PC-Compounds ::= { { id { id cid 53301936 }, 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, 44 }, element { br, s, s, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 25, 13, 18, 20, 10, 14, 19, 39, 19, 21, 18, 20, 38, 20, 21, 40, 11, 15, 16, 12, 28, 29, 13, 17, 14, 30, 31, 32, 33, 34, 35, 36, 37, 18, 19, 22, 23, 24, 25, 41, 26, 42, 27, 27, 43, 44 }, order { single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, 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, 42, 43, 44 }, conformers { { x { { 75443, 10, -4 }, { -21007, 10, -4 }, { 6312, 10, -4 }, { -59896, 10, -4 }, { -25864, 10, -4 }, { -5951, 10, -4 }, { 24062, 10, -4 }, { 915, 10, -4 }, { 23674, 10, -4 }, { -59464, 10, -4 }, { -47152, 10, -4 }, { -34977, 10, -4 }, { -36085, 10, -4 }, { -48934, 10, -4 }, { -59611, 10, -4 }, { -72267, 10, -4 }, { -21386, 10, -4 }, { -12732, 10, -4 }, { -16832, 10, -4 }, { 10008, 10, -4 }, { 29853, 10, -4 }, { 44701, 10, -4 }, { 5183, 10, -3 }, { 51519, 10, -4 }, { 65779, 10, -4 }, { 65467, 10, -4 }, { 72597, 10, -4 }, { -4898, 10, -3 }, { -4561, 10, -3 }, { -50135, 10, -4 }, { -4953, 10, -3 }, { -60682, 10, -4 }, { -50446, 10, -4 }, { -67896, 10, -4 }, { -72881, 10, -4 }, { -72769, 10, -4 }, { -81165, 10, -4 }, { 5278, 10, -4 }, { -22588, 10, -4 }, { 29685, 10, -4 }, { 4655, 10, -3 }, { 46428, 10, -4 }, { 70782, 10, -4 }, { 83462, 10, -4 } }, y { { -21362, 10, -4 }, { 18519, 10, -4 }, { 32356, 10, -4 }, { 10076, 10, -4 }, { -23445, 10, -4 }, { -23288, 10, -4 }, { -1003, 10, -3 }, { 5716, 10, -4 }, { 12928, 10, -4 }, { -4291, 10, -4 }, { -9956, 10, -4 }, { -1746, 10, -4 }, { 10949, 10, -4 }, { 17382, 10, -4 }, { -8426, 10, -4 }, { -9554, 10, -4 }, { -5273, 10, -4 }, { 4854, 10, -4 }, { -17783, 10, -4 }, { 16376, 10, -4 }, { 534, 10, -4 }, { 723, 10, -4 }, { -8739, 10, -4 }, { 10373, 10, -4 }, { -8552, 10, -4 }, { 1056, 10, -3 }, { 1096, 10, -4 }, { -9537, 10, -4 }, { -20452, 10, -4 }, { 17695, 10, -4 }, { 27637, 10, -4 }, { -19272, 10, -4 }, { -5494, 10, -4 }, { -3569, 10, -4 }, { -6314, 10, -4 }, { -20489, 10, -4 }, { -5535, 10, -4 }, { -3431, 10, -4 }, { -31946, 10, -4 }, { 20989, 10, -4 }, { -16247, 10, -4 }, { 17684, 10, -4 }, { 18014, 10, -4 }, { 137, 10, -3 } }, z { { 16803, 10, -4 }, { 6235, 10, -4 }, { -6613, 10, -4 }, { 224, 10, -3 }, { -17612, 10, -4 }, { -6651, 10, -4 }, { 1903, 10, -4 }, { -587, 10, -4 }, { -2782, 10, -4 }, { 369, 10, -3 }, { -3844, 10, -4 }, { -1124, 10, -4 }, { 4123, 10, -4 }, { 8023, 10, -4 }, { 18493, 10, -4 }, { -294, 10, -3 }, { -3541, 10, -4 }, { 2, 10, -3 }, { -9064, 10, -4 }, { -3056, 10, -4 }, { -442, 10, -4 }, { -494, 10, -4 }, { 687, 10, -3 }, { -7909, 10, -4 }, { 6818, 10, -4 }, { -7959, 10, -4 }, { -598, 10, -4 }, { -14664, 10, -4 }, { -1093, 10, -4 }, { 18901, 10, -4 }, { 4238, 10, -4 }, { 19579, 10, -4 }, { 2371, 10, -3 }, { 23774, 10, -4 }, { -13394, 10, -4 }, { -266, 10, -3 }, { 2044, 10, -4 }, { -1448, 10, -4 }, { -21251, 10, -4 }, { -4178, 10, -4 }, { 12704, 10, -4 }, { -14113, 10, -4 }, { -13804, 10, -4 }, { -762, 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 "032D52B000000001" }, { 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 { 905306, 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 { 66122, 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 18131066052671790224", "10299344 5 18407761430814194426", "10939801 23 18340487867978069028", "11315181 36 18409452497094257345", "11524674 6 16917348142927532375", "11578080 2 12030693993737365331", "11646440 116 17632304483608925049", "12166972 35 18341897428108972033", "12236239 1 18334014986394061920", "12516196 113 18409167718865917072", "12616971 3 18260824896096774174", "12838862 33 18270665515852962565", "13383668 362 17841419633880929801", "13533116 47 17967249768432104232", "13668630 136 17022623070146925530", "13685833 64 18260551134295907560", "13782708 43 15647349575017255784", "14068700 675 18202001057616824281", "14251764 18 18410576197075452356", "14866123 147 18270678787761453959", "15021287 119 18334298695160091549", "15183329 4 18343304777369530830", "15537594 2 18408037425180936002", "15849732 13 18409168822397874693", "16110190 28 18411983580791786860", "18681886 176 18342734152758211033", "21033648 29 16415467286486483570", "21267235 1 18410580599401333853", "21365058 113 16225772929748128532", "21781055 127 17058120815992954921", "21792934 111 18337659854808835112", "23522609 53 18191335756410509980", "23559900 14 17845083137752767288", "23622692 88 18271809050937623477", "3004659 81 18410581678387464036", "3178227 256 18336561490147745803", "335352 9 18342455976569402981", "3383291 50 18341614841057426467", "34797466 226 17131840902083149772", "350125 39 18413390943080900201", "397830 11 16271347751666308474", "4073 2 18117842325325404712", "4098825 35 16660914479172993468", "437815 12 15357699699462906743", "5080951 261 16773212064526465621", "5104073 3 17987518289161668242", "54039377 194 18188208698844937338", "559249 180 18410290294467682825", "59755656 520 17822007640065831803", "6138700 20 18408886226729832153", "7226269 152 17489874830042661785", "999808 66 17749119915228279715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53585, 10, -2 }, { 2148, 10, -2 }, { 254, 10, -2 }, { 118, 10, -2 }, { 1612, 10, -2 }, { 72, 10, -2 }, { 14, 10, -2 }, { -807, 10, -2 }, { 557, 10, -2 }, { 6, 10, -1 }, { -22, 10, -2 }, { -26, 10, -2 }, { -57, 10, -2 }, { -261, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1112089, 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 { 312, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 38, 64, 60, 12, 11, 67, 68, 62, 40, 13, 52, 63, 36, 61, 23, 43, 4, 30, 59, 48, 15, 8, 66, 42, 9, 16, 51, 6, 26, 41, 32, 10, 58, 53, 55, 54, 3, 72, 21, 7, 22, 28, 27, 56, 46, 5, 57, 49, 31, 70, 25, 47, 17, 20, 39, 2, 18, 44, 29, 19, 65, 34, 14, 69, 24, 50, 45, 33, 35, 71, 37 } } } } }, 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 { "32", "1 -0.11", "10 0.28", "11 0.18", "12 -0.18", "13 -0.14", "14 0.46", "17 -0.09", "18 0.1", "19 0.81", "2 -0.08", "20 0.5", "21 0.54", "22 0.09", "23 -0.15", "24 -0.15", "25 0.11", "26 -0.15", "27 -0.15", "3 -0.38", "38 0.37", "39 0.5", "4 -0.56", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.49" } }, { 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 { "13", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 10 15 16 hydrophobe", "3 5 6 19 anion", "5 2 12 13 17 18 rings", "6 22 23 24 25 26 27 rings", "6 4 10 11 12 13 14 rings" } } }, count { heavy-atom 27, 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 11 } } }