PC-Compounds ::= { { id { id cid 24818575 }, 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 { f, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 26, 26, 27, 27, 28, 29, 30 }, aid2 { 21, 25, 28, 47, 29, 48, 8, 10, 12, 7, 18, 25, 43, 9, 14, 11, 15, 13, 31, 32, 12, 18, 33, 19, 20, 16, 34, 17, 35, 17, 36, 37, 38, 21, 39, 22, 40, 23, 23, 41, 42, 25, 26, 27, 29, 44, 28, 45, 30, 30, 46 }, order { single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 18, rtop 11, rbottom 38, 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 }, conformers { { x { { -43626, 10, -4 }, { 32423, 10, -4 }, { 69106, 10, -4 }, { 83157, 10, -4 }, { -28508, 10, -4 }, { 13466, 10, -4 }, { 26523, 10, -4 }, { -30402, 10, -4 }, { -1794, 10, -3 }, { -38846, 10, -4 }, { -8518, 10, -4 }, { -15317, 10, -4 }, { -47374, 10, -4 }, { -42074, 10, -4 }, { -17059, 10, -4 }, { -40956, 10, -4 }, { -28651, 10, -4 }, { 5594, 10, -4 }, { -41439, 10, -4 }, { -61197, 10, -4 }, { -49326, 10, -4 }, { -69084, 10, -4 }, { -63148, 10, -4 }, { 49632, 10, -4 }, { 35435, 10, -4 }, { 59852, 10, -4 }, { 52741, 10, -4 }, { 66069, 10, -4 }, { 7318, 10, -3 }, { 76289, 10, -4 }, { -34075, 10, -4 }, { -44856, 10, -4 }, { -1189, 10, -3 }, { -51696, 10, -4 }, { -7553, 10, -4 }, { -4983, 10, -3 }, { -28033, 10, -4 }, { 9756, 10, -4 }, { -30706, 10, -4 }, { -6596, 10, -3 }, { -79846, 10, -4 }, { -69285, 10, -4 }, { 29188, 10, -4 }, { 57498, 10, -4 }, { 44983, 10, -4 }, { 86677, 10, -4 }, { 60851, 10, -4 }, { 79214, 10, -4 } }, y { { 34912, 10, -4 }, { 18418, 10, -4 }, { -12765, 10, -4 }, { 14952, 10, -4 }, { -3777, 10, -4 }, { -293, 10, -4 }, { -1866, 10, -4 }, { -16185, 10, -4 }, { -20593, 10, -4 }, { 4418, 10, -4 }, { -10403, 10, -4 }, { -198, 10, -4 }, { 11595, 10, -4 }, { -23767, 10, -4 }, { -33181, 10, -4 }, { -3622, 10, -3 }, { -40875, 10, -4 }, { -10267, 10, -4 }, { 20106, 10, -4 }, { 9725, 10, -4 }, { 26751, 10, -4 }, { 16367, 10, -4 }, { 24881, 10, -4 }, { 5653, 10, -4 }, { 8091, 10, -4 }, { 11519, 10, -4 }, { -2503, 10, -4 }, { -4794, 10, -4 }, { 9226, 10, -4 }, { 1071, 10, -4 }, { 11793, 10, -4 }, { -2084, 10, -4 }, { 9283, 10, -4 }, { -20267, 10, -4 }, { -36968, 10, -4 }, { -42366, 10, -4 }, { -50592, 10, -4 }, { -19146, 10, -4 }, { 21777, 10, -4 }, { 3129, 10, -4 }, { 14912, 10, -4 }, { 30052, 10, -4 }, { -10593, 10, -4 }, { 17851, 10, -4 }, { -6961, 10, -4 }, { -717, 10, -4 }, { -15997, 10, -4 }, { 20262, 10, -4 } }, z { { 20936, 10, -4 }, { -10907, 10, -4 }, { 23573, 10, -4 }, { -12659, 10, -4 }, { -10951, 10, -4 }, { -4668, 10, -4 }, { -1436, 10, -4 }, { -5296, 10, -4 }, { -79, 10, -3 }, { -16901, 10, -4 }, { -3938, 10, -4 }, { -10178, 10, -4 }, { -6736, 10, -4 }, { -3839, 10, -4 }, { 548, 10, -3 }, { 241, 10, -3 }, { 7005, 10, -4 }, { -1324, 10, -4 }, { 2585, 10, -4 }, { -6663, 10, -4 }, { 11977, 10, -4 }, { 2731, 10, -4 }, { 12049, 10, -4 }, { -1331, 10, -4 }, { -4974, 10, -4 }, { -8795, 10, -4 }, { 955, 10, -3 }, { 12966, 10, -4 }, { -5379, 10, -4 }, { 5501, 10, -4 }, { -23473, 10, -4 }, { -23372, 10, -4 }, { -1412, 10, -3 }, { -7409, 10, -4 }, { 9124, 10, -4 }, { 3691, 10, -4 }, { 11831, 10, -4 }, { 3775, 10, -4 }, { 2635, 10, -4 }, { -13866, 10, -4 }, { 279, 10, -3 }, { 19365, 10, -4 }, { 2996, 10, -4 }, { -17316, 10, -4 }, { 15712, 10, -4 }, { 8162, 10, -4 }, { 27573, 10, -4 }, { -1979, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017AB38F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 705718, 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 { 50844, 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 { "10 15 17967535657738701445", "10319926 262 18339068406460231770", "10411042 1 17833834146982091919", "10595046 47 17824260625912495694", "10816530 145 18260828207116321533", "11315181 36 18041275585955357654", "12107183 9 18260825982254099020", "12522641 68 18131065988474589599", "12988421 55 18336825269964782789", "13540713 5 17678754550878602511", "15021287 119 16950565492882782589", "15183329 4 18335134298301042732", "15352257 5 13407070358722257352", "1577012 14 18186515527977931158", "16993089 31 14635146759983799082", "17844677 252 18191309479978732812", "18603816 31 13840556211550692121", "21033648 29 17703210906890821298", "21130935 74 18335413604741703898", "21424621 283 18271529676363392145", "21756936 100 18273211981226071669", "220451 1 17894345593147926854", "23081809 10 17894624894839628174", "23522609 53 17895778273799895548", "23559900 14 17825375543002503846", "23569943 247 16806984607998728594", "3663271 9 18187640349832275058", "397830 11 12180135327823207110", "4073 2 18410298021288337686", "437795 51 16081368493537758178", "445580 204 18059857234065691097", "44802255 64 16773794805615477029", "497634 4 17823126985820757062", "5104073 3 18261946457854610896", "5937810 71 18261966258029035404", "59755656 520 18334009489073234959", "6299153 45 18260824861125171226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57756, 10, -2 }, { 2331, 10, -2 }, { 397, 10, -2 }, { 143, 10, -2 }, { 4156, 10, -2 }, { 279, 10, -2 }, { -44, 10, -2 }, { -1367, 10, -2 }, { -377, 10, -2 }, { -916, 10, -2 }, { -166, 10, -2 }, { 43, 10, -2 }, { -57, 10, -2 }, { -337, 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 { 1276106, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3111, 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 { 1, 85, 65, 103, 113, 69, 108, 5, 45, 82, 104, 95, 56, 105, 71, 81, 96, 39, 57, 93, 111, 94, 91, 14, 114, 110, 72, 118, 83, 115, 61, 99, 79, 27, 86, 90, 74, 117, 112, 102, 47, 25, 26, 121, 36, 97, 30, 80, 76, 84, 87, 116, 119, 28, 34, 122, 48, 58, 73, 66, 67, 120, 43, 68, 98, 88, 41, 63, 78, 107, 54, 46, 89, 32, 40, 64, 92, 17, 51, 42, 23, 31, 49, 38, 22, 44, 70, 53, 101, 20, 50, 18, 109, 24, 59, 4, 21, 29, 35, 62, 52, 100, 55, 60, 6, 19, 37, 8, 12, 2, 16, 13, 3, 106, 33, 75, 9, 15, 10, 77, 7, 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 { "45", "1 -0.19", "10 0.4", "11 -0.09", "12 -0.3", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.48", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.15", "24 0.09", "25 0.54", "26 -0.15", "27 -0.15", "28 0.08", "29 0.08", "3 -0.53", "30 -0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.06", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.45", "48 0.45", "5 0.05", "6 -0.51", "7 -0.37", "8 -0.15" } }, { 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 { "10", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "1 6 acceptor", "1 7 donor", "5 5 8 9 11 12 rings", "6 13 19 20 21 22 23 rings", "6 24 26 27 28 29 30 rings", "6 8 9 14 15 16 17 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 10 } } }