PC-Compounds ::= { { id { id cid 67828449 }, 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 }, element { s, f, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 6, 8, 19, 9, 11, 13, 21, 6, 7, 9, 8, 15, 16, 22, 23, 12, 13, 14, 12, 17, 24, 25, 26, 18, 27, 19, 28, 20, 29, 18, 30, 31, 20, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, 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 }, conformers { { x { { -20656, 10, -4 }, { -67436, 10, -4 }, { 8957, 10, -4 }, { 56405, 10, -4 }, { -22067, 10, -4 }, { -14202, 10, -4 }, { -34267, 10, -4 }, { -35406, 10, -4 }, { -411, 10, -4 }, { 45469, 10, -4 }, { 22201, 10, -4 }, { 31966, 10, -4 }, { 55905, 10, -4 }, { 49209, 10, -4 }, { -45276, 10, -4 }, { -47139, 10, -4 }, { 25941, 10, -4 }, { 39445, 10, -4 }, { -56988, 10, -4 }, { -57885, 10, -4 }, { 66234, 10, -4 }, { 948, 10, -4 }, { 789, 10, -4 }, { 28994, 10, -4 }, { 53522, 10, -4 }, { 65738, 10, -4 }, { 59689, 10, -4 }, { -44688, 10, -4 }, { -47911, 10, -4 }, { 18934, 10, -4 }, { 42369, 10, -4 }, { -67061, 10, -4 }, { 63938, 10, -4 }, { 76183, 10, -4 }, { 6616, 10, -3 } }, y { { 7033, 10, -4 }, { -12456, 10, -4 }, { 3279, 10, -4 }, { -20083, 10, -4 }, { 4707, 10, -4 }, { 8337, 10, -4 }, { 503, 10, -4 }, { 1052, 10, -4 }, { 13388, 10, -4 }, { 62, 10, -4 }, { 6326, 10, -4 }, { -3042, 10, -4 }, { -9952, 10, -4 }, { 12535, 10, -4 }, { -4143, 10, -4 }, { -2871, 10, -4 }, { 18799, 10, -4 }, { 21903, 10, -4 }, { -8064, 10, -4 }, { -7429, 10, -4 }, { -29887, 10, -4 }, { 22368, 10, -4 }, { 15971, 10, -4 }, { -12749, 10, -4 }, { -14397, 10, -4 }, { -5167, 10, -4 }, { 15088, 10, -4 }, { -4679, 10, -4 }, { -2401, 10, -4 }, { 26582, 10, -4 }, { 31614, 10, -4 }, { -10511, 10, -4 }, { -3482, 10, -3 }, { -25349, 10, -4 }, { -37402, 10, -4 } }, z { { -15972, 10, -4 }, { 12703, 10, -4 }, { -2115, 10, -4 }, { 4047, 10, -4 }, { 9677, 10, -4 }, { -186, 10, -4 }, { 4584, 10, -4 }, { -9341, 10, -4 }, { 1564, 10, -4 }, { -2294, 10, -4 }, { -519, 10, -4 }, { -3908, 10, -4 }, { -5923, 10, -4 }, { 2709, 10, -4 }, { 12104, 10, -4 }, { -15983, 10, -4 }, { 4484, 10, -4 }, { 6096, 10, -4 }, { 5557, 10, -4 }, { -8306, 10, -4 }, { 1019, 10, -4 }, { -4607, 10, -4 }, { 12168, 10, -4 }, { -7801, 10, -4 }, { -15669, 10, -4 }, { -6806, 10, -4 }, { 4036, 10, -4 }, { 22937, 10, -4 }, { -26802, 10, -4 }, { 7297, 10, -4 }, { 9987, 10, -4 }, { -13246, 10, -4 }, { -8475, 10, -4 }, { 605, 10, -4 }, { 896, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040AFAE100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 543856, 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 { 30519, 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 { "10912923 1 17346598624746254809", "12107183 9 16912875170880832115", "12236239 1 17489872678327440405", "12523318 42 13829553393700108269", "12596602 18 12607401087583832990", "12616971 3 17632574963427361029", "13073987 5 18342738499239013568", "13533116 47 18343020012854163912", "13668630 136 18114183025198609602", "13685833 64 18410293597450371402", "13782708 43 18187361000379371526", "13862211 1 18342454803737583654", "13911852 28 18196932167985536350", "13955234 65 18270956968788165344", "14123256 34 18341054004660113094", "1420 363 18186802508607024769", "14251764 18 17775564256661149748", "14341114 328 17060062579049146973", "14528608 73 13406797735482628508", "14848160 23 18260265261130046623", "14849402 71 17131258191132796344", "155225 6 11022948792054390770", "17844677 252 18412265034046280389", "17857418 61 17917706911564206484", "17870717 6 17022903445812299019", "1813 80 18200888343154163556", "18222031 100 17022903458454855108", "19377110 9 17346311614141983192", "19489759 90 16370716054949698301", "200 152 18343580759236414285", "20028762 73 17988921146420855390", "20621476 21 17822020843180070931", "20645477 70 18409445878412153140", "21033650 10 16081930313203123972", "21150785 3 16877950451424884678", "21267235 1 18202008699217439084", "21344244 181 18041286525284910762", "21365058 113 17749398057205283196", "21682296 61 18409731724932660079", "220451 1 17988364883066316541", "22061861 79 18259700099115604086", "22849339 104 15792028808289099931", "2297311 6 17168144542480040437", "2303208 19 18040999557181456411", "23081809 10 18201723967780285769", "23522609 53 18054260750003728488", "23559900 14 17458348571562199764", "23569914 152 17326576265023572607", "239999 70 17895191147433255784", "270888 7 9150588207794241058", "29717793 49 17095244713802720788", "33532 11 18410857689844501187", "34797466 226 17023191564861070844", "351380 3 18201999927923776638", "46194498 28 17676204702268769428", "465052 167 18341897372975263502", "5104073 3 17704072906067661976", "531348 171 18342730789967474037", "5364581 5 13253923871892370747", "542803 24 16630530669382808525", "559249 180 18201435827436013117", "5718773 13 18190737541129045458", "5758199 1 17702939392176164872", "59755656 215 17386001762874153778", "8863177 126 18335425698741809738" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41203, 10, -2 }, { 1828, 10, -2 }, { 205, 10, -2 }, { 121, 10, -2 }, { 71, 10, -2 }, { 77, 10, -2 }, { 2, 10, -1 }, { 1194, 10, -2 }, { -178, 10, -2 }, { 504, 10, -2 }, { -38, 10, -2 }, { -194, 10, -2 }, { 7, 10, -2 }, { 68, 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 { 879093, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2323, 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, 90, 105, 91, 12, 131, 111, 58, 83, 66, 47, 104, 123, 94, 59, 40, 25, 55, 72, 17, 74, 22, 50, 38, 49, 92, 99, 53, 107, 20, 109, 31, 73, 36, 51, 41, 81, 2, 106, 134, 84, 101, 43, 119, 110, 93, 122, 6, 56, 29, 30, 3, 108, 45, 89, 26, 24, 127, 76, 11, 16, 23, 79, 75, 33, 117, 85, 87, 86, 129, 27, 100, 126, 48, 102, 13, 120, 121, 46, 78, 44, 96, 18, 112, 98, 68, 28, 61, 135, 113, 57, 62, 116, 70, 124, 19, 10, 67, 42, 60, 97, 82, 8, 80, 5, 54, 130, 32, 69, 35, 52, 118, 63, 7, 15, 103, 95, 128, 64, 77, 65, 9, 132, 4, 71, 114, 39, 125, 34, 14, 133, 37, 21, 115, 88 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 -0.14", "11 0.08", "12 -0.15", "13 0.42", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.19", "20 -0.15", "21 0.28", "24 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 -0.56", "5 -0.57", "6 0.2", "7 0.23", "8 0.04", "9 0.46" } }, { 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 { 5, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 6 7 8 rings", "6 10 11 12 14 17 18 rings", "6 7 8 15 16 19 20 rings" } } }, count { heavy-atom 21, 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 1 } } }