PC-Compounds ::= { { id { id cid 40586385 }, 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 }, element { f, o, o, o, o, n, n, n, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 36, 17, 26, 29, 27, 29, 20, 12, 15, 20, 16, 17, 45, 9, 10, 23, 30, 11, 30, 17, 18, 37, 14, 16, 38, 39, 21, 22, 40, 19, 41, 42, 43, 44, 46, 47, 48, 24, 25, 23, 49, 50, 51, 52, 53, 54, 55, 56, 26, 57, 28, 58, 27, 28, 59, 60, 61, 31, 32, 33, 34, 62, 35, 63, 36, 64, 36, 65 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 17, bottom 18, below 37, parity clockwise, 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, 65 }, conformers { { x { { -78786, 10, -4 }, { 7101, 10, -4 }, { 46029, 10, -4 }, { 651, 10, -2 }, { 4156, 10, -4 }, { 19135, 10, -4 }, { 10008, 10, -4 }, { -13637, 10, -4 }, { -22817, 10, -4 }, { -16212, 10, -4 }, { -27854, 10, -4 }, { 23366, 10, -4 }, { -13704, 10, -4 }, { -14346, 10, -4 }, { 27845, 10, -4 }, { 79, 10, -4 }, { 12765, 10, -4 }, { 25459, 10, -4 }, { 38013, 10, -4 }, { 7464, 10, -4 }, { -10151, 10, -4 }, { -28258, 10, -4 }, { -1129, 10, -4 }, { 36355, 10, -4 }, { 49139, 10, -4 }, { 45971, 10, -4 }, { 56861, 10, -4 }, { 58735, 10, -4 }, { 5818, 10, -3 }, { -3153, 10, -3 }, { -43704, 10, -4 }, { -52292, 10, -4 }, { -46971, 10, -4 }, { -64142, 10, -4 }, { -58822, 10, -4 }, { -67406, 10, -4 }, { 32707, 10, -4 }, { -2083, 10, -3 }, { -1707, 10, -3 }, { -7367, 10, -4 }, { 32798, 10, -4 }, { 216, 10, -2 }, { 3583, 10, -4 }, { -575, 10, -4 }, { 15121, 10, -4 }, { 16947, 10, -4 }, { 28701, 10, -4 }, { 33495, 10, -4 }, { -16151, 10, -4 }, { 403, 10, -4 }, { -11445, 10, -4 }, { -35637, 10, -4 }, { -31541, 10, -4 }, { -28245, 10, -4 }, { 4068, 10, -4 }, { -5114, 10, -4 }, { 27841, 10, -4 }, { 50516, 10, -4 }, { 6734, 10, -3 }, { 6487, 10, -3 }, { 557, 10, -2 }, { -50021, 10, -4 }, { -40492, 10, -4 }, { -70831, 10, -4 }, { -61361, 10, -4 } }, y { { -24986, 10, -4 }, { 36125, 10, -4 }, { -36487, 10, -4 }, { -3185, 10, -3 }, { -515, 10, -3 }, { 11297, 10, -4 }, { 37279, 10, -4 }, { -2313, 10, -4 }, { -1993, 10, -4 }, { -10563, 10, -4 }, { -16151, 10, -4 }, { 21473, 10, -4 }, { 41381, 10, -4 }, { 31737, 10, -4 }, { 9172, 10, -4 }, { 4734, 10, -3 }, { 32406, 10, -4 }, { 15748, 10, -4 }, { -1589, 10, -4 }, { 3414, 10, -4 }, { 39093, 10, -4 }, { 25673, 10, -4 }, { 6113, 10, -4 }, { -1418, 10, -3 }, { 1114, 10, -4 }, { -23737, 10, -4 }, { -2109, 10, -3 }, { -8742, 10, -4 }, { -41566, 10, -4 }, { -10826, 10, -4 }, { -14474, 10, -4 }, { -23792, 10, -4 }, { -8703, 10, -4 }, { -27344, 10, -4 }, { -12255, 10, -4 }, { -21575, 10, -4 }, { 26095, 10, -4 }, { 49589, 10, -4 }, { 3598, 10, -3 }, { 23442, 10, -4 }, { 18544, 10, -4 }, { 6465, 10, -4 }, { 53456, 10, -4 }, { 53939, 10, -4 }, { 33568, 10, -4 }, { 16706, 10, -4 }, { 5288, 10, -4 }, { 21389, 10, -4 }, { 48119, 10, -4 }, { 4196, 10, -3 }, { 3264, 10, -3 }, { 33384, 10, -4 }, { 20712, 10, -4 }, { 18266, 10, -4 }, { 3265, 10, -4 }, { 1622, 10, -3 }, { -16455, 10, -4 }, { 10935, 10, -4 }, { -669, 10, -3 }, { -44834, 10, -4 }, { -50222, 10, -4 }, { -28459, 10, -4 }, { -1483, 10, -4 }, { -34599, 10, -4 }, { -7781, 10, -4 } }, z { { -14502, 10, -4 }, { 21826, 10, -4 }, { -1496, 10, -3 }, { -976, 10, -4 }, { -5011, 10, -4 }, { 2171, 10, -4 }, { -1179, 10, -4 }, { 16011, 10, -4 }, { 6248, 10, -4 }, { 26255, 10, -4 }, { 23187, 10, -4 }, { 11426, 10, -4 }, { -6483, 10, -4 }, { -18495, 10, -4 }, { -9444, 10, -4 }, { -3716, 10, -4 }, { 1157, 10, -3 }, { 25359, 10, -4 }, { -6946, 10, -4 }, { 3236, 10, -4 }, { -31253, 10, -4 }, { -20382, 10, -4 }, { 15499, 10, -4 }, { -12765, 10, -4 }, { 1213, 10, -4 }, { -10199, 10, -4 }, { -2214, 10, -4 }, { 3649, 10, -4 }, { -9079, 10, -4 }, { 11188, 10, -4 }, { 457, 10, -3 }, { 104, 10, -2 }, { -7703, 10, -4 }, { 3959, 10, -4 }, { -14146, 10, -4 }, { -8315, 10, -4 }, { 8028, 10, -4 }, { -7994, 10, -4 }, { 2463, 10, -4 }, { -16825, 10, -4 }, { -12263, 10, -4 }, { -18052, 10, -4 }, { -1208, 10, -3 }, { 501, 10, -3 }, { -9124, 10, -4 }, { 32142, 10, -4 }, { 25134, 10, -4 }, { 3027, 10, -3 }, { -32832, 10, -4 }, { -30982, 10, -4 }, { -40014, 10, -4 }, { -22842, 10, -4 }, { -11203, 10, -4 }, { -28444, 10, -4 }, { 24621, 10, -4 }, { 15771, 10, -4 }, { -1909, 10, -3 }, { 5648, 10, -4 }, { 9914, 10, -4 }, { -17122, 10, -4 }, { -2829, 10, -4 }, { 19953, 10, -4 }, { -12582, 10, -4 }, { 8492, 10, -4 }, { -23711, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "026B4C9100000055" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 849443, 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 { 55977, 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 { "11093857 51 17613450251469199973", "11135609 149 18271791437065609325", "117089 54 18410572881561212565", "11828532 37 17604994913184281299", "11991303 11 17683260061729918188", "12293681 25 18198602390245642056", "12977781 61 18198601273775496672", "131258 38 16987710376077219702", "13782708 43 18411981351593289431", "15183329 4 17240198833124251755", "15320294 125 16773794823133138191", "15419009 47 18269559343385239777", "15629462 23 17986103016324445553", "16067689 391 18196077860003399671", "16993438 75 18124312696975869142", "18365409 1 17972884648416725389", "19301676 85 16681764260510629646", "19311894 1 18266178327560004265", "19315092 285 17489593338176726490", "19319366 153 16757751517516620464", "21133410 58 18339636854025624311", "23559900 14 18117560845784558675", "244849 19 18128230373091862976", "4015057 19 18339372971239538259", "4066623 53 18113611305016798524", "437795 70 18259981544618523637", "508180 173 17749102314874708965", "513532 50 18189886698720493658", "70251023 43 18412824715697771001" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68023, 10, -2 }, { 1605, 10, -2 }, { 63, 10, -1 }, { 236, 10, -2 }, { 93, 10, -1 }, { 513, 10, -2 }, { -31, 10, -2 }, { -2679, 10, -2 }, { 544, 10, -2 }, { -157, 10, -2 }, { 247, 10, -2 }, { 101, 10, -2 }, { 142, 10, -2 }, { 367, 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 { 145148, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3796, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 85, 3, 115, 192, 169, 75, 158, 71, 40, 190, 97, 51, 196, 27, 193, 180, 200, 179, 182, 50, 37, 167, 76, 16, 42, 99, 70, 178, 24, 104, 21, 48, 139, 90, 10, 46, 165, 189, 201, 160, 113, 122, 150, 105, 44, 131, 177, 84, 65, 111, 166, 157, 185, 93, 124, 163, 89, 35, 59, 31, 144, 110, 134, 107, 4, 155, 199, 19, 197, 175, 174, 188, 86, 94, 114, 154, 147, 126, 82, 153, 69, 54, 45, 121, 149, 118, 137, 103, 1, 151, 15, 143, 172, 80, 140, 66, 138, 32, 81, 162, 92, 64, 194, 127, 132, 74, 95, 23, 49, 61, 187, 173, 102, 168, 120, 91, 36, 106, 53, 79, 28, 141, 5, 198, 145, 87, 123, 159, 164, 67, 11, 117, 63, 6, 116, 148, 57, 170, 100, 195, 78, 72, 55, 156, 83, 171, 133, 186, 13, 47, 34, 17, 8, 128, 60, 130, 77, 33, 43, 30, 119, 129, 96, 109, 29, 108, 41, 176, 18, 39, 142, 191, 9, 184, 136, 25, 152, 20, 58, 68, 183, 22, 14, 26, 73, 12, 101, 52, 88, 2, 125, 181, 146, 112, 56, 38, 7, 161, 98, 135, 62 } } } } }, 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 -0.42", "11 -0.23", "12 0.36", "15 0.44", "16 0.3", "17 0.57", "19 -0.14", "2 -0.57", "20 0.57", "23 0.32", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.56", "3 -0.36", "30 0.46", "31 0.05", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.19", "4 -0.36", "45 0.37", "5 -0.57", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.73", "8 0.58", "9 -0.71" } }, { 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 { 126, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 14 21 22 hydrophobe", "3 9 11 30 cation", "5 3 4 26 27 29 rings", "5 8 9 10 11 30 rings", "6 19 24 25 26 27 28 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 36, 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 2 } } }