PC-Compounds ::= { { id { id cid 467825 }, 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 }, element { s, f, f, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 15, 22, 16, 23, 10, 38, 7, 12, 21, 15, 18, 25, 21, 25, 31, 11, 12, 13, 14, 15, 32, 33, 34, 16, 17, 35, 36, 37, 19, 20, 39, 22, 24, 23, 40, 23, 41, 42, 43, 26, 27, 44, 28, 45, 29, 46, 30, 47, 30, 48, 31 }, order { single, single, single, single, single, single, single, single, single, double, single, double, double, single, triple, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 12, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 14, bottom 15, below 32, parity clockwise, 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 }, conformers { { x { { 8506, 10, -4 }, { -35859, 10, -4 }, { -69382, 10, -4 }, { -8438, 10, -4 }, { -20287, 10, -4 }, { 14536, 10, -4 }, { -1214, 10, -3 }, { -33516, 10, -4 }, { 85481, 10, -4 }, { -15983, 10, -4 }, { -928, 10, -3 }, { -15148, 10, -4 }, { -30586, 10, -4 }, { -9887, 10, -4 }, { 5189, 10, -4 }, { -39509, 10, -4 }, { -34057, 10, -4 }, { 26069, 10, -4 }, { -52758, 10, -4 }, { -47305, 10, -4 }, { -32882, 10, -4 }, { 24778, 10, -4 }, { -56657, 10, -4 }, { 3857, 10, -3 }, { -20675, 10, -4 }, { 48058, 10, -4 }, { 41268, 10, -4 }, { 60215, 10, -4 }, { 53426, 10, -4 }, { 62899, 10, -4 }, { 75354, 10, -4 }, { -15083, 10, -4 }, { -4694, 10, -4 }, { -20378, 10, -4 }, { -4714, 10, -4 }, { -20198, 10, -4 }, { -5053, 10, -4 }, { -11232, 10, -4 }, { -271, 10, -2 }, { -60039, 10, -4 }, { -50347, 10, -4 }, { -41031, 10, -4 }, { 32201, 10, -4 }, { -17438, 10, -4 }, { 46266, 10, -4 }, { 34062, 10, -4 }, { 67486, 10, -4 }, { 55379, 10, -4 } }, y { { -19272, 10, -4 }, { -12507, 10, -4 }, { -10268, 10, -4 }, { 2885, 10, -4 }, { 20951, 10, -4 }, { -10213, 10, -4 }, { 30242, 10, -4 }, { 37904, 10, -4 }, { 11486, 10, -4 }, { -2664, 10, -4 }, { -16365, 10, -4 }, { 7537, 10, -4 }, { -476, 10, -3 }, { -27184, 10, -4 }, { -14768, 10, -4 }, { -9594, 10, -4 }, { -1686, 10, -4 }, { -10144, 10, -4 }, { -1148, 10, -3 }, { -3573, 10, -4 }, { 25349, 10, -4 }, { -14694, 10, -4 }, { -8469, 10, -4 }, { -5587, 10, -4 }, { 4044, 10, -3 }, { 27, 10, -3 }, { -7012, 10, -4 }, { 4696, 10, -4 }, { -2587, 10, -4 }, { 3267, 10, -4 }, { 7799, 10, -4 }, { -20475, 10, -4 }, { 9224, 10, -4 }, { 4087, 10, -4 }, { -23926, 10, -4 }, { -29693, 10, -4 }, { -36417, 10, -4 }, { 12073, 10, -4 }, { 2064, 10, -4 }, { -15286, 10, -4 }, { -1246, 10, -4 }, { 19431, 10, -4 }, { -15737, 10, -4 }, { 50019, 10, -4 }, { 1719, 10, -4 }, { -11586, 10, -4 }, { 9275, 10, -4 }, { -3779, 10, -4 } }, z { { 24545, 10, -4 }, { 17051, 10, -4 }, { -16267, 10, -4 }, { -11325, 10, -4 }, { 8401, 10, -4 }, { 1096, 10, -4 }, { 3521, 10, -4 }, { 6283, 10, -4 }, { -16781, 10, -4 }, { -46, 10, -3 }, { 3681, 10, -4 }, { 11347, 10, -4 }, { -476, 10, -3 }, { -7253, 10, -4 }, { 8611, 10, -4 }, { 4486, 10, -4 }, { -17684, 10, -4 }, { 8697, 10, -4 }, { 555, 10, -4 }, { -21615, 10, -4 }, { 10067, 10, -4 }, { 21651, 10, -4 }, { -12496, 10, -4 }, { 3333, 10, -4 }, { 2389, 10, -4 }, { 11728, 10, -4 }, { -10286, 10, -4 }, { 6514, 10, -4 }, { -15498, 10, -4 }, { -7097, 10, -4 }, { -12437, 10, -4 }, { 1205, 10, -3 }, { 14223, 10, -4 }, { 20329, 10, -4 }, { -16344, 10, -4 }, { -9909, 10, -4 }, { -3857, 10, -4 }, { -12804, 10, -4 }, { -25101, 10, -4 }, { 7655, 10, -4 }, { -31777, 10, -4 }, { 13982, 10, -4 }, { 29444, 10, -4 }, { -14, 10, -2 }, { 22351, 10, -4 }, { -17025, 10, -4 }, { 13179, 10, -4 }, { -26129, 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 "0007237100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 72582, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 58599, 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 { "10076449 9 18335423534532051235", "10670039 82 18411139113428978900", "10871710 139 18340202990928207137", "10906281 52 18337668591352063427", "11049842 53 17696457504030258010", "11479125 193 15504653943048550596", "11524674 6 8790887402293383317", "11607047 74 16480466196731941671", "12107698 1 18272088318744489300", "12788726 201 18339349782889954595", "13383661 66 15119233279898970197", "13540713 5 18119521038218792627", "13617811 41 18342168986147880511", "13631057 29 17677337246268810491", "13673619 4 16487254395551307946", "13757389 114 18201720682710676911", "13782708 43 16988837289586320758", "13911987 19 18335689551742122199", "14118638 360 18341896265031995382", "14556957 393 18408889533744647725", "14931854 50 18334856113264071052", "15064981 194 17970368103108528438", "15183329 4 18202849855577797054", "15198563 99 18272083869174792941", "15348495 7 11530774721157198894", "15575132 122 18340765953613374221", "1577012 14 18334862671995564904", "15840311 113 16987985229285309723", "16991971 28 18129369579440424231", "16994733 274 16443893965706218245", "17899979 19 17313107492407047332", "20642791 35 18339349881073017128", "21049683 271 18187356680348816133", "21267235 1 14189582957288216046", "21641784 216 18338226077516675981", "21756936 100 18188505609574835882", "22122407 14 15647063672345513918", "221357 26 18202844374998742656", "23516275 100 18054210293002801088", "23559900 14 14404604580560686219", "23576562 1 18053359258543664223", "249057 25 18187916228387556346", "283562 15 18342453704273246819", "4098825 35 18059022666438769398", "4258327 124 16660940992523368870", "46194498 28 17346023580929689688", "469060 322 17313390006470300972", "54039377 194 13973696040193022252", "563151 74 14562520796149981592", "57527585 21 18126544766158384517", "6058803 2 17975401422321792027", "6608658 132 18335420149517339412", "7237137 82 18130504145857747881", "7808743 9 18195810669787143752", "9953998 17 10809344486376678332" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59649, 10, -2 }, { 1716, 10, -2 }, { 312, 10, -2 }, { 201, 10, -2 }, { 2512, 10, -2 }, { 39, 10, -1 }, { 1, 10, -2 }, { 308, 10, -2 }, { -1062, 10, -2 }, { -381, 10, -2 }, { 135, 10, -2 }, { 12, 10, -2 }, { -59, 10, -2 }, { -246, 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 { 1301475, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3288, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 54, 53, 63, 11, 34, 48, 56, 39, 38, 27, 61, 15, 31, 35, 33, 47, 51, 52, 8, 60, 42, 57, 41, 7, 14, 37, 44, 29, 32, 55, 23, 4, 16, 59, 17, 43, 50, 6, 30, 58, 21, 18, 65, 64, 36, 62, 26, 49, 12, 5, 13, 20, 28, 22, 19, 9, 24, 45, 40, 25, 1, 46, 10, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 0.42", "11 0.18", "12 0.26", "13 -0.14", "15 0.2", "16 0.19", "17 -0.15", "18 0.17", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.04", "22 -0.11", "23 0.19", "24 0.05", "25 0.37", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.19", "30 0.07", "31 0.48", "38 0.4", "39 0.15", "4 -0.68", "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", "5 0.31", "6 -0.57", "7 -0.71", "8 -0.57", "9 -0.56" } }, { 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 { 6, 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 { "11", "1 14 hydrophobe", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 9 acceptor", "3 5 8 21 cation", "3 7 8 25 cation", "5 1 6 15 18 22 rings", "5 5 7 8 21 25 rings", "6 13 16 17 19 20 23 rings", "6 24 26 27 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }