PC-Compounds ::= { { id { id cid 60193985 }, 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 }, element { f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 16, 17, 17, 17, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 31, 18, 20, 57, 28, 34, 9, 10, 17, 11, 13, 18, 14, 19, 45, 9, 10, 11, 12, 35, 36, 37, 38, 39, 40, 14, 15, 14, 20, 41, 19, 24, 18, 21, 22, 42, 25, 43, 44, 26, 46, 47, 23, 48, 49, 23, 50, 51, 52, 53, 27, 54, 29, 30, 28, 55, 28, 56, 31, 58, 32, 59, 33, 33, 60, 61, 62, 63, 64 }, order { single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 20, bottom 14, below 41, parity counterclockwise, 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, 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 }, conformers { { x { { 51321, 10, -4 }, { -15551, 10, -4 }, { -4105, 10, -3 }, { -47442, 10, -4 }, { 19185, 10, -4 }, { -8972, 10, -4 }, { -36457, 10, -4 }, { 195, 10, -4 }, { 7225, 10, -4 }, { 10865, 10, -4 }, { 1671, 10, -4 }, { -14566, 10, -4 }, { -2304, 10, -3 }, { -24516, 10, -4 }, { -20498, 10, -4 }, { 825, 10, -3 }, { 26475, 10, -4 }, { -6434, 10, -4 }, { -3432, 10, -3 }, { -26938, 10, -4 }, { 16132, 10, -4 }, { 11024, 10, -4 }, { 23425, 10, -4 }, { -15891, 10, -4 }, { 3943, 10, -3 }, { -43605, 10, -4 }, { -25077, 10, -4 }, { -38722, 10, -4 }, { 39373, 10, -4 }, { 51492, 10, -4 }, { 51377, 10, -4 }, { 63496, 10, -4 }, { 63438, 10, -4 }, { -61294, 10, -4 }, { 2537, 10, -4 }, { 8817, 10, -4 }, { 15497, 10, -4 }, { 7867, 10, -4 }, { 11632, 10, -4 }, { 418, 10, -4 }, { -29581, 10, -4 }, { 13635, 10, -4 }, { 20629, 10, -4 }, { 28741, 10, -4 }, { -4554, 10, -3 }, { -23313, 10, -4 }, { -22967, 10, -4 }, { 9999, 10, -4 }, { 2273, 10, -3 }, { 13106, 10, -4 }, { 351, 10, -3 }, { 2567, 10, -3 }, { 32512, 10, -4 }, { -5327, 10, -4 }, { -54094, 10, -4 }, { -2142, 10, -3 }, { -43321, 10, -4 }, { 30076, 10, -4 }, { 51694, 10, -4 }, { 72887, 10, -4 }, { 72782, 10, -4 }, { -66766, 10, -4 }, { -63453, 10, -4 }, { -6493, 10, -3 } }, y { { 36753, 10, -4 }, { -4551, 10, -3 }, { -27618, 10, -4 }, { 45747, 10, -4 }, { 3403, 10, -4 }, { -26156, 10, -4 }, { -1117, 10, -4 }, { -3354, 10, -4 }, { -1334, 10, -4 }, { 6541, 10, -4 }, { -17328, 10, -4 }, { 15, 10, -2 }, { -22448, 10, -4 }, { -7753, 10, -4 }, { 14173, 10, -4 }, { -42398, 10, -4 }, { 13114, 10, -4 }, { -38285, 10, -4 }, { 12245, 10, -4 }, { -26861, 10, -4 }, { -46488, 10, -4 }, { -56584, 10, -4 }, { -56819, 10, -4 }, { 2711, 10, -3 }, { 16779, 10, -4 }, { 22626, 10, -4 }, { 37572, 10, -4 }, { 35353, 10, -4 }, { 2523, 10, -3 }, { 1173, 10, -3 }, { 28631, 10, -4 }, { 15133, 10, -4 }, { 23582, 10, -4 }, { 42831, 10, -4 }, { 613, 10, -3 }, { -10418, 10, -4 }, { 3824, 10, -4 }, { 17029, 10, -4 }, { -21234, 10, -4 }, { -16801, 10, -4 }, { -27464, 10, -4 }, { -34951, 10, -4 }, { 2227, 10, -3 }, { 9269, 10, -4 }, { -5378, 10, -4 }, { -19938, 10, -4 }, { -36834, 10, -4 }, { -50978, 10, -4 }, { -39016, 10, -4 }, { -57281, 10, -4 }, { -6411, 10, -3 }, { -66404, 10, -4 }, { -52945, 10, -4 }, { 29142, 10, -4 }, { 20238, 10, -4 }, { 47522, 10, -4 }, { -30485, 10, -4 }, { 29315, 10, -4 }, { 5119, 10, -4 }, { 112, 10, -2 }, { 26232, 10, -4 }, { 52212, 10, -4 }, { 39383, 10, -4 }, { 35855, 10, -4 } }, z { { 21654, 10, -4 }, { -9051, 10, -4 }, { 19823, 10, -4 }, { -5724, 10, -4 }, { -5656, 10, -4 }, { 1966, 10, -4 }, { 273, 10, -3 }, { 8, 10, -2 }, { -12883, 10, -4 }, { 6133, 10, -4 }, { 7227, 10, -4 }, { 1026, 10, -4 }, { 5012, 10, -4 }, { 3087, 10, -4 }, { -1263, 10, -4 }, { -66, 10, -2 }, { -13074, 10, -4 }, { -4732, 10, -4 }, { 66, 10, -4 }, { 19108, 10, -4 }, { 602, 10, -3 }, { -11996, 10, -4 }, { -282, 10, -3 }, { -4489, 10, -4 }, { -6336, 10, -4 }, { -1392, 10, -4 }, { -5981, 10, -4 }, { -4406, 10, -4 }, { 4762, 10, -4 }, { -11196, 10, -4 }, { 11001, 10, -4 }, { -4959, 10, -4 }, { 6141, 10, -4 }, { -3996, 10, -4 }, { -19433, 10, -4 }, { -18786, 10, -4 }, { 15685, 10, -4 }, { 6876, 10, -4 }, { 5281, 10, -4 }, { 18108, 10, -4 }, { -2234, 10, -4 }, { -12663, 10, -4 }, { -14722, 10, -4 }, { -2311, 10, -3 }, { 3964, 10, -4 }, { 26787, 10, -4 }, { 21295, 10, -4 }, { 13923, 10, -4 }, { 1049, 10, -3 }, { -22706, 10, -4 }, { -9337, 10, -4 }, { 1921, 10, -4 }, { -757, 10, -3 }, { -5932, 10, -4 }, { -147, 10, -4 }, { -8399, 10, -4 }, { 28832, 10, -4 }, { 8619, 10, -4 }, { -1982, 10, -3 }, { -8739, 10, -4 }, { 11, 10, -1 }, { -5402, 10, -4 }, { 6174, 10, -4 }, { -11617, 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 "03967CC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1037713, 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 { 66156, 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 { "10050765 1 18193278491041167221", "102385 1 18336555902422407731", "10290309 65 18412553123693996280", "10319688 45 17834392706834208548", "10319926 262 18338789118329224408", "10411042 1 17831025989530062907", "10930396 42 17910091840180762784", "12107183 9 18116140083694113912", "12788726 201 17754753937173534076", "12925494 130 18335981974157531288", "140371 6 17548705084260500003", "14394314 77 17762616591736584858", "14659021 117 17908409600586259944", "14844126 61 18047186633707195562", "14849402 71 17691973661415647865", "15082195 135 18122884466184807085", "15230672 131 18335989693300608158", "15439362 3 18120375354437702764", "15684970 41 16964345943029039586", "15927050 60 18412263900449019767", "16114785 44 18199454644441926468", "17980427 26 18197484130668641508", "18470217 77 17550360270541683984", "18681886 176 17475221407051710355", "19246450 95 18339623583266464458", "19311894 1 17761772171618423722", "21033648 29 18343011225441643568", "21133410 32 14619083080034089836", "22311459 1 18336272327559629705", "23559900 14 17906165158062115193", "24771750 20 18121230783084233359", "255183 313 17983035606442410299", "3178227 256 17253454309955566609", "3882209 13 16902694127152667798", "5265222 85 18191052125907739310", "6004065 56 17761771771737507287", "6700243 42 17261075454254424516", "9896288 288 18262523705279452650", "9981440 41 18408888434111121905" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65988, 10, -2 }, { 1187, 10, -2 }, { 911, 10, -2 }, { 13, 10, -1 }, { 549, 10, -2 }, { 1108, 10, -2 }, { -42, 10, -2 }, { -2079, 10, -2 }, { -92, 10, -2 }, { 163, 10, -2 }, { 65, 10, -2 }, { 56, 10, -2 }, { 23, 10, -2 }, { 363, 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 { 1448565, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3617, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 12, 39, 46, 40, 26, 7, 33, 27, 28, 29, 5, 48, 47, 10, 3, 9, 21, 30, 25, 13, 41, 49, 32, 24, 45, 31, 6, 23, 37, 14, 43, 44, 15, 20, 11, 17, 22, 36, 16, 34, 4, 38, 8, 35, 19, 2, 18 } } } } }, 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 -0.19", "10 0.21", "11 0.3", "12 -0.16", "13 0.48", "14 -0.33", "16 0.05", "17 0.41", "18 0.58", "19 -0.15", "2 -0.57", "20 0.28", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.19", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.36", "45 0.27", "5 -0.69", "54 0.15", "55 0.15", "56 0.15", "57 0.4", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "7 0.03", "8 0.16", "9 0.21" } }, { 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 { 8, 10, 0 } }, { 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 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "4 16 21 22 23 rings", "4 5 8 9 10 rings", "5 7 12 14 15 19 rings", "6 15 19 24 26 27 28 rings", "6 25 29 30 31 32 33 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }