PC-Compounds ::= { { id { id cid 59192163 }, 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 }, element { o, o, 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, 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, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28 }, aid2 { 15, 20, 11, 5, 11, 31, 10, 27, 6, 29, 30, 12, 13, 9, 11, 14, 9, 10, 19, 32, 16, 17, 33, 18, 34, 16, 35, 17, 18, 36, 37, 38, 22, 39, 23, 24, 25, 26, 28, 27, 40, 25, 41, 26, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, 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, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -47172, 10, -4 }, { 15093, 10, -4 }, { 13837, 10, -4 }, { 62617, 10, -4 }, { 2818, 10, -4 }, { -10462, 10, -4 }, { 30567, 10, -4 }, { 50806, 10, -4 }, { 39943, 10, -4 }, { 52327, 10, -4 }, { 19337, 10, -4 }, { -18442, 10, -4 }, { -14821, 10, -4 }, { 32004, 10, -4 }, { -35138, 10, -4 }, { 42805, 10, -4 }, { -30779, 10, -4 }, { -27157, 10, -4 }, { 60388, 10, -4 }, { -50332, 10, -4 }, { -56703, 10, -4 }, { 71002, 10, -4 }, { -40837, 10, -4 }, { -63013, 10, -4 }, { -44023, 10, -4 }, { -66198, 10, -4 }, { 71649, 10, -4 }, { -60115, 10, -4 }, { 4064, 10, -4 }, { 3446, 10, -4 }, { 17896, 10, -4 }, { 3893, 10, -3 }, { -15185, 10, -4 }, { -8686, 10, -4 }, { 24805, 10, -4 }, { 43672, 10, -4 }, { -36883, 10, -4 }, { -30498, 10, -4 }, { 59635, 10, -4 }, { 785, 10, -2 }, { -30959, 10, -4 }, { -70443, 10, -4 }, { -36552, 10, -4 }, { -76105, 10, -4 }, { 79721, 10, -4 }, { -57675, 10, -4 }, { -70773, 10, -4 }, { -5459, 10, -3 } }, y { { 10508, 10, -4 }, { 8793, 10, -4 }, { 23309, 10, -4 }, { -13791, 10, -4 }, { 31225, 10, -4 }, { 25727, 10, -4 }, { 5651, 10, -4 }, { -7618, 10, -4 }, { -1013, 10, -4 }, { -7565, 10, -4 }, { 12463, 10, -4 }, { 1879, 10, -3 }, { 2755, 10, -3 }, { 5745, 10, -4 }, { 15503, 10, -4 }, { -822, 10, -4 }, { 13679, 10, -4 }, { 2244, 10, -3 }, { -14403, 10, -4 }, { -2424, 10, -4 }, { -28479, 10, -4 }, { -2083, 10, -3 }, { -12571, 10, -4 }, { -5305, 10, -4 }, { -25598, 10, -4 }, { -18332, 10, -4 }, { -20227, 10, -4 }, { -42404, 10, -4 }, { 4143, 10, -3 }, { 31786, 10, -4 }, { 26319, 10, -4 }, { -1106, 10, -4 }, { 17324, 10, -4 }, { 32934, 10, -4 }, { 10521, 10, -4 }, { -662, 10, -4 }, { 8516, 10, -4 }, { 23885, 10, -4 }, { -1472, 10, -3 }, { -26123, 10, -4 }, { -1065, 10, -3 }, { 2563, 10, -4 }, { -33424, 10, -4 }, { -20447, 10, -4 }, { -25063, 10, -4 }, { -43915, 10, -4 }, { -44457, 10, -4 }, { -49746, 10, -4 } }, z { { -9035, 10, -4 }, { 20343, 10, -4 }, { 2305, 10, -4 }, { -15218, 10, -4 }, { 7287, 10, -4 }, { 2948, 10, -4 }, { 3007, 10, -4 }, { 486, 10, -3 }, { 10845, 10, -4 }, { -9164, 10, -4 }, { 924, 10, -3 }, { 12045, 10, -4 }, { -10177, 10, -4 }, { -10812, 10, -4 }, { -5104, 10, -4 }, { -16758, 10, -4 }, { 802, 10, -3 }, { -14203, 10, -4 }, { 1251, 10, -3 }, { -522, 10, -3 }, { 2449, 10, -4 }, { 63, 10, -2 }, { -6434, 10, -4 }, { -173, 10, -4 }, { -26, 10, -2 }, { 3661, 10, -4 }, { -7472, 10, -4 }, { 6548, 10, -4 }, { 3489, 10, -4 }, { 18216, 10, -4 }, { -649, 10, -3 }, { 21684, 10, -4 }, { 22309, 10, -4 }, { -17354, 10, -4 }, { -17394, 10, -4 }, { -27608, 10, -4 }, { 15382, 10, -4 }, { -24441, 10, -4 }, { 23355, 10, -4 }, { 12061, 10, -4 }, { -10537, 10, -4 }, { 799, 10, -4 }, { -362, 10, -3 }, { 7596, 10, -4 }, { -12876, 10, -4 }, { 1711, 10, -3 }, { 5077, 10, -4 }, { 586, 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 "0387336300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 901331, 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 { 40629, 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 { "10074138 170 17201940145484347985", "10169797 241 17917995027298958380", "10554248 39 15358262572856321130", "10571361 74 18191578649869924818", "10622 236 17460856415967333426", "10864689 126 18335412492229187835", "11135609 12 18271235114737628624", "11607047 191 16339504016525000873", "11646440 116 17203608173210790546", "117089 54 18045507667068794619", "11756154 5 18342167865240653966", "11809386 21 18337669702899624481", "12166972 35 17968099749931611534", "12342043 65 18271236214117608673", "12633257 1 14979953718039404009", "12643181 29 18337665318096574917", "12717326 120 18334846248088436626", "12895837 130 8142075460355682993", "13008946 335 17270063614310026289", "13103583 49 14189279470403718196", "1361 4 18265053724579615667", "1361 87 17677616543929041827", "13690498 29 17968093088928601797", "13782708 43 18272929423274141018", "13911987 19 13767923508143131345", "13947930 73 18201996672360023086", "14068700 675 18259987063166495132", "14251751 18 18411133649455014452", "14251764 30 18335982068884129951", "14420673 8 18410575111467000507", "14647877 103 10519983790301397866", "14950920 106 14907601467774928215", "14951699 99 10663820793102476274", "15131766 46 12540959752645315837", "15183329 4 16950566554420290138", "15230672 131 18261103020977920835", "15461852 350 18261673680724614746", "15510800 12 18130790040308216791", "15530120 55 17241056525345408287", "15803439 3 14562528500825361321", "16120349 21 18412550895202231337", "16991981 162 15504591073184844399", "17138139 8 18040428885135326618", "17627616 140 18044933476526511787", "17686467 74 18271798005331764744", "19438510 23 10375875181851520173", "20156587 161 16265431434428125559", "20621476 21 18412544331864240907", "20775438 99 17461163432982573120", "21095086 4 18337115678394964835", "21196832 93 18335144241076642034", "21307412 95 18335969936170965327", "21344244 246 18263370334399031500", "21585481 104 15864617363823295319", "21796203 349 17060339673539290304", "22122407 14 11887371652023772382", "229767 8 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source "openeye.com", release "2012.11.26" }, value fvec { { 55453, 10, -2 }, { 209, 10, -1 }, { 415, 10, -2 }, { 144, 10, -2 }, { 997, 10, -2 }, { 12, 10, -1 }, { 4, 10, -2 }, { 2427, 10, -2 }, { 164, 10, -2 }, { -591, 10, -2 }, { -46, 10, -2 }, { 143, 10, -2 }, { -3, 10, -1 }, { 123, 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 { 122475, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2967, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 63, 96, 31, 44, 19, 93, 14, 15, 13, 53, 89, 47, 74, 48, 73, 59, 46, 23, 65, 29, 62, 76, 16, 64, 21, 17, 83, 36, 82, 22, 3, 94, 71, 90, 30, 80, 6, 91, 12, 51, 32, 10, 18, 37, 33, 38, 95, 88, 87, 60, 4, 49, 42, 25, 35, 81, 57, 8, 92, 50, 11, 27, 39, 28, 45, 58, 54, 61, 77, 68, 86, 9, 75, 34, 55, 70, 84, 26, 24, 52, 7, 20, 72, 2, 78, 85, 79, 40, 66, 5, 69, 41, 67, 56, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.17", "10 0.31", "11 0.54", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 0.14", "3 -0.73", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 0.44", "6 -0.14", "7 0.09", "9 -0.15" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 20 21 23 24 25 26 rings", "6 4 8 10 19 22 27 rings", "6 6 12 13 15 17 18 rings", "6 7 8 9 10 14 16 rings" } } }, count { heavy-atom 28, 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 2 } } }