PC-Compounds ::= { { id { id cid 54758532 }, 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 { o, o, o, n, 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, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15 }, aid2 { 5, 8, 16, 4, 33, 16, 32, 6, 7, 17, 9, 18, 19, 20, 21, 22, 11, 12, 23, 24, 25, 13, 14, 15, 13, 26, 14, 27, 30, 31, 16, 28, 29 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 17, parity any, 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 }, conformers { { x { { -28011, 10, -4 }, { 35625, 10, -4 }, { 51074, 10, -4 }, { 43301, 10, -4 }, { -3313, 10, -3 }, { -47375, 10, -4 }, { -32832, 10, -4 }, { -14492, 10, -4 }, { -48001, 10, -4 }, { 13059, 10, -4 }, { -6849, 10, -4 }, { -836, 10, -3 }, { 6926, 10, -4 }, { 5415, 10, -4 }, { 27785, 10, -4 }, { 35867, 10, -4 }, { -27125, 10, -4 }, { -53827, 10, -4 }, { -51467, 10, -4 }, { -37097, 10, -4 }, { -22568, 10, -4 }, { -38429, 10, -4 }, { -41625, 10, -4 }, { -58264, 10, -4 }, { -44807, 10, -4 }, { -11573, 10, -4 }, { -1418, 10, -3 }, { 30031, 10, -4 }, { 3135, 10, -3 }, { 12771, 10, -4 }, { 10074, 10, -4 }, { 44667, 10, -4 }, { 45066, 10, -4 } }, y { { 5697, 10, -4 }, { 6107, 10, -4 }, { -15847, 10, -4 }, { -10848, 10, -4 }, { -3887, 10, -4 }, { -7676, 10, -4 }, { 2102, 10, -4 }, { 5541, 10, -4 }, { -1333, 10, -3 }, { 5218, 10, -4 }, { 1686, 10, -3 }, { -594, 10, -3 }, { 16698, 10, -4 }, { -6102, 10, -4 }, { 5039, 10, -4 }, { 368, 10, -4 }, { -13071, 10, -4 }, { 1188, 10, -4 }, { -15019, 10, -4 }, { -4785, 10, -4 }, { 4425, 10, -4 }, { 11515, 10, -4 }, { -22175, 10, -4 }, { -16274, 10, -4 }, { -5949, 10, -4 }, { 25825, 10, -4 }, { -14785, 10, -4 }, { -1113, 10, -4 }, { 15098, 10, -4 }, { 25576, 10, -4 }, { -15099, 10, -4 }, { -15073, 10, -4 }, { -22647, 10, -4 } }, z { { 1379, 10, -4 }, { -1264, 10, -3 }, { -9496, 10, -4 }, { 1034, 10, -4 }, { -7839, 10, -4 }, { -3736, 10, -4 }, { -21836, 10, -4 }, { 3531, 10, -4 }, { 10392, 10, -4 }, { 79, 10, -2 }, { 698, 10, -4 }, { 8548, 10, -4 }, { 2882, 10, -4 }, { 1073, 10, -3 }, { 10235, 10, -4 }, { -1781, 10, -4 }, { -7921, 10, -4 }, { -4116, 10, -4 }, { -10772, 10, -4 }, { -29195, 10, -4 }, { -24869, 10, -4 }, { -22191, 10, -4 }, { 11351, 10, -4 }, { 1281, 10, -3 }, { 17815, 10, -4 }, { -3223, 10, -4 }, { 10987, 10, -4 }, { 19041, 10, -4 }, { 12809, 10, -4 }, { 616, 10, -4 }, { 14663, 10, -4 }, { 10144, 10, -4 }, { -12989, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "03438C8400000001" }, { 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 { 405919, 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 { 25372, 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 { "10014705 185 7997966864986086963", "10465860 250 14908178659839883739", "10498660 4 15936953181341598845", "11543360 7 16370720444042057225", "11769659 78 16917056785188978628", "12032990 46 18410574011211509553", "12251169 10 11383824978961383074", "12616999 72 16950555580330261386", "12670546 177 17603870026288093151", "12892183 10 12679460902072080780", "13675066 3 17632013147930621433", "14123255 352 7853570205864698598", "14123260 362 13840270247309523239", "14252887 29 18201710803847831936", "14350574 20 18261114110045363603", "14455015 7 18343025501432179323", "14911166 2 18114178652842423672", "14993402 34 16950565484424553624", "17834072 33 14562527405629603891", "1813 80 17918003792552230157", "18186145 218 17894906334575853097", "19026448 5 16271640212916057465", "19784866 140 18408602530854362883", "19784866 170 11671787095481839056", "200 152 18201439151735295578", "20281475 54 16558457703688316837", "20645477 70 18411422817404045506", "20671657 53 18341893017161390097", "20871999 31 17240479213252858857", "21713013 43 17895186740611882015", "22713019 99 18412545409774691626", "22854114 59 8862949389581396353", "23402539 116 18337953385800514588", "23503953 91 15051732010205840907", "23503958 8 16199011994150570383", "23557571 272 17458341910479075191", "23559900 14 18334859459376020816", "26918003 58 14979954761526007170", "2748010 2 17899413370224507641", "2838139 119 14201397188132377534", "328317 168 12179841710578103143", "3286 77 17703787003533647584", "351380 3 17775568628505691550", "42 15 16272213006950104841", "4259306 186 18343577421672129895", "474 4 12107794007728740142", "4990 188 18187361038733007074", "56616090 284 18259992556677281058", "573450 72 15410892989973159239", "5924683 9 13326557589117811173", "633830 44 18336818758372530897", "76465 3 17846207822647594894", "83771 10 17775564243106516753" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30668, 10, -2 }, { 1004, 10, -2 }, { 146, 10, -2 }, { 14, 10, -1 }, { 111, 10, -2 }, { 6, 10, -2 }, { -55, 10, -2 }, { -422, 10, -2 }, { -429, 10, -2 }, { -19, 10, -2 }, { 7, 10, -2 }, { 3, 10, -2 }, { 15, 10, -2 }, { 106, 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 { 618687, 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 { 1801, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 31, 37, 52, 35, 59, 54, 60, 61, 8, 23, 41, 6, 44, 45, 62, 25, 38, 42, 9, 39, 53, 22, 16, 11, 49, 29, 47, 27, 33, 50, 21, 30, 34, 48, 26, 28, 58, 36, 40, 14, 46, 32, 15, 17, 24, 2, 43, 13, 57, 51, 7, 19, 4, 5, 3, 55, 20, 10, 56, 18, 12 } } } } }, 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 { "19", "1 -0.36", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.2", "16 0.57", "2 -0.57", "26 0.15", "27 0.15", "3 -0.44", "30 0.15", "31 0.15", "32 0.37", "33 0.4", "4 -0.39", "5 0.28", "8 0.08" } }, { 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 { 6, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 9 hydrophobe", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }