PC-Compounds ::= { { id { id cid 54729357 }, 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 }, element { s, f, f, f, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 12, 12, 13, 15, 16, 17, 17, 17, 18, 18, 18, 20, 21, 22 }, aid2 { 14, 15, 19, 19, 19, 20, 33, 21, 13, 14, 11, 21, 31, 11, 12, 14, 13, 17, 18, 23, 15, 16, 19, 16, 20, 24, 25, 26, 27, 28, 29, 30, 22, 22, 32 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, 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 }, conformers { { x { { -4085, 10, -4 }, { 15151, 10, -4 }, { -2749, 10, -4 }, { -276, 10, -3 }, { -34036, 10, -4 }, { -44772, 10, -4 }, { 20459, 10, -4 }, { -22507, 10, -4 }, { 1148, 10, -4 }, { 42908, 10, -4 }, { -13056, 10, -4 }, { 9745, 10, -4 }, { 28137, 10, -4 }, { 72, 10, -2 }, { -17292, 10, -4 }, { 23498, 10, -4 }, { 47698, 10, -4 }, { 47639, 10, -4 }, { 4909, 10, -4 }, { -30983, 10, -4 }, { -36111, 10, -4 }, { -40143, 10, -4 }, { 48082, 10, -4 }, { 30459, 10, -4 }, { 43446, 10, -4 }, { 5861, 10, -3 }, { 44734, 10, -4 }, { 43389, 10, -4 }, { 44632, 10, -4 }, { 58552, 10, -4 }, { -1931, 10, -3 }, { -50778, 10, -4 }, { -43727, 10, -4 } }, y { { 25415, 10, -4 }, { -3426, 10, -3 }, { -28379, 10, -4 }, { -28383, 10, -4 }, { 31704, 10, -4 }, { -14712, 10, -4 }, { 15132, 10, -4 }, { -8698, 10, -4 }, { 75, 10, -4 }, { 6342, 10, -4 }, { 149, 10, -3 }, { -11108, 10, -4 }, { 4031, 10, -4 }, { 1261, 10, -3 }, { 14626, 10, -4 }, { -9, 10, -1 }, { 13762, 10, -4 }, { 13797, 10, -4 }, { -25269, 10, -4 }, { 18314, 10, -4 }, { -598, 10, -3 }, { 8491, 10, -4 }, { -3349, 10, -4 }, { -17328, 10, -4 }, { 23844, 10, -4 }, { 14691, 10, -4 }, { 835, 10, -3 }, { 23881, 10, -4 }, { 8413, 10, -4 }, { 14724, 10, -4 }, { -1832, 10, -3 }, { 10625, 10, -4 }, { 32571, 10, -4 } }, z { { 38, 10, -4 }, { 7, 10, -4 }, { 10858, 10, -4 }, { -1083, 10, -3 }, { 5, 10, -4 }, { -4, 10, -3 }, { 22, 10, -4 }, { -1, 10, -3 }, { 14, 10, -4 }, { -3, 10, -3 }, { 8, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { 24, 10, -4 }, { 14, 10, -4 }, { -5, 10, -4 }, { 12576, 10, -4 }, { -12635, 10, -4 }, { 1, 10, -3 }, { 2, 10, -4 }, { -19, 10, -4 }, { -14, 10, -4 }, { -55, 10, -4 }, { -19, 10, -4 }, { 13166, 10, -4 }, { 12613, 10, -4 }, { 21629, 10, -4 }, { -13177, 10, -4 }, { -2169, 10, -3 }, { -12721, 10, -4 }, { -16, 10, -4 }, { -25, 10, -4 }, { -6, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03431A8D00000001" }, { 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 { 437334, 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 { 40741, 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 { "10319926 262 18054767720107158496", "10411042 1 17473826603227137958", "10616163 171 18410857629519318925", "10906281 52 18261691328223189409", "10967382 1 18410575046040034755", "1100329 8 18050283962009655065", "12236239 1 17821725070547362120", "12390115 104 18272103690121484728", "12403814 3 17458615770178265092", "12788726 201 17609505174342786354", "12839892 36 18337091390053628226", "13140716 1 17905040709490092170", "138480 1 17762336907802927682", "13862211 1 18338792445847105858", "14178342 30 18337950091276073993", "14223421 5 18193275187430627253", "14787075 74 17987229104745320480", "14790565 3 18337964483759351820", "15042514 8 18192993952819578754", "15196674 1 18410573959397504100", "15209289 33 18341612676150594769", "15442244 35 17907296546778835201", "15536298 74 18270400486400642534", "16752209 62 18410296951603701092", "16945 1 18338797952005423525", "19591789 44 18411981377478637260", "20028762 73 17913492625572825455", "20510252 161 18272652363381860360", "20645477 70 18123745358051310605", "20905425 154 18269275660051163695", "21267235 1 18338807809298252749", "21421861 104 17826795832789211745", "21501502 16 18266736879492359241", "21524375 3 18410291393984539938", "221490 88 18265905656938897483", "22182313 1 18196679434566103590", "22393880 68 18268997500831280388", "2334 1 18411136922241115053", "23366157 5 17898294905190968506", "23402539 116 18341603879962464940", "23559900 14 17981599377830957162", "2748010 2 18411144597358183654", "2871803 45 18411132541954800063", "3091708 16 9194095869260767498", "34934 24 18340481171849527133", "352729 6 18191879026532532566", "43471831 8 18408882910772662002", "4409770 3 14234289504158957101", "474229 33 18410009982952310258", "5104073 3 18338517430606606937", "5486654 2 18338239378956135839", "58051976 378 18411979165528457453", "59755656 215 18410291441450888935", "6138700 20 18194971738932670414", "633830 44 18130784534440166092", "7364860 26 18052816944990266050", "9709674 26 18124314900732149303", "9981440 41 18334574637654429618" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41308, 10, -2 }, { 825, 10, -2 }, { 344, 10, -2 }, { 82, 10, -2 }, { 257, 10, -2 }, { 185, 10, -2 }, { 0, 10, 0 }, { -389, 10, -2 }, { 1, 10, -2 }, { -104, 10, -2 }, { 0, 10, 0 }, { 74, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 90213, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2289, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, 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 { "23", "1 -0.08", "10 0.14", "11 0.06", "12 -0.14", "13 0.17", "14 0.3", "15 -0.01", "16 -0.15", "19 1.16", "2 -0.34", "20 0.12", "21 0.62", "22 -0.14", "24 0.15", "3 -0.34", "31 0.37", "32 0.15", "33 0.45", "4 -0.34", "5 -0.53", "6 -0.57", "7 -0.57", "8 -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 { 2, 10, 0 } }, { 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 { "8", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 10 17 18 hydrophobe", "5 1 9 11 14 15 rings", "6 7 9 12 13 14 16 rings", "6 8 11 15 20 21 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 44 } } }