PC-Compounds ::= { { id { id cid 67311552 }, 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 }, element { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 20, 7, 10, 15, 14, 15, 11, 16, 10, 22, 20, 39, 40, 8, 11, 9, 13, 12, 26, 27, 14, 20, 17, 18, 16, 28, 19, 29, 30, 23, 31, 24, 32, 21, 33, 22, 34, 35, 25, 36, 25, 37, 38 }, order { double, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -30901, 10, -4 }, { -8884, 10, -4 }, { -793, 10, -3 }, { -27509, 10, -4 }, { 4154, 10, -4 }, { -4434, 10, -3 }, { -1219, 10, -3 }, { -3947, 10, -4 }, { 8721, 10, -4 }, { -1455, 10, -4 }, { -23755, 10, -4 }, { 20843, 10, -4 }, { -7471, 10, -4 }, { -974, 10, -4 }, { -12537, 10, -4 }, { -19247, 10, -4 }, { 28504, 10, -4 }, { 24347, 10, -4 }, { 6123, 10, -4 }, { -32987, 10, -4 }, { 12182, 10, -4 }, { 10895, 10, -4 }, { 3967, 10, -3 }, { 35513, 10, -4 }, { 43175, 10, -4 }, { 7629, 10, -4 }, { 10787, 10, -4 }, { -1388, 10, -4 }, { -18527, 10, -4 }, { -2246, 10, -3 }, { 2592, 10, -3 }, { 18718, 10, -4 }, { 6914, 10, -4 }, { 17816, 10, -4 }, { 15579, 10, -4 }, { 45633, 10, -4 }, { 38271, 10, -4 }, { 51873, 10, -4 }, { -46242, 10, -4 }, { -51133, 10, -4 } }, y { { 12312, 10, -4 }, { 6205, 10, -4 }, { 25301, 10, -4 }, { -22612, 10, -4 }, { 12257, 10, -4 }, { -3717, 10, -4 }, { -6969, 10, -4 }, { -17473, 10, -4 }, { -15088, 10, -4 }, { 14782, 10, -4 }, { -10042, 10, -4 }, { -13079, 10, -4 }, { -30543, 10, -4 }, { 26592, 10, -4 }, { 12971, 10, -4 }, { -32561, 10, -4 }, { -1482, 10, -4 }, { -22827, 10, -4 }, { 37352, 10, -4 }, { 314, 10, -4 }, { 35344, 10, -4 }, { 22958, 10, -4 }, { 365, 10, -4 }, { -2098, 10, -3 }, { -9383, 10, -4 }, { -6762, 10, -4 }, { -23701, 10, -4 }, { -39027, 10, -4 }, { 8465, 10, -4 }, { -42566, 10, -4 }, { 6186, 10, -4 }, { -32042, 10, -4 }, { 46867, 10, -4 }, { 43322, 10, -4 }, { 21263, 10, -4 }, { 9395, 10, -4 }, { -28588, 10, -4 }, { -7948, 10, -4 }, { -13478, 10, -4 }, { 3069, 10, -4 } }, z { { 4771, 10, -4 }, { -7272, 10, -4 }, { -18715, 10, -4 }, { 6039, 10, -4 }, { 12279, 10, -4 }, { 14169, 10, -4 }, { -4213, 10, -4 }, { -8096, 10, -4 }, { -15657, 10, -4 }, { 337, 10, -4 }, { 2771, 10, -4 }, { -6806, 10, -4 }, { -4919, 10, -4 }, { -694, 10, -3 }, { -186, 10, -2 }, { 2098, 10, -4 }, { -7994, 10, -4 }, { 2534, 10, -4 }, { -1457, 10, -4 }, { 7224, 10, -4 }, { 10947, 10, -4 }, { 17154, 10, -4 }, { 159, 10, -4 }, { 10687, 10, -4 }, { 95, 10, -2 }, { -22706, 10, -4 }, { -22174, 10, -4 }, { -786, 10, -3 }, { -26406, 10, -4 }, { 4797, 10, -4 }, { -15246, 10, -4 }, { 3563, 10, -4 }, { -6596, 10, -4 }, { 15672, 10, -4 }, { 26814, 10, -4 }, { -766, 10, -4 }, { 17931, 10, -4 }, { 15843, 10, -4 }, { 16199, 10, -4 }, { 17447, 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 "040317C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 913652, 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 { 45802, 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 { "10162869 55 18200046054388970417", "10165383 225 16539093869572936220", "11370993 70 17613136487280752684", "11578080 2 17678435670720552654", "12035758 1 18337942425091474337", "12156800 1 14062637992068397688", "12403814 3 18187644674036128087", "12553582 1 18411134740788177366", "12633257 1 18342742922543339859", "12788726 201 18189063001613976034", "13140716 1 18124880306926601611", "133893 2 18050841418789809895", "14022347 108 18197525976698529542", "14178342 30 17762900270136272665", "14955137 171 17837537138106885555", "15163728 17 13326314545033809123", "16945 1 18269284606620976527", "17780758 139 17755827898616191802", "17980427 23 18060703909859275831", "20510252 161 18122904235645145366", "20600515 1 18268451099365952966", "20691752 17 17753883123695056606", "20715895 44 17610336043992356197", "20905425 154 17479471469673820950", "21330990 113 18050580546966604617", "21421861 104 17833285477187904915", "23419403 2 16766982274260985983", "23558518 356 17978235190373201627", "350125 39 18124612009616677163", "35225 105 17117519504747196568", "352729 6 17904474108898975686", "394222 165 16883908704439872655", "4340502 62 17400363343618368109", "4409770 3 18117826725159984854", "6287921 2 17764585817441005858", "69474 34 18411980277856324243", "7097593 13 18124598849351592233", "81228 2 17909294406339862555", "90316 7 18335699420996401030", "9981440 41 17332771999950145714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48371, 10, -2 }, { 577, 10, -2 }, { 455, 10, -2 }, { 151, 10, -2 }, { 154, 10, -2 }, { 214, 10, -2 }, { -21, 10, -2 }, { -327, 10, -2 }, { 256, 10, -2 }, { 12, 10, -2 }, { 26, 10, -2 }, { -15, 10, -2 }, { 6, 10, -1 }, { 49, 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 { 1087766, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2524, 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, 20, 19, 4, 13, 9, 14, 15, 16, 11, 10, 5, 22, 12, 2, 23, 7, 3, 21, 6, 8, 17, 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 { "38", "1 -0.57", "10 0.11", "11 0.4", "12 -0.14", "13 -0.15", "14 0.23", "15 0.04", "16 0.16", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.33", "20 0.54", "21 -0.15", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.62", "40 0.37", "5 -0.57", "6 -0.8", "7 -0.02", "8 -0.14", "9 0.29" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 2 3 15 cation", "5 2 3 10 14 15 rings", "6 12 17 18 23 24 25 rings", "6 4 7 8 11 13 16 rings", "6 5 10 14 19 21 22 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 2 } } }