PC-Compounds ::= { { id { id cid 11503439 }, 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 }, element { cl, s, 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, 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, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 31, 18, 24, 15, 23, 51, 23, 11, 13, 14, 9, 15, 41, 22, 24, 10, 11, 32, 12, 33, 34, 35, 36, 13, 37, 38, 39, 40, 16, 17, 18, 19, 42, 20, 43, 22, 21, 23, 21, 44, 45, 25, 26, 46, 47, 48, 27, 28, 29, 49, 30, 50, 31, 52, 31, 53 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 32, parity any, 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 }, conformers { { x { { 63571, 10, -4 }, { 16111, 10, -4 }, { 2343, 10, -4 }, { -17733, 10, -4 }, { -32332, 10, -4 }, { -33486, 10, -4 }, { -799, 10, -3 }, { 38388, 10, -4 }, { -21254, 10, -4 }, { -24016, 10, -4 }, { -31901, 10, -4 }, { -2563, 10, -3 }, { -36221, 10, -4 }, { -38318, 10, -4 }, { 3171, 10, -4 }, { -31433, 10, -4 }, { -5021, 10, -3 }, { 16001, 10, -4 }, { -36258, 10, -4 }, { -55035, 10, -4 }, { -48059, 10, -4 }, { 28346, 10, -4 }, { -28984, 10, -4 }, { 331, 10, -2 }, { 32089, 10, -4 }, { 40489, 10, -4 }, { 54239, 10, -4 }, { 33865, 10, -4 }, { 61379, 10, -4 }, { 41006, 10, -4 }, { 54762, 10, -4 }, { -21705, 10, -4 }, { -15952, 10, -4 }, { -33229, 10, -4 }, { -41546, 10, -4 }, { -29131, 10, -4 }, { -28345, 10, -4 }, { -16022, 10, -4 }, { -36067, 10, -4 }, { -46162, 10, -4 }, { -6797, 10, -4 }, { -22163, 10, -4 }, { -55992, 10, -4 }, { -64241, 10, -4 }, { -51989, 10, -4 }, { 42864, 10, -4 }, { 29495, 10, -4 }, { 26976, 10, -4 }, { 59612, 10, -4 }, { 23243, 10, -4 }, { -12904, 10, -4 }, { 72095, 10, -4 }, { 35736, 10, -4 } }, y { { -41988, 10, -4 }, { 7112, 10, -4 }, { 41549, 10, -4 }, { -29116, 10, -4 }, { -46341, 10, -4 }, { 9251, 10, -4 }, { 22909, 10, -4 }, { 17878, 10, -4 }, { 28686, 10, -4 }, { 36224, 10, -4 }, { 17957, 10, -4 }, { 26607, 10, -4 }, { 15966, 10, -4 }, { -3703, 10, -4 }, { 29978, 10, -4 }, { -12697, 10, -4 }, { -8106, 10, -4 }, { 22871, 10, -4 }, { -25605, 10, -4 }, { -21014, 10, -4 }, { -29763, 10, -4 }, { 2711, 10, -3 }, { -34736, 10, -4 }, { 6963, 10, -4 }, { 40213, 10, -4 }, { -4907, 10, -4 }, { -4154, 10, -4 }, { -17108, 10, -4 }, { -15624, 10, -4 }, { -28578, 10, -4 }, { -27835, 10, -4 }, { 35882, 10, -4 }, { 43327, 10, -4 }, { 42084, 10, -4 }, { 22745, 10, -4 }, { 12261, 10, -4 }, { 32205, 10, -4 }, { 21728, 10, -4 }, { 8811, 10, -4 }, { 20598, 10, -4 }, { 13575, 10, -4 }, { -9314, 10, -4 }, { -1519, 10, -4 }, { -24243, 10, -4 }, { -39776, 10, -4 }, { 40756, 10, -4 }, { 4833, 10, -3 }, { 41904, 10, -4 }, { 5254, 10, -4 }, { -18428, 10, -4 }, { -35349, 10, -4 }, { -14898, 10, -4 }, { -38042, 10, -4 } }, z { { 12755, 10, -4 }, { 369, 10, -4 }, { -10912, 10, -4 }, { -19706, 10, -4 }, { -17094, 10, -4 }, { 6865, 10, -4 }, { -2341, 10, -4 }, { -712, 10, -3 }, { -235, 10, -3 }, { 1068, 10, -3 }, { -4891, 10, -4 }, { 22422, 10, -4 }, { 19611, 10, -4 }, { 4704, 10, -4 }, { -6755, 10, -4 }, { -3663, 10, -4 }, { 10829, 10, -4 }, { -5821, 10, -4 }, { -5825, 10, -4 }, { 8669, 10, -4 }, { 342, 10, -4 }, { -9292, 10, -4 }, { -14499, 10, -4 }, { -205, 10, -3 }, { -15005, 10, -4 }, { 1546, 10, -4 }, { 3724, 10, -4 }, { 2831, 10, -4 }, { 7194, 10, -4 }, { 6301, 10, -4 }, { 8482, 10, -4 }, { -10618, 10, -4 }, { 12849, 10, -4 }, { 9577, 10, -4 }, { -7024, 10, -4 }, { -13845, 10, -4 }, { 31443, 10, -4 }, { 24494, 10, -4 }, { 27927, 10, -4 }, { 19323, 10, -4 }, { 1493, 10, -4 }, { -8242, 10, -4 }, { 17263, 10, -4 }, { 13443, 10, -4 }, { -1216, 10, -4 }, { -16874, 10, -4 }, { -8135, 10, -4 }, { -24535, 10, -4 }, { 281, 10, -3 }, { 1011, 10, -4 }, { -25542, 10, -4 }, { 887, 10, -3 }, { 7213, 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 "00AF874F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 856034, 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 { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319688 45 18046902681083351008", "10462674 125 16549684786737621222", "10483366 6 18119508983243053789", "10622 236 18410570734141023323", "10928967 22 18265634206357398516", "11069576 57 18045218490597894212", "11409948 35 18118125999816800323", "11552529 35 18272368676502234360", "11963148 33 17827075105361264506", "12107183 9 18338245860362946825", "12174731 88 18337386041710902042", "12218070 45 18342446025056831586", "12422481 6 17916861293319631342", "13165053 137 17760634877205335275", "14026016 164 18411133662662397578", "14114206 34 16588589690962063440", "14117953 113 18267584594578800917", "14178184 131 17905877094949432226", "14279260 333 17461721689159973738", "14429380 30 18260270733256407986", "14747282 125 17552087194881345311", "14950920 106 17917428700937293024", "15250474 111 18339927111898010484", "15361156 5 17677912149168807532", "15537594 2 18051427454603884061", "16628084 112 18337951324907712063", "16728300 4 18337967774553016419", "17492 89 18334577957642822416", "19301676 85 17973151834606453455", "19319366 153 17689722282118393925", "20775530 9 18337663208845347193", "208703 8 18260264144291545819", "21049683 118 15692420562990726657", "21585480 29 18056739122437429346", "229767 44 18198062482485516235", "3146121 3 18408316693578314802", "3246872 21 18267020737939107662", "4017518 198 17838329688431968735", "437795 96 17690560780183846814", "4440575 13 18199180883606436927", "463206 1 17979924031405764195", "484985 159 18189890912310328781", "50080093 196 18334857195216788354", "56633871 153 18264497173869197793", "6058803 2 18265074516327411368", "6201460 15 18339360884933093358", "7970288 3 18264208178710680875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61113, 10, -2 }, { 1461, 10, -2 }, { 696, 10, -2 }, { 158, 10, -2 }, { 1253, 10, -2 }, { 61, 10, -2 }, { -15, 10, -2 }, { 1592, 10, -2 }, { -512, 10, -2 }, { -25, 10, -2 }, { 212, 10, -2 }, { -118, 10, -2 }, { 4, 10, -2 }, { -53, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1304918, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3415, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 73, 109, 89, 86, 97, 88, 26, 159, 11, 155, 129, 128, 180, 117, 130, 60, 64, 141, 153, 2, 85, 172, 77, 49, 119, 101, 43, 135, 23, 93, 46, 125, 152, 22, 87, 103, 63, 145, 167, 118, 20, 57, 144, 165, 81, 160, 13, 161, 106, 174, 67, 7, 31, 50, 102, 78, 18, 176, 65, 158, 70, 171, 99, 91, 27, 147, 94, 12, 56, 37, 120, 9, 30, 44, 143, 28, 95, 108, 90, 5, 92, 181, 114, 71, 58, 138, 166, 164, 32, 136, 154, 126, 150, 121, 116, 3, 112, 122, 115, 52, 178, 104, 48, 82, 34, 61, 140, 134, 156, 173, 19, 151, 148, 62, 100, 55, 139, 15, 45, 35, 41, 177, 47, 25, 183, 170, 4, 110, 21, 24, 6, 16, 75, 179, 38, 84, 80, 42, 111, 54, 168, 96, 66, 72, 10, 69, 53, 74, 8, 124, 40, 51, 182, 123, 113, 146, 36, 98, 175, 149, 79, 83, 14, 39, 33, 133, 162, 137, 68, 17, 29, 131, 76, 142, 127, 107, 169, 59, 157, 105, 132, 163 } } } } }, 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 -0.18", "11 0.37", "13 0.37", "14 0.1", "15 0.71", "16 -0.15", "17 -0.15", "18 -0.05", "19 0.09", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.05", "23 0.63", "24 0.33", "25 0.18", "26 0.05", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.18", "4 -0.65", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.5", "52 0.15", "53 0.15", "6 -0.84", "7 -0.73", "8 -0.57", "9 0.3" } }, { 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 { 72, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "3 4 5 23 anion", "5 2 8 18 22 24 rings", "6 14 16 17 19 20 21 rings", "6 26 27 28 29 30 31 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }