PC-Compounds ::= { { id { id cid 69911193 }, 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 }, element { o, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 10, 7, 33, 34, 10, 13, 35, 19, 20, 26, 27, 7, 8, 28, 29, 10, 30, 9, 31, 32, 11, 12, 14, 36, 15, 37, 16, 19, 17, 38, 17, 39, 18, 40, 41, 20, 21, 42, 43, 22, 44, 23, 45, 24, 25, 26, 46, 27, 47, 48, 49 }, order { double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 6, bottom 10, below 30, parity clockwise, type tetrahedral }, planar { left 21, ltop 18, lbottom 44, right 22, rtop 23, rbottom 45, parity any, 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 }, conformers { { x { { -30676, 10, -4 }, { -3478, 10, -3 }, { -13288, 10, -4 }, { 6854, 10, -4 }, { 7629, 10, -3 }, { -50193, 10, -4 }, { -3565, 10, -3 }, { -51925, 10, -4 }, { -4762, 10, -3 }, { -26383, 10, -4 }, { -56772, 10, -4 }, { -34488, 10, -4 }, { -2112, 10, -4 }, { -52793, 10, -4 }, { -30508, 10, -4 }, { 10484, 10, -4 }, { -39661, 10, -4 }, { 21268, 10, -4 }, { -3387, 10, -4 }, { 18947, 10, -4 }, { 34544, 10, -4 }, { 37286, 10, -4 }, { 5075, 10, -3 }, { 61957, 10, -4 }, { 52299, 10, -4 }, { 7439, 10, -3 }, { 65165, 10, -4 }, { -54125, 10, -4 }, { -56434, 10, -4 }, { -32092, 10, -4 }, { -46724, 10, -4 }, { -62533, 10, -4 }, { -25327, 10, -4 }, { -40908, 10, -4 }, { -11306, 10, -4 }, { -67024, 10, -4 }, { -2728, 10, -3 }, { -59917, 10, -4 }, { -20293, 10, -4 }, { 11606, 10, -4 }, { -36565, 10, -4 }, { -12646, 10, -4 }, { 2692, 10, -3 }, { 42585, 10, -4 }, { 29253, 10, -4 }, { 61443, 10, -4 }, { 43815, 10, -4 }, { 83444, 10, -4 }, { 66913, 10, -4 } }, y { { -25703, 10, -4 }, { -16224, 10, -4 }, { -12103, 10, -4 }, { -32034, 10, -4 }, { 18704, 10, -4 }, { -9001, 10, -4 }, { -9113, 10, -4 }, { -2673, 10, -4 }, { 11729, 10, -4 }, { -16726, 10, -4 }, { 21958, 10, -4 }, { 14826, 10, -4 }, { -1679, 10, -3 }, { 35285, 10, -4 }, { 28153, 10, -4 }, { -11171, 10, -4 }, { 38382, 10, -4 }, { -15971, 10, -4 }, { -27105, 10, -4 }, { -26322, 10, -4 }, { -1032, 10, -3 }, { 1876, 10, -4 }, { 7684, 10, -4 }, { -548, 10, -4 }, { 21419, 10, -4 }, { 5402, 10, -4 }, { 26386, 10, -4 }, { -19246, 10, -4 }, { -3558, 10, -4 }, { 1141, 10, -4 }, { -858, 10, -3 }, { -3373, 10, -4 }, { -15396, 10, -4 }, { -11748, 10, -4 }, { -4531, 10, -4 }, { 19675, 10, -4 }, { 7001, 10, -4 }, { 43251, 10, -4 }, { 30563, 10, -4 }, { -3203, 10, -4 }, { 48759, 10, -4 }, { -32215, 10, -4 }, { -3053, 10, -3 }, { -16611, 10, -4 }, { 8429, 10, -4 }, { -11334, 10, -4 }, { 28183, 10, -4 }, { -579, 10, -4 }, { 37027, 10, -4 } }, z { { 1129, 10, -4 }, { -28352, 10, -4 }, { -6799, 10, -4 }, { 16998, 10, -4 }, { -498, 10, -3 }, { -10535, 10, -4 }, { -1557, 10, -3 }, { 3384, 10, -4 }, { 4531, 10, -4 }, { -6085, 10, -4 }, { 2051, 10, -4 }, { 807, 10, -3 }, { 514, 10, -4 }, { 3113, 10, -4 }, { 9133, 10, -4 }, { -125, 10, -3 }, { 6654, 10, -4 }, { 61, 10, -2 }, { 9678, 10, -4 }, { 15013, 10, -4 }, { 4501, 10, -4 }, { -744, 10, -4 }, { -2208, 10, -4 }, { -2081, 10, -4 }, { -372, 10, -3 }, { -349, 10, -3 }, { -5057, 10, -4 }, { -10107, 10, -4 }, { -17746, 10, -4 }, { -17016, 10, -4 }, { 1102, 10, -3 }, { 615, 10, -3 }, { -32083, 10, -4 }, { -35158, 10, -4 }, { -13299, 10, -4 }, { -737, 10, -4 }, { 1022, 10, -3 }, { 118, 10, -3 }, { 11929, 10, -4 }, { -8553, 10, -4 }, { 7488, 10, -4 }, { 1188, 10, -3 }, { 21073, 10, -4 }, { 8224, 10, -4 }, { -4006, 10, -4 }, { -1135, 10, -4 }, { -3859, 10, -4 }, { -3504, 10, -4 }, { -6261, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042AC29900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 763369, 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 { 45672, 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 { "100830 2 18198070183230561777", "10454371 7 18130794464362362580", "10670039 82 18343295981097335833", "10871710 139 18341888576934832637", "10917259 69 18125167035703648776", "11621639 183 15069445052588571830", "12342043 65 14546746231332953039", "12390115 104 18113622330451431498", "12633257 1 15575299638974074641", "13167372 99 18410573986027144444", "13690498 29 17560229375074672567", "13726171 33 18058179332398994497", "14251764 75 17982462503429063369", "14347329 18 18410851088431788448", "14394314 77 18410299077834981161", "14790565 3 18409168788080262618", "15064981 194 17898024666339042182", "15183329 4 18260258677720661334", "155225 6 17981895134065362937", "15575132 122 18343581811904068701", "15604295 49 17986669484668816968", "15876981 60 18270679912989391765", "16112460 7 18259702294476934000", "17899979 19 18114175355215389493", "17913733 40 16660359264682604026", "21223535 225 18412544306495650012", "21424621 283 18408044022482558130", "21756936 100 18411138051928790483", "21774942 28 18343300367314057928", "249057 25 18265590157352652426", "2838139 119 18341613750388070058", "38570 142 18264500507106619534", "397830 11 11891340898069760494", "4098825 35 18131356280692091342", "44249763 50 17489008462156067800", "445580 204 18412262857135560528", "44802255 64 17560807692710787862", "4516262 110 18261386719961623295", "5081480 168 15985095331943759864", "5104073 3 17676202485791558922", "5171179 24 17630595941324239120", "6058803 2 18194097665416448331", "6201320 215 18060133203321694416", "6299153 45 18336825270038811378", "636775 72 18267583692957993536", "6608658 132 18271229612905316495", "7288768 16 17894919511894227123", "7808743 9 18341891862184056491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52985, 10, -2 }, { 1916, 10, -2 }, { 45, 10, -1 }, { 136, 10, -2 }, { 2592, 10, -2 }, { 198, 10, -2 }, { -53, 10, -2 }, { 1823, 10, -2 }, { -356, 10, -2 }, { -352, 10, -2 }, { 134, 10, -2 }, { -129, 10, -2 }, { -1, 10, 0 }, { -352, 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 { 1132425, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2893, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 99, 40, 50, 64, 51, 94, 21, 84, 61, 7, 81, 13, 93, 85, 113, 80, 124, 27, 48, 86, 45, 91, 87, 128, 41, 105, 2, 75, 3, 66, 123, 110, 26, 8, 131, 130, 97, 77, 19, 65, 100, 72, 74, 88, 119, 126, 95, 37, 63, 14, 5, 111, 29, 54, 11, 67, 60, 133, 28, 125, 12, 106, 90, 23, 132, 6, 49, 122, 36, 22, 109, 25, 76, 53, 71, 32, 92, 39, 70, 104, 46, 47, 24, 79, 121, 33, 112, 78, 127, 35, 83, 107, 103, 44, 17, 30, 55, 43, 134, 68, 129, 9, 18, 52, 102, 38, 116, 56, 57, 20, 98, 69, 58, 117, 114, 96, 89, 73, 15, 10, 62, 42, 34, 115, 82, 4, 16, 31, 118, 108, 120, 101, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 0.57", "11 -0.15", "12 -0.15", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.03", "19 0.16", "2 -0.99", "20 0.16", "21 -0.18", "22 -0.18", "23 0.03", "24 -0.15", "25 -0.15", "26 0.16", "27 0.16", "3 -0.55", "33 0.36", "34 0.36", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "7 0.33", "8 0.14", "9 -0.14" } }, { 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 { 8, 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 { "9", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 4 13 16 18 19 20 rings", "6 5 23 24 25 26 27 rings", "6 9 11 12 14 15 17 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }