PC-Compounds ::= { { id { id cid 53053405 }, 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 }, element { s, o, 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, 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, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 2, 3, 6, 14, 17, 19, 26, 27, 9, 10, 11, 12, 13, 15, 19, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 15, 36, 37, 16, 38, 39, 17, 18, 40, 41, 20, 42, 43, 44, 21, 45, 46, 47, 22, 23, 24, 48, 25, 49, 26, 50, 26, 51, 52, 53, 54 }, order { double, double, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -55184, 10, -4 }, { -5258, 10, -3 }, { -66374, 10, -4 }, { 23046, 10, -4 }, { 74666, 10, -4 }, { -40899, 10, -4 }, { -1674, 10, -3 }, { 16968, 10, -4 }, { -41382, 10, -4 }, { -28227, 10, -4 }, { -29209, 10, -4 }, { -16307, 10, -4 }, { -5131, 10, -4 }, { -56176, 10, -4 }, { 73, 10, -2 }, { -68318, 10, -4 }, { 10951, 10, -4 }, { -69299, 10, -4 }, { 25974, 10, -4 }, { 4921, 10, -4 }, { 38488, 10, -4 }, { 42486, 10, -4 }, { 46646, 10, -4 }, { 54638, 10, -4 }, { 58799, 10, -4 }, { 62795, 10, -4 }, { 78149, 10, -4 }, { -41301, 10, -4 }, { -50461, 10, -4 }, { -27763, 10, -4 }, { -27635, 10, -4 }, { -29716, 10, -4 }, { -29593, 10, -4 }, { -7181, 10, -4 }, { -16292, 10, -4 }, { -6794, 10, -4 }, { -3392, 10, -4 }, { -57051, 10, -4 }, { -47076, 10, -4 }, { -67804, 10, -4 }, { -77478, 10, -4 }, { -60447, 10, -4 }, { -70227, 10, -4 }, { -78087, 10, -4 }, { -481, 10, -3 }, { 11396, 10, -4 }, { 3446, 10, -4 }, { 36284, 10, -4 }, { 43891, 10, -4 }, { 57131, 10, -4 }, { 65117, 10, -4 }, { 87883, 10, -4 }, { 79369, 10, -4 }, { 71046, 10, -4 } }, y { { 11509, 10, -4 }, { 25523, 10, -4 }, { 4666, 10, -4 }, { -16879, 10, -4 }, { 18333, 10, -4 }, { 2616, 10, -4 }, { -12773, 10, -4 }, { -8602, 10, -4 }, { -11821, 10, -4 }, { 8979, 10, -4 }, { -18979, 10, -4 }, { 142, 10, -3 }, { -19879, 10, -4 }, { 9103, 10, -4 }, { -1716, 10, -3 }, { 16109, 10, -4 }, { -2221, 10, -3 }, { 13899, 10, -4 }, { -8843, 10, -4 }, { -31524, 10, -4 }, { -1845, 10, -4 }, { 6667, 10, -4 }, { -3569, 10, -4 }, { 13456, 10, -4 }, { 322, 10, -3 }, { 11733, 10, -4 }, { 26853, 10, -4 }, { -13074, 10, -4 }, { -16425, 10, -4 }, { 19355, 10, -4 }, { 8917, 10, -4 }, { -18813, 10, -4 }, { -29475, 10, -4 }, { 6164, 10, -4 }, { 2523, 10, -4 }, { -3073, 10, -3 }, { -17498, 10, -4 }, { -1592, 10, -4 }, { 13028, 10, -4 }, { 2687, 10, -3 }, { 12441, 10, -4 }, { 17794, 10, -4 }, { 3247, 10, -4 }, { 19037, 10, -4 }, { -35118, 10, -4 }, { -40219, 10, -4 }, { -26641, 10, -4 }, { 8157, 10, -4 }, { -10111, 10, -4 }, { 19906, 10, -4 }, { 1837, 10, -4 }, { 31286, 10, -4 }, { 21194, 10, -4 }, { 35122, 10, -4 } }, z { { 6598, 10, -4 }, { 9053, 10, -4 }, { 12694, 10, -4 }, { -10981, 10, -4 }, { -3911, 10, -4 }, { 9776, 10, -4 }, { 7247, 10, -4 }, { 9169, 10, -4 }, { 6104, 10, -4 }, { 5182, 10, -4 }, { 1194, 10, -3 }, { 11037, 10, -4 }, { 12594, 10, -4 }, { -10952, 10, -4 }, { 4547, 10, -4 }, { -16821, 10, -4 }, { -7685, 10, -4 }, { -31823, 10, -4 }, { -392, 10, -4 }, { -17278, 10, -4 }, { -1301, 10, -4 }, { 9001, 10, -4 }, { -12484, 10, -4 }, { 8121, 10, -4 }, { -13366, 10, -4 }, { -3063, 10, -4 }, { 6994, 10, -4 }, { -4771, 10, -4 }, { 1013, 10, -3 }, { 8641, 10, -4 }, { -5754, 10, -4 }, { 2291, 10, -3 }, { 8781, 10, -4 }, { 7252, 10, -4 }, { 21966, 10, -4 }, { 1215, 10, -3 }, { 23168, 10, -4 }, { -12974, 10, -4 }, { -15551, 10, -4 }, { -1479, 10, -3 }, { -12042, 10, -4 }, { -36951, 10, -4 }, { -34171, 10, -4 }, { -35845, 10, -4 }, { -13799, 10, -4 }, { -18772, 10, -4 }, { -2696, 10, -3 }, { 17809, 10, -4 }, { -20716, 10, -4 }, { 16477, 10, -4 }, { -22098, 10, -4 }, { 465, 10, -3 }, { 16292, 10, -4 }, { 8066, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032987DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 480383, 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 { 40613, 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 { "10006869 2 18188478091698322768", "10554248 39 18338507530617824998", "10693767 8 16486420859149405214", "10883706 17 13973970896319448436", "117089 54 11887371652198281533", "11823591 26 18342451556773897782", "12760667 363 9511460009550882497", "13402501 40 18413113874598178408", "13530399 1 17824550902059022620", "13673619 4 9871750186926905754", "13685833 64 8430315714889990242", "13690498 29 17059482089035274255", "13782708 43 9943518592447930965", "13911987 19 17489316303863545594", "14123256 34 10952050060962864308", "14251764 30 12823285815305463021", "14528608 73 17846498106217081739", "14950920 106 12902133980593445317", "15183329 4 15410902855470840092", "15238133 3 15357994312792509607", "17980427 23 18041850621957286599", "19246450 95 12901810689709594143", "195137 95 17603855685440063812", "20281389 69 18113623378037687035", "20511986 3 18113049437279084771", "20567600 254 18333449828690144618", "21033648 29 17022621936207253415", "21095086 4 12535051084247382909", "21196832 93 14476380699325874917", "21521239 73 16415483731810609574", "21585483 132 14475584520771474572", "22288116 15 16845288384537206309", "25269216 80 17489577975711165437", "2748736 6 18260825965005982821", "2838139 119 18342458097365329498", "3103668 31 17771332360686878751", "312425 54 12973891394587285577", "393628 179 18271514386407257456", "393628 194 18411427223640506413", "439807 62 11815626263084188764", "465052 167 11458423562062810034", "5283384 27 18261386749968729149", "5372103 7 18187632571588922229", "54039377 194 9007066777435233024", "543368 44 18412830153907258457", "5470011 282 13398632771141995488", "6327066 14 18343585174668126660", "636775 8 11887678411757953432", "8863177 126 10375571712310317637", "999808 66 10375870788189698581" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52108, 10, -2 }, { 2189, 10, -2 }, { 287, 10, -2 }, { 19, 10, -1 }, { 39, 10, -1 }, { 69, 10, -2 }, { 13, 10, -1 }, { -2277, 10, -2 }, { 544, 10, -2 }, { 64, 10, -2 }, { 41, 10, -2 }, { -32, 10, -1 }, { -21, 10, -2 }, { 268, 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 { 1076431, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 302, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 85, 68, 49, 84, 94, 82, 81, 76, 41, 55, 102, 21, 37, 71, 10, 86, 80, 98, 59, 27, 77, 51, 92, 67, 88, 72, 24, 53, 60, 104, 65, 87, 57, 26, 96, 15, 34, 93, 48, 91, 69, 90, 58, 22, 56, 25, 7, 32, 33, 75, 101, 29, 79, 73, 103, 35, 28, 39, 70, 19, 45, 30, 8, 95, 16, 47, 42, 50, 9, 11, 97, 62, 13, 106, 20, 99, 54, 74, 64, 52, 40, 6, 107, 89, 18, 63, 23, 3, 12, 61, 36, 14, 78, 100, 38, 4, 2, 31, 105, 43, 66, 83, 17, 46, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.33", "10 0.36", "11 0.27", "12 0.27", "13 0.45", "14 0.11", "15 0.05", "17 -0.04", "19 0.43", "2 -0.65", "20 0.18", "21 0.05", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "3 -0.65", "4 -0.28", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "6 -0.85", "7 -0.81", "8 -0.57", "9 0.36" } }, { 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 { 82, 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 { "8", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 cation", "5 4 8 15 17 19 rings", "6 21 22 23 24 25 26 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 } } }