PC-Compounds ::= { { id { id cid 67130676 }, 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 }, element { o, o, o, o, n, n, 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, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 15, 38, 15, 18, 26, 44, 11, 12, 31, 9, 18, 33, 8, 9, 27, 28, 10, 12, 15, 29, 11, 13, 14, 30, 16, 32, 17, 34, 17, 35, 36, 19, 20, 37, 21, 39, 22, 23, 24, 40, 25, 41, 26, 42, 26, 43 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 7, bottom 15, below 29, parity clockwise, type tetrahedral }, planar { left 19, ltop 18, lbottom 37, right 20, rtop 21, rbottom 39, 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 }, conformers { { x { { 2331, 10, -3 }, { 40199, 10, -4 }, { -255, 10, -3 }, { -7296, 10, -3 }, { 4332, 10, -3 }, { 9155, 10, -4 }, { 30401, 10, -4 }, { 33684, 10, -4 }, { 21964, 10, -4 }, { 27445, 10, -4 }, { 33676, 10, -4 }, { 43401, 10, -4 }, { 17065, 10, -4 }, { 30029, 10, -4 }, { 29437, 10, -4 }, { 1331, 10, -3 }, { 19707, 10, -4 }, { -2084, 10, -4 }, { -13955, 10, -4 }, { -25708, 10, -4 }, { -38088, 10, -4 }, { -37437, 10, -4 }, { -50459, 10, -4 }, { -49155, 10, -4 }, { -62178, 10, -4 }, { -61526, 10, -4 }, { 39763, 10, -4 }, { 25111, 10, -4 }, { 20168, 10, -4 }, { 50433, 10, -4 }, { 4946, 10, -3 }, { 11949, 10, -4 }, { 853, 10, -3 }, { 35002, 10, -4 }, { 5303, 10, -4 }, { 16628, 10, -4 }, { -12615, 10, -4 }, { 28499, 10, -4 }, { -26635, 10, -4 }, { -28031, 10, -4 }, { -51157, 10, -4 }, { -48588, 10, -4 }, { -71754, 10, -4 }, { -80568, 10, -4 } }, y { { 24244, 10, -4 }, { 32722, 10, -4 }, { 23079, 10, -4 }, { -12532, 10, -4 }, { -14453, 10, -4 }, { 16398, 10, -4 }, { 11669, 10, -4 }, { -537, 10, -4 }, { 21969, 10, -4 }, { -13264, 10, -4 }, { -2181, 10, -3 }, { -1585, 10, -4 }, { -18346, 10, -4 }, { -35241, 10, -4 }, { 26869, 10, -4 }, { -31761, 10, -4 }, { -4006, 10, -3 }, { 17441, 10, -4 }, { 10809, 10, -4 }, { 10861, 10, -4 }, { 4722, 10, -4 }, { -5052, 10, -4 }, { 8694, 10, -4 }, { -10852, 10, -4 }, { 2895, 10, -4 }, { -6877, 10, -4 }, { 16446, 10, -4 }, { 9027, 10, -4 }, { 30757, 10, -4 }, { 5599, 10, -4 }, { -18045, 10, -4 }, { -12025, 10, -4 }, { 11374, 10, -4 }, { -4171, 10, -3 }, { -35734, 10, -4 }, { -50447, 10, -4 }, { 628, 10, -3 }, { 27542, 10, -4 }, { 15765, 10, -4 }, { -8607, 10, -4 }, { 16307, 10, -4 }, { -18492, 10, -4 }, { 608, 10, -3 }, { -8606, 10, -4 } }, z { { -20721, 10, -4 }, { -8315, 10, -4 }, { 18758, 10, -4 }, { -11357, 10, -4 }, { -10735, 10, -4 }, { -185, 10, -4 }, { 11266, 10, -4 }, { 3623, 10, -4 }, { 3384, 10, -4 }, { 4894, 10, -4 }, { -4224, 10, -4 }, { -6061, 10, -4 }, { 12952, 10, -4 }, { -5694, 10, -4 }, { -893, 10, -3 }, { 11591, 10, -4 }, { 2405, 10, -4 }, { 7873, 10, -4 }, { 1764, 10, -4 }, { 8224, 10, -4 }, { 3105, 10, -4 }, { -6827, 10, -4 }, { 818, 10, -3 }, { -11684, 10, -4 }, { 3322, 10, -4 }, { -6609, 10, -4 }, { 14457, 10, -4 }, { 20509, 10, -4 }, { 9696, 10, -4 }, { -10034, 10, -4 }, { -17915, 10, -4 }, { 20153, 10, -4 }, { -8997, 10, -4 }, { -12843, 10, -4 }, { 17774, 10, -4 }, { 1512, 10, -4 }, { -7991, 10, -4 }, { -28364, 10, -4 }, { 17885, 10, -4 }, { -10927, 10, -4 }, { 15912, 10, -4 }, { -1939, 10, -3 }, { 7354, 10, -4 }, { -674, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0400553400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 545811, 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 { 55973, 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 { "10693767 8 18199762349654618638", "11069576 57 18413385414967159511", "11315621 136 18409731802511304487", "12107183 9 17911810063871217481", "12596602 18 17203608203180227171", "13150687 139 18189630513382400340", "13533116 47 18343299293234363881", "1361 2 18408604794375779353", "13692114 37 18127400379826299704", "13836976 161 18261111911175296492", "14068700 675 18271807853068820946", "14863182 85 18341322379796517680", "14931854 50 18337678520509746478", "15001296 14 18340761633077065815", "15003188 105 18336824178505746674", "15183329 4 18337945707026879917", "15250474 111 18343578569129952735", "15537594 2 18270970050883580051", "17138139 8 17842830294277385615", "17492 54 17896346691499365652", "17818456 19 17914059690247087977", "19026451 147 18189887635071551490", "19319366 153 18340762753662441214", "20028762 73 18271805692811748686", "20645477 70 18260548939393754033", "20775438 99 18340474668710735711", "20775530 9 17974856064401693586", "23379529 103 17264417531247627774", "238 59 18260561008631313434", "25222932 49 17273677940135163261", "3004659 81 18411979157065136185", "46194498 28 17894349994830308557", "463206 1 18342453794161734739", "484989 97 18190759706774713202", "59682541 52 18336532868844348831", "6025842 7 18336265738156846156", "7164475 11 18410014295248130017", "960060 61 18409451409903197709" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50163, 10, -2 }, { 1377, 10, -2 }, { 43, 10, -1 }, { 137, 10, -2 }, { 2799, 10, -2 }, { 174, 10, -2 }, { -7, 10, -2 }, { 358, 10, -2 }, { -422, 10, -2 }, { -673, 10, -2 }, { -25, 10, -2 }, { -2, 10, -1 }, { -36, 10, -2 }, { -184, 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 { 1088819, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2727, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 36, 39, 89, 77, 49, 10, 63, 17, 91, 81, 73, 19, 93, 12, 4, 33, 74, 71, 60, 21, 28, 86, 24, 75, 76, 16, 25, 62, 38, 44, 90, 41, 64, 52, 67, 31, 9, 70, 59, 61, 80, 37, 69, 45, 54, 40, 79, 78, 8, 30, 11, 92, 18, 57, 58, 43, 82, 83, 85, 56, 88, 29, 48, 42, 35, 15, 51, 53, 66, 23, 20, 46, 3, 2, 72, 87, 6, 34, 68, 84, 22, 94, 50, 47, 7, 65, 32, 55, 14, 26, 5, 27, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.65", "11 -0.15", "12 -0.3", "13 -0.15", "14 -0.15", "15 0.66", "16 -0.15", "17 -0.15", "18 0.62", "19 -0.14", "2 -0.57", "20 -0.18", "21 0.03", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "3 -0.57", "30 0.15", "31 0.27", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.45", "5 0.03", "6 -0.73", "7 0.18", "8 -0.18", "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 { 7, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "3 1 2 15 anion", "5 5 8 10 11 12 rings", "6 10 11 13 14 16 17 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 7 } } }