PC-Compounds ::= { { id { id cid 54742998 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 18, 18, 18, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 13, 50, 15, 26, 16, 17, 19, 22, 56, 21, 26, 10, 12, 15, 37, 13, 14, 38, 12, 16, 17, 18, 19, 39, 16, 20, 17, 21, 40, 22, 23, 41, 42, 43, 24, 44, 45, 46, 27, 25, 47, 48, 49, 28, 51, 52, 26, 29, 30, 53, 31, 54, 55, 57, 58, 59, 32, 60, 33, 61, 34, 62, 35, 63, 36, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, single, single, double, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 12, top 16, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 19, bottom 11, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 16, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 17, bottom 21, below 40, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 22, bottom 9, below 23, parity counterclockwise, type tetrahedral }, planar { left 27, ltop 21, lbottom 53, right 30, rtop 60, rbottom 32, parity opposite, type planar }, planar { left 31, ltop 28, lbottom 61, right 33, rtop 63, rbottom 35, parity opposite, type planar }, planar { left 32, ltop 30, lbottom 62, right 34, rtop 64, rbottom 36, parity opposite, type planar } }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 14, 10, -2 }, { 4209, 10, -4 }, { 1345, 10, -3 }, { -4766, 10, -4 }, { 32527, 10, -4 }, { -11782, 10, -4 }, { -29562, 10, -4 }, { -11374, 10, -4 }, { 6815, 10, -4 }, { -6648, 10, -4 }, { 11037, 10, -4 }, { 16399, 10, -4 }, { -36, 10, -2 }, { -11999, 10, -4 }, { 4907, 10, -4 }, { 7584, 10, -4 }, { -221, 10, -3 }, { 2072, 10, -3 }, { 30248, 10, -4 }, { -15525, 10, -4 }, { -26281, 10, -4 }, { -8253, 10, -4 }, { 16639, 10, -4 }, { 41009, 10, -4 }, { -15852, 10, -4 }, { -7835, 10, -4 }, { -36235, 10, -4 }, { 51917, 10, -4 }, { -29465, 10, -4 }, { -48821, 10, -4 }, { 62362, 10, -4 }, { -58845, 10, -4 }, { 75402, 10, -4 }, { -71471, 10, -4 }, { 85806, 10, -4 }, { -81908, 10, -4 }, { 1109, 10, -3 }, { -13739, 10, -4 }, { 17162, 10, -4 }, { -12016, 10, -4 }, { 30029, 10, -4 }, { 23268, 10, -4 }, { 16302, 10, -4 }, { -18102, 10, -4 }, { -13337, 10, -4 }, { -24284, 10, -4 }, { 25769, 10, -4 }, { 18592, 10, -4 }, { 14639, 10, -4 }, { 3413, 10, -4 }, { 45277, 10, -4 }, { 36513, 10, -4 }, { -33058, 10, -4 }, { 56439, 10, -4 }, { 47498, 10, -4 }, { -4335, 10, -4 }, { -29052, 10, -4 }, { -34295, 10, -4 }, { -35783, 10, -4 }, { -51911, 10, -4 }, { 58962, 10, -4 }, { -55816, 10, -4 }, { 78853, 10, -4 }, { -74601, 10, -4 }, { 81577, 10, -4 }, { 93303, 10, -4 }, { 90835, 10, -4 }, { -90301, 10, -4 }, { -85661, 10, -4 }, { -78069, 10, -4 } }, y { { -20683, 10, -4 }, { 18719, 10, -4 }, { -37645, 10, -4 }, { -18859, 10, -4 }, { -13226, 10, -4 }, { 19996, 10, -4 }, { -21162, 10, -4 }, { 27857, 10, -4 }, { 926, 10, -4 }, { -7076, 10, -4 }, { -1856, 10, -3 }, { -4934, 10, -4 }, { -21527, 10, -4 }, { -7162, 10, -4 }, { 16016, 10, -4 }, { -27215, 10, -4 }, { -1529, 10, -3 }, { -25607, 10, -4 }, { -6051, 10, -4 }, { -31053, 10, -4 }, { -11475, 10, -4 }, { 20771, 10, -4 }, { 23857, 10, -4 }, { 215, 10, -3 }, { 25714, 10, -4 }, { 24408, 10, -4 }, { -325, 10, -3 }, { 6777, 10, -4 }, { 31482, 10, -4 }, { -2128, 10, -4 }, { 14889, 10, -4 }, { 574, 10, -3 }, { 11771, 10, -4 }, { 6937, 10, -4 }, { 19865, 10, -4 }, { 1503, 10, -3 }, { -429, 10, -4 }, { -2887, 10, -4 }, { 1491, 10, -4 }, { 2451, 10, -4 }, { -28468, 10, -4 }, { -1922, 10, -3 }, { -34815, 10, -4 }, { -3468, 10, -3 }, { -39953, 10, -4 }, { -26355, 10, -4 }, { 22457, 10, -4 }, { 21249, 10, -4 }, { 34641, 10, -4 }, { -29679, 10, -4 }, { -4147, 10, -4 }, { 10846, 10, -4 }, { 2071, 10, -4 }, { -1908, 10, -4 }, { 12898, 10, -4 }, { 16017, 10, -4 }, { 42251, 10, -4 }, { 2995, 10, -3 }, { 2693, 10, -3 }, { -73, 10, -2 }, { 23856, 10, -4 }, { 10866, 10, -4 }, { 2863, 10, -4 }, { 1854, 10, -4 }, { 28637, 10, -4 }, { 23316, 10, -4 }, { 13738, 10, -4 }, { 8616, 10, -4 }, { 2283, 10, -3 }, { 19856, 10, -4 } }, z { { 26252, 10, -4 }, { -7929, 10, -4 }, { 6987, 10, -4 }, { -26666, 10, -4 }, { 12675, 10, -4 }, { 24217, 10, -4 }, { -14592, 10, -4 }, { -22148, 10, -4 }, { 8005, 10, -4 }, { 7728, 10, -4 }, { -8, 10, -1 }, { -2769, 10, -4 }, { 12935, 10, -4 }, { -6836, 10, -4 }, { 6185, 10, -4 }, { 4214, 10, -4 }, { -15198, 10, -4 }, { -17485, 10, -4 }, { 2948, 10, -4 }, { 13015, 10, -4 }, { -7782, 10, -4 }, { 11039, 10, -4 }, { 11984, 10, -4 }, { -3953, 10, -4 }, { 1267, 10, -4 }, { -11001, 10, -4 }, { -356, 10, -4 }, { 5683, 10, -4 }, { 1568, 10, -4 }, { -4808, 10, -4 }, { -1411, 10, -4 }, { 2032, 10, -4 }, { -1556, 10, -4 }, { -2328, 10, -4 }, { -8562, 10, -4 }, { 4645, 10, -4 }, { 18033, 10, -4 }, { 14875, 10, -4 }, { -11598, 10, -4 }, { -11682, 10, -4 }, { -12475, 10, -4 }, { -26015, 10, -4 }, { -21474, 10, -4 }, { 3041, 10, -4 }, { 19047, 10, -4 }, { 17607, 10, -4 }, { 6206, 10, -4 }, { 22438, 10, -4 }, { 11598, 10, -4 }, { 29346, 10, -4 }, { -11853, 10, -4 }, { -8855, 10, -4 }, { 8509, 10, -4 }, { 10629, 10, -4 }, { 13636, 10, -4 }, { 2904, 10, -3 }, { -346, 10, -4 }, { 11268, 10, -4 }, { -6111, 10, -4 }, { -13856, 10, -4 }, { -6536, 10, -4 }, { 11129, 10, -4 }, { 3625, 10, -4 }, { -11417, 10, -4 }, { -13559, 10, -4 }, { -1378, 10, -4 }, { -16106, 10, -4 }, { 7502, 10, -4 }, { -2051, 10, -4 }, { 13689, 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 "03434FD600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 947468, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 65981, 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 { "10006869 2 18270390590537731035", "10165383 225 18040430019117650175", "10906281 52 18410586101259474418", "11578080 2 17461140085846217037", "12293681 4 18409451427299442459", "12788726 201 18341609313481411456", "13140716 1 18268134534638302451", "13726171 33 18128262186310490977", "13811026 1 18410579487057714186", "14790565 3 18410856589710491553", "15219462 58 16227742000718630136", "1601671 61 18202558475957771111", "16945 1 18270665515852962519", "19319366 153 18261948558004590731", "20642791 35 18130496544071680304", "20691752 17 18043786849423041195", "21304303 64 18040432226293042693", "335352 9 18201434809550194509", "34934 24 18343014489399951895", "350125 39 18411978078933970944", "4340502 62 17894632522337912755", "469060 322 18041003920652354373", "5265222 85 18268430307967946796", "57527452 28 17130436885078247022", "57527573 199 18187370930227747767", "58260988 393 17095798820176464965" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69391, 10, -2 }, { 144, 10, -1 }, { 399, 10, -2 }, { 176, 10, -2 }, { 682, 10, -2 }, { 78, 10, -2 }, { 5, 10, -2 }, { -1191, 10, -2 }, { 185, 10, -2 }, { -16, 10, -2 }, { -21, 10, -2 }, { -11, 10, -2 }, { 59, 10, -2 }, { -45, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1478833, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3809, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 66, 60, 25, 48, 56, 50, 51, 32, 22, 37, 68, 53, 34, 23, 49, 47, 62, 72, 18, 44, 36, 52, 2, 71, 33, 69, 28, 54, 4, 35, 40, 30, 63, 9, 61, 39, 57, 19, 43, 14, 41, 70, 29, 21, 42, 64, 15, 45, 24, 59, 65, 11, 38, 12, 55, 5, 31, 58, 27, 6, 46, 67, 13, 7, 17, 20, 10, 8, 16, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.68", "11 0.12", "12 0.06", "13 0.34", "14 0.12", "15 0.42", "16 0.45", "17 0.45", "19 0.45", "2 -0.43", "21 0.49", "22 -0.06", "24 0.06", "25 -0.12", "26 0.71", "27 -0.14", "28 0.14", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.29", "32 -0.15", "33 -0.29", "34 -0.29", "35 0.14", "36 0.14", "4 -0.57", "5 -0.57", "50 0.4", "53 0.15", "56 0.45", "6 -0.53", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.57", "8 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 14 anion", "1 3 acceptor", "1 35 hydrophobe", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "5 2 15 22 25 26 rings", "8 9 10 11 12 13 14 16 17 rings" } } }, count { heavy-atom 36, atom-chiral 7, atom-chiral-def 6, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 99 } } }