PC-Compounds ::= { { id { id cid 72703539 }, 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 }, element { cl, s, o, o, o, o, n, n, 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, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 16, 19, 20, 10, 11, 18, 25, 42, 25, 9, 18, 30, 20, 24, 10, 13, 14, 12, 26, 27, 15, 28, 29, 16, 31, 17, 32, 33, 34, 35, 17, 36, 19, 37, 38, 21, 22, 25, 23, 39, 24, 40, 41 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { 26128, 10, -4 }, { -29814, 10, -4 }, { 28427, 10, -4 }, { -7642, 10, -4 }, { -27159, 10, -4 }, { -46119, 10, -4 }, { 6742, 10, -4 }, { -19674, 10, -4 }, { 17038, 10, -4 }, { 27752, 10, -4 }, { 28758, 10, -4 }, { 22043, 10, -4 }, { 16534, 10, -4 }, { 37962, 10, -4 }, { 22153, 10, -4 }, { 26744, 10, -4 }, { 37458, 10, -4 }, { -4655, 10, -4 }, { -13562, 10, -4 }, { -25638, 10, -4 }, { -28457, 10, -4 }, { -24931, 10, -4 }, { -18779, 10, -4 }, { -16392, 10, -4 }, { -34915, 10, -4 }, { 39213, 10, -4 }, { 23539, 10, -4 }, { 2712, 10, -3 }, { 11741, 10, -4 }, { 7797, 10, -4 }, { 8527, 10, -4 }, { 46414, 10, -4 }, { 16775, 10, -4 }, { 32395, 10, -4 }, { 17298, 10, -4 }, { 45492, 10, -4 }, { -14603, 10, -4 }, { -9369, 10, -4 }, { -2694, 10, -3 }, { -15948, 10, -4 }, { -1164, 10, -3 }, { -31575, 10, -4 } }, y { { -41963, 10, -4 }, { -376, 10, -4 }, { 13031, 10, -4 }, { -21961, 10, -4 }, { -20578, 10, -4 }, { -14341, 10, -4 }, { -3414, 10, -4 }, { 19627, 10, -4 }, { -8044, 10, -4 }, { 245, 10, -4 }, { 23465, 10, -4 }, { 35812, 10, -4 }, { -21096, 10, -4 }, { -4521, 10, -4 }, { 4743, 10, -3 }, { -25862, 10, -4 }, { -17573, 10, -4 }, { -10329, 10, -4 }, { -1908, 10, -4 }, { 7556, 10, -4 }, { 149, 10, -3 }, { 8246, 10, -4 }, { 20687, 10, -4 }, { 25895, 10, -4 }, { -11519, 10, -4 }, { 25637, 10, -4 }, { 20431, 10, -4 }, { 3872, 10, -3 }, { 33405, 10, -4 }, { 6217, 10, -4 }, { -28022, 10, -4 }, { 1787, 10, -4 }, { 44874, 10, -4 }, { 50221, 10, -4 }, { 56171, 10, -4 }, { -21157, 10, -4 }, { -6986, 10, -4 }, { 8014, 10, -4 }, { 3977, 10, -4 }, { 26141, 10, -4 }, { 35574, 10, -4 }, { -29306, 10, -4 } }, z { { 13099, 10, -4 }, { -19684, 10, -4 }, { -7411, 10, -4 }, { -16018, 10, -4 }, { 15674, 10, -4 }, { 4799, 10, -4 }, { -14295, 10, -4 }, { -5405, 10, -4 }, { -6065, 10, -4 }, { -2734, 10, -4 }, { 2304, 10, -4 }, { -3509, 10, -4 }, { -1174, 10, -4 }, { 5489, 10, -4 }, { 6261, 10, -4 }, { 705, 10, -3 }, { 10383, 10, -4 }, { -18606, 10, -4 }, { -27486, 10, -4 }, { -4182, 10, -4 }, { 7952, 10, -4 }, { 19581, 10, -4 }, { 18732, 10, -4 }, { 6117, 10, -4 }, { 9129, 10, -4 }, { 4773, 10, -4 }, { 11474, 10, -4 }, { -12785, 10, -4 }, { -6372, 10, -4 }, { -17408, 10, -4 }, { -3341, 10, -4 }, { 8104, 10, -4 }, { 15447, 10, -4 }, { 893, 10, -3 }, { 1811, 10, -4 }, { 16768, 10, -4 }, { -37124, 10, -4 }, { -29378, 10, -4 }, { 29373, 10, -4 }, { 27662, 10, -4 }, { 4918, 10, -4 }, { 16418, 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 "04555E3300000002" }, { 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 { 740884, 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 { 50805, 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 { "10366900 7 18115323257474427466", "11578080 2 17748829605235270477", "11582403 64 15585051297953682012", "12156800 1 16028781424428884004", "12403259 327 18046089076416315001", "12633257 1 18121234081756181843", "128993 33 16486428576640794883", "13583140 156 18334851719042931431", "13965767 371 17340969984569342336", "14787075 74 17694226972946557743", "14955137 171 18410859841949774342", "192875 21 18125987292034933957", "19930381 70 18334858376289667617", "23559900 14 17894630383090278021", "238918 7 16469532115090466912", "35225 105 17393058643587071132", "3797600 57 17987817326338656288", "392239 28 17978809113461318146", "469060 322 17396124103205749901", "7097593 13 18263934232600597914", "7288768 16 17763466518730488128" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48677, 10, -2 }, { 723, 10, -2 }, { 489, 10, -2 }, { 21, 10, -1 }, { 16, 10, -2 }, { 408, 10, -2 }, { 71, 10, -2 }, { -279, 10, -2 }, { -231, 10, -2 }, { -481, 10, -2 }, { -181, 10, -2 }, { 183, 10, -2 }, { -61, 10, -2 }, { -109, 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 { 999478, 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 { 2817, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 70, 28, 29, 15, 67, 4, 50, 47, 43, 42, 31, 27, 21, 57, 66, 59, 46, 13, 6, 14, 1, 55, 65, 32, 68, 7, 73, 51, 54, 45, 11, 44, 71, 38, 72, 61, 53, 25, 49, 8, 22, 3, 30, 12, 9, 41, 56, 40, 52, 5, 62, 19, 33, 18, 17, 20, 37, 34, 26, 10, 35, 58, 63, 64, 23, 39, 16, 74, 48, 36, 24, 69, 60 } } } } }, 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 { "31", "1 -0.18", "10 0.08", "11 0.28", "13 -0.15", "14 -0.15", "16 0.18", "17 -0.15", "18 0.57", "19 0.29", "2 -0.33", "20 0.41", "21 0.09", "22 -0.15", "23 -0.15", "24 0.16", "25 0.63", "3 -0.36", "30 0.37", "31 0.15", "32 0.15", "36 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.5", "5 -0.65", "6 -0.57", "7 -0.55", "8 -0.62", "9 0.12" } }, { 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 { 9, 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 { "10", "1 15 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "3 5 6 25 anion", "6 8 20 21 22 23 24 rings", "6 9 10 13 14 16 17 rings" } } }, count { heavy-atom 25, 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 3 } } }