PC-Compounds ::= { { id { id cid 5281881 }, 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 }, element { s, f, f, f, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 20, 21, 30, 30, 30, 15, 50, 8, 9, 12, 10, 11, 13, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 14, 39, 40, 15, 41, 42, 16, 43, 44, 45, 46, 17, 47, 18, 19, 20, 22, 21, 23, 25, 26, 24, 48, 28, 49, 27, 30, 27, 51, 29, 52, 53, 29, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 14, lbottom 47, right 17, rtop 18, rbottom 19, parity same, type planar } }, 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 }, conformers { { x { { 45276, 10, -4 }, { 14, 10, -4 }, { -1166, 10, -4 }, { -12884, 10, -4 }, { -86548, 10, -4 }, { -25333, 10, -4 }, { -53915, 10, -4 }, { -31018, 10, -4 }, { -3425, 10, -3 }, { -45006, 10, -4 }, { -48232, 10, -4 }, { -12011, 10, -4 }, { -67245, 10, -4 }, { -2531, 10, -4 }, { -7357, 10, -3 }, { 11209, 10, -4 }, { 2247, 10, -3 }, { 21508, 10, -4 }, { 35624, 10, -4 }, { 31486, 10, -4 }, { 46594, 10, -4 }, { 11154, 10, -4 }, { 37575, 10, -4 }, { 10531, 10, -4 }, { 30729, 10, -4 }, { 59069, 10, -4 }, { 20279, 10, -4 }, { 50045, 10, -4 }, { 60767, 10, -4 }, { -621, 10, -4 }, { -31469, 10, -4 }, { -25138, 10, -4 }, { -30235, 10, -4 }, { -34981, 10, -4 }, { -44318, 10, -4 }, { -48518, 10, -4 }, { -54639, 10, -4 }, { -4771, 10, -3 }, { -12409, 10, -4 }, { -8058, 10, -4 }, { -66981, 10, -4 }, { -73747, 10, -4 }, { -5892, 10, -4 }, { -3063, 10, -4 }, { -74618, 10, -4 }, { -68166, 10, -4 }, { 11701, 10, -4 }, { 4077, 10, -4 }, { 29464, 10, -4 }, { -8552, 10, -3 }, { 38286, 10, -4 }, { 67621, 10, -4 }, { 19959, 10, -4 }, { 51377, 10, -4 }, { 70469, 10, -4 } }, y { { -2634, 10, -4 }, { -49398, 10, -4 }, { -36961, 10, -4 }, { -31891, 10, -4 }, { -8, 10, -3 }, { 142, 10, -2 }, { 13802, 10, -4 }, { 10582, 10, -4 }, { 2346, 10, -3 }, { 4534, 10, -4 }, { 17399, 10, -4 }, { 20002, 10, -4 }, { 8015, 10, -4 }, { 985, 10, -3 }, { 5368, 10, -4 }, { 15561, 10, -4 }, { 8183, 10, -4 }, { -6237, 10, -4 }, { 14939, 10, -4 }, { -12049, 10, -4 }, { 10618, 10, -4 }, { -144, 10, -2 }, { 25243, 10, -4 }, { -27938, 10, -4 }, { -25651, 10, -4 }, { 16865, 10, -4 }, { -33543, 10, -4 }, { 31346, 10, -4 }, { 27196, 10, -4 }, { -36382, 10, -4 }, { 1929, 10, -3 }, { 2831, 10, -4 }, { 25567, 10, -4 }, { 33044, 10, -4 }, { -5085, 10, -4 }, { 2523, 10, -4 }, { 24815, 10, -4 }, { 8633, 10, -4 }, { 29182, 10, -4 }, { 22806, 10, -4 }, { -1247, 10, -4 }, { 14925, 10, -4 }, { 7365, 10, -4 }, { 1267, 10, -4 }, { 14604, 10, -4 }, { -1936, 10, -4 }, { 26223, 10, -4 }, { -1097, 10, -3 }, { 28617, 10, -4 }, { -8442, 10, -4 }, { -30272, 10, -4 }, { 13731, 10, -4 }, { -44052, 10, -4 }, { 39315, 10, -4 }, { 31947, 10, -4 } }, z { { -1593, 10, -3 }, { 12, 10, -2 }, { 18929, 10, -4 }, { 1326, 10, -4 }, { 7538, 10, -4 }, { -6806, 10, -4 }, { -2477, 10, -4 }, { 6237, 10, -4 }, { -13896, 10, -4 }, { 4611, 10, -4 }, { -15524, 10, -4 }, { -5233, 10, -4 }, { -4037, 10, -4 }, { 1137, 10, -4 }, { 9532, 10, -4 }, { 2634, 10, -4 }, { 2103, 10, -4 }, { -1424, 10, -4 }, { 3724, 10, -4 }, { -9479, 10, -4 }, { -3969, 10, -4 }, { 3457, 10, -4 }, { 13091, 10, -4 }, { 119, 10, -4 }, { -12831, 10, -4 }, { -2497, 10, -4 }, { -806, 10, -3 }, { 14526, 10, -4 }, { 6705, 10, -4 }, { 5294, 10, -4 }, { 12916, 10, -4 }, { 11231, 10, -4 }, { -23882, 10, -4 }, { -8576, 10, -4 }, { -651, 10, -4 }, { 14773, 10, -4 }, { -20448, 10, -4 }, { -22124, 10, -4 }, { 79, 10, -3 }, { -15089, 10, -4 }, { -9935, 10, -4 }, { -9561, 10, -4 }, { 11233, 10, -4 }, { -558, 10, -3 }, { 15315, 10, -4 }, { 15588, 10, -4 }, { 4729, 10, -4 }, { 10933, 10, -4 }, { 19502, 10, -4 }, { 2681, 10, -4 }, { -19146, 10, -4 }, { -8445, 10, -4 }, { -10797, 10, -4 }, { 21784, 10, -4 }, { 7811, 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 "0050985900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 830363, 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 { 40627, 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 { "10074138 170 17974823354331382776", "10165383 225 18410860988759361788", "10169797 241 18261962821437974435", "10316853 100 18335990838737811117", "1100329 8 18338508635484560682", "11991303 11 18187929538427824694", "12596602 18 17918000452032798073", "12597179 24 18341326782116571816", "12645989 146 8286204950636497409", "12730499 353 18412263921997585468", "13402501 40 18334021583975382299", "13533116 47 18131632245246775337", "13540713 4 17985552397976251712", "1361 2 18409451388633894713", "13617811 41 18187375332975740165", "13692114 37 18268705198120716271", "14068700 686 18261669260476176853", "16114785 44 17554591165673329972", "18608769 82 18410014381795386843", "19319366 153 18342730793471306502", "19427546 62 18339641252008194924", "20775438 99 18201146698691185414", "21049683 118 18193813016473659232", "21197605 99 18340488962783539287", "21344244 181 17988657250476034758", "21360443 126 18262804089170731628", "21521721 280 18342178881795007713", "22149856 69 18263098656247698785", "22224240 67 18411416254562375849", "22956985 138 17534890893505372450", "23516275 137 17131014034546814871", "23559900 14 17831564389160191725", "239999 70 18200309896979181094", "4073 2 18335706001788521513", "4093350 32 17060346201398852901", "4340502 62 18411698794395492436", "437795 51 18343026592290543069", "469060 322 17676754479277821711", "484989 97 18336562525082610510", "59520757 100 18042129919560028139", "6669772 16 18413668002857318894", "7399639 24 18187918431352779837", "86090 222 18336274474199129089", "9658208 31 18337677511661371380", "9777508 108 18124306362410894432" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58358, 10, -2 }, { 1656, 10, -2 }, { 502, 10, -2 }, { 133, 10, -2 }, { 311, 10, -1 }, { 661, 10, -2 }, { -9, 10, -2 }, { -1389, 10, -2 }, { 127, 10, -2 }, { -431, 10, -2 }, { 109, 10, -2 }, { -11, 10, -2 }, { -9, 10, -2 }, { 305, 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 { 1238776, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3294, 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 { 2, 10, 17, 21, 13, 22, 6, 12, 23, 18, 7, 9, 19, 3, 20, 16, 4, 15, 5, 14, 8, 1, 11 } } } } }, 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 -0.2", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "14 0.14", "15 0.28", "16 -0.29", "17 -0.06", "18 0.03", "19 0.03", "2 -0.34", "20 0.1", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 1.16", "4 -0.34", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.81", "7 -0.81", "8 0.27", "9 0.27" } }, { 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 { 74, 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 5 acceptor", "1 5 donor", "1 6 cation", "1 7 cation", "6 1 17 18 19 20 21 rings", "6 18 20 22 24 25 27 rings", "6 19 21 23 26 28 29 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }