 }, { -2238, 10, -3 }, { 1997, 10, -4 }, { -10296, 10, -4 }, { -15009, 10, -4 }, { 14616, 10, -4 }, { -15015, 10, -4 }, { 14643, 10, -4 } }, z { { -5387, 10, -4 }, { 9902, 10, -4 }, { 7257, 10, -4 }, { -76, 10, -3 }, { -2713, 10, -4 }, { -878, 10, -3 }, { 2376, 10, -4 }, { 17, 10, -3 }, { -91, 10, -4 }, { -1174, 10, -4 }, { 1005, 10, -4 }, { 2784, 10, -4 }, { 246, 10, -4 }, { -5542, 10, -4 }, { -1562, 10, -4 }, { 1113, 10, -4 }, { 682, 10, -3 }, { 402, 10, -4 }, { 2674, 10, -4 }, { -7661, 10, -4 }, { 9203, 10, -4 }, { -11518, 10, -4 }, { 5346, 10, -4 }, { -5015, 10, -4 }, { 905, 10, -4 }, { 13399, 10, -4 }, { 8202, 10, -4 }, { -9351, 10, -4 }, { -16286, 10, -4 }, { -3509, 10, -4 }, { 233, 10, -3 }, { 17537, 10, -4 }, { 5182, 10, -4 }, { -12817, 10, -4 }, { 17261, 10, -4 }, { -19597, 10, -4 }, { 10448, 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 "0006F60700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 647286, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45886, 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 { "10 15 13110956527380685270", "100830 39 18337953364701075469", "10299344 5 18343584044596050599", "10670039 82 15574987338938070421", "11315181 36 17346599690219547219", "11524674 6 15626221343035762141", "11638347 137 15195572282331873502", "12166972 35 18411701010535794361", "12236239 1 18343022207614171857", "12516196 113 18201997721080875792", "13073987 5 15195018097752646435", "13533116 47 18343581850047006608", "13668630 136 18260548917855516490", "13685833 64 18335139786926140944", "13885169 127 18334857182679389305", "14170010 4 18335137626916787368", "14251752 14 18202565069054499225", "14251764 18 18272653454366544768", "14251764 46 17989207040232376535", "14933364 13 18113899373179654621", "15183329 4 18260259729133054473", "15419008 47 17167856469906530445", "15690457 1 18201715158691533551", "16120349 18 18337951294705823068", "17093844 174 14405187266737430947", "19489759 90 16845574201409458641", "20612939 158 18260271880134099004", "21095086 128 18334011723084190699", "21150785 3 15791733001180607670", "21267235 1 18409451379579690988", "21315763 28 18412262848535089373", "21792934 111 17846491531197632849", "21792961 116 16008749070422388584", "221357 26 18040429992899797996", "22224240 67 12031782561429897916", "22956985 138 17342957940822639558", "2297311 6 16081085974673088469", "23035841 295 17917711305579663095", "23522609 53 17843710943664104897", "23536379 177 18412263948073097449", "23559900 14 17916010438353627625", "23569943 247 17972315119074378402", "28498 318 18408319960639665351", "29717793 49 18131637794075464108", "3004659 81 18407755945840472088", "328311 84 18113339721576331411", "335352 9 18334861623976085038", "34797466 226 15213306318003048990", "3545911 37 16877941646383140649", "4073 2 18041283291284883842", "5104073 3 16916221238457505227", "5283156 175 18202002114119990131", "559249 180 18272368642448074061", "5758199 1 9655570816986988692", "59682541 35 12319444511207158982", "59755656 215 16950561077877844291", "59755656 520 17822288020369090459", "6438161 24 17676196954347947938" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44838, 10, -2 }, { 2341, 10, -2 }, { 159, 10, -2 }, { 85, 10, -2 }, { 356, 10, -2 }, { 21, 10, -2 }, { 2, 10, -2 }, { -862, 10, -2 }, { -67, 10, -2 }, { -211, 10, -2 }, { 8, 10, -2 }, { 96, 10, -2 }, { -3, 10, -2 }, { -9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 970497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2475, 10, -1 } } } } }, 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 { 1, 12, 22, 9, 17, 5, 14, 19, 7, 23, 15, 3, 21, 13, 8, 2, 18, 16, 10, 6, 20, 11, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.34", "10 -0.57", "11 0.96", "12 0.28", "13 0.26", "14 0.28", "15 0.25", "16 -0.3", "17 0.42", "18 0.31", "19 -0.14", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 1.3", "3 -0.34", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.56", "5 -0.34", "6 -0.36", "7 -0.52", "8 -0.52", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "3 9 10 15 cation", "5 9 10 15 16 18 rings", "6 19 20 21 22 23 24 rings", "6 5 9 12 13 14 15 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }