PC-Compound ::= { id { id cid 4840763 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { s, s, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 37, 37, 37 }, aid2 { 3, 4, 9, 24, 5, 6, 10, 25, 27, 37, 36, 12, 18, 16, 21, 32, 36, 69, 14, 22, 38, 15, 16, 23, 39, 17, 40, 41, 20, 42, 43, 44, 45, 19, 46, 47, 19, 48, 49, 50, 51, 21, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 26, 27, 28, 29, 30, 62, 31, 33, 63, 34, 64, 35, 36, 35, 65, 33, 34, 66, 67, 68, 70, 71, 72 }, order { double, double, single, single, double, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 14, bottom 22, below 38, parity any, type tetrahedral }, tetrahedral { center 13, above 15, top 16, bottom 23, below 39, parity any, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -53811, 10, -4 }, { 62746, 10, -4 }, { -61543, 10, -4 }, { -49883, 10, -4 }, { 66702, 10, -4 }, { 63502, 10, -4 }, { -51988, 10, -4 }, { -1009, 10, -4 }, { -61987, 10, -4 }, { 71043, 10, -4 }, { 7016, 10, -4 }, { -76752, 10, -4 }, { 82836, 10, -4 }, { -82899, 10, -4 }, { 79152, 10, -4 }, { 72371, 10, -4 }, { -75806, 10, -4 }, { -54746, 10, -4 }, { -60844, 10, -4 }, { 77059, 10, -4 }, { 66778, 10, -4 }, { -79928, 10, -4 }, { 84289, 10, -4 }, { -39424, 10, -4 }, { 46217, 10, -4 }, { -27153, 10, -4 }, { -40107, 10, -4 }, { 38131, 10, -4 }, { 41238, 10, -4 }, { -15566, 10, -4 }, { -2852, 10, -3 }, { 20088, 10, -4 }, { 25067, 10, -4 }, { 28175, 10, -4 }, { -1625, 10, -3 }, { -2489, 10, -4 }, { -51706, 10, -4 }, { -81231, 10, -4 }, { 92529, 10, -4 }, { -93561, 10, -4 }, { -82253, 10, -4 }, { 87073, 10, -4 }, { 69986, 10, -4 }, { 75625, 10, -4 }, { 62721, 10, -4 }, { -80004, 10, -4 }, { -77517, 10, -4 }, { -55134, 10, -4 }, { -44217, 10, -4 }, { -55807, 10, -4 }, { -59193, 10, -4 }, { 8662, 10, -3 }, { 73798, 10, -4 }, { 66045, 10, -4 }, { 57053, 10, -4 }, { -76279, 10, -4 }, { -90756, 10, -4 }, { -75473, 10, -4 }, { 7488, 10, -3 }, { 87253, 10, -4 }, { 9195, 10, -3 }, { -2652, 10, -3 }, { 41807, 10, -4 }, { 47362, 10, -4 }, { -28255, 10, -4 }, { 19447, 10, -4 }, { 24431, 10, -4 }, { -7443, 10, -4 }, { 4229, 10, -4 }, { -48479, 10, -4 }, { -45781, 10, -4 }, { -61995, 10, -4 } }, y { { 2981, 10, -4 }, { -19568, 10, -4 }, { 1456, 10, -3 }, { -7081, 10, -4 }, { -22021, 10, -4 }, { -30013, 10, -4 }, { 25002, 10, -4 }, { -4119, 10, -4 }, { -4734, 10, -4 }, { -5737, 10, -4 }, { 1266, 10, -4 }, { -6857, 10, -4 }, { 15487, 10, -4 }, { -10136, 10, -4 }, { 20578, 10, -4 }, { 5472, 10, -4 }, { -21649, 10, -4 }, { -15997, 10, -4 }, { -18904, 10, -4 }, { 892, 10, -3 }, { -954, 10, -4 }, { -1742, 10, -3 }, { 27132, 10, -4 }, { 8677, 10, -4 }, { -13379, 10, -4 }, { 2718, 10, -4 }, { 19039, 10, -4 }, { -14769, 10, -4 }, { -7103, 10, -4 }, { 7117, 10, -4 }, { 2344, 10, -3 }, { -3605, 10, -4 }, { -9883, 10, -4 }, { -2214, 10, -4 }, { 17478, 10, -4 }, { 766, 10, -4 }, { 35506, 10, -4 }, { 2623, 10, -4 }, { 10359, 10, -4 }, { -12452, 10, -4 }, { -1223, 10, -4 }, { 27111, 10, -4 }, { 26595, 10, -4 }, { 1596, 10, -4 }, { 10489, 10, -4 }, { -22949, 10, -4 }, { -31033, 10, -4 }, { -24905, 10, -4 }, { -13566, 10, -4 }, { -27503, 10, -4 }, { -1032, 10, -3 }, { 3773, 10, -4 }, { 12716, 10, -4 }, { -9372, 10, -4 }, { 4037, 10, -4 }, { -14374, 10, -4 }, { -18843, 10, -4 }, { -27142, 10, -4 }, { 32638, 10, -4 }, { 2354, 10, -3 }, { 34156, 10, -4 }, { -5419, 10, -4 }, { -19615, 10, -4 }, { -5883, 10, -4 }, { 31477, 10, -4 }, { -11338, 10, -4 }, { 2663, 10, -4 }, { 2147, 10, -3 }, { 5296, 10, -4 }, { 31893, 10, -4 }, { 44035, 10, -4 }, { 39068, 10, -4 } }, z { { -14261, 10, -4 }, { 3989, 10, -4 }, { -18491, 10, -4 }, { -24013, 10, -4 }, { 17687, 10, -4 }, { -5991, 10, -4 }, { 6214, 10, -4 }, { -16862, 10, -4 }, { -1372, 10, -4 }, { -182, 10, -3 }, { 4572, 10, -4 }, { -2936, 10, -4 }, { 294, 10, -3 }, { 10731, 10, -4 }, { -1106, 10, -3 }, { 7966, 10, -4 }, { 17811, 10, -4 }, { 5167, 10, -4 }, { 18822, 10, -4 }, { -20691, 10, -4 }, { -15292, 10, -4 }, { -13501, 10, -4 }, { 12708, 10, -4 }, { -6104, 10, -4 }, { 4158, 10, -4 }, { -9017, 10, -4 }, { 3209, 10, -4 }, { -7124, 10, -4 }, { 15576, 10, -4 }, { -2616, 10, -4 }, { 9608, 10, -4 }, { 4432, 10, -4 }, { -6986, 10, -4 }, { 15712, 10, -4 }, { 6697, 10, -4 }, { -5712, 10, -4 }, { 15854, 10, -4 }, { -617, 10, -3 }, { 2278, 10, -4 }, { 9658, 10, -4 }, { 17114, 10, -4 }, { -14902, 10, -4 }, { -10587, 10, -4 }, { 17677, 10, -4 }, { 9282, 10, -4 }, { 27849, 10, -4 }, { 12412, 10, -4 }, { -119, 10, -3 }, { 6745, 10, -4 }, { 23379, 10, -4 }, { 25457, 10, -4 }, { -22262, 10, -4 }, { -30438, 10, -4 }, { -2225, 10, -3 }, { -1471, 10, -3 }, { -23359, 10, -4 }, { -14341, 10, -4 }, { -11208, 10, -4 }, { 13776, 10, -4 }, { 2262, 10, -3 }, { 9261, 10, -4 }, { -16189, 10, -4 }, { -16125, 10, -4 }, { 24463, 10, -4 }, { 16883, 10, -4 }, { -16101, 10, -4 }, { 24677, 10, -4 }, { 11638, 10, -4 }, { 13473, 10, -4 }, { 25679, 10, -4 }, { 1237, 10, -3 }, { 1702, 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 "0049DD3B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82358, 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 { 55864, 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 { "10162869 55 17894909621402091378", "10391435 84 17749672986440857171", "10554248 39 11530484424381258346", "10577160 183 8502380988541108945", "10666366 153 10879722000629855136", "11007060 377 17240487996244702025", "11315181 36 18411133620429597141", "12082328 90 18412266103761473649", "12373685 5 14201390599288581344", "13692114 37 16298383570526198530", "13914758 101 10447928360741993548", "14142895 15 18113902710553730324", "14444916 359 16272212989670185399", "15064986 266 18341621377611860011", "15183329 4 11746938654989525590", "15328829 1 18410293627372971900", "15361156 5 17917421081506930735", "15461852 350 16805323301219965382", "15554971 5 18261386724499274172", "1577012 14 18340771447024654428", "17686467 74 18333729134888316401", "19611394 137 18341615957758615819", "20105231 36 16917072165783423046", "21130935 74 18261111821049828378", "21796203 349 17987534752609902033", "22149856 69 17560805377691980610", "23081809 10 18340484466004858736", "23522609 53 18199765665163785344", "24771293 8 16660369182099525308", "335507 130 18201998816424292838", "3418910 222 18410582798504639729", "34797466 226 17561367292964309300", "3552219 110 18410580574054069089", "397638 5 12829479372625680044", "4073 2 18341052909063456043", "4173938 306 13768203938930709616", "445580 167 18410009944682733052", "44880568 143 17168138984101432684", "4625314 4 18263081007593290604", "5109719 28 17560786772114876160", "5265222 85 17917989494911706582", "6086070 43 11602830133019197247", "70634741 139 17967534588729467355", "9831232 110 17843689855569698294", "9962374 69 18270953670057667815" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71898, 10, -2 }, { 3205, 10, -2 }, { 299, 10, -2 }, { 192, 10, -2 }, { 1605, 10, -2 }, { 124, 10, -2 }, { -27, 10, -2 }, { -251, 10, -2 }, { 45, 10, -2 }, { -23, 10, -2 }, { 13, 10, -1 }, { -76, 10, -2 }, { -11, 10, -2 }, { -12, 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 { 1490675, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4106, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 74, 27, 83, 66, 12, 44, 71, 49, 4, 82, 80, 16, 59, 55, 7, 75, 57, 5, 63, 52, 46, 35, 53, 56, 65, 61, 37, 39, 69, 36, 34, 38, 81, 54, 43, 40, 9, 20, 70, 33, 72, 48, 64, 6, 21, 45, 77, 60, 31, 47, 25, 22, 14, 42, 62, 13, 50, 10, 58, 23, 51, 28, 32, 30, 67, 18, 41, 78, 29, 19, 76, 17, 11, 68, 24, 8, 73, 15, 3, 1, 79, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 1.45", "10 -0.85", "11 -0.55", "12 0.36", "16 0.36", "18 0.36", "2 1.45", "21 0.36", "24 -0.01", "25 -0.01", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.09", "31 -0.15", "32 0.12", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.54", "37 0.28", "4 -0.65", "5 -0.65", "6 -0.65", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.37", "7 -0.36", "8 -0.57", "9 -0.85" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 104, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 10 13 15 16 20 21 rings", "6 24 26 27 30 31 35 rings", "6 25 28 29 32 33 34 rings", "6 9 12 14 17 18 19 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }