PC-Compounds ::= { { id { id cid 46395240 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 10, 24, 30, 31, 7, 8, 10, 11, 12, 24, 25, 47, 9, 32, 33, 11, 14, 16, 34, 35, 12, 15, 13, 18, 19, 17, 36, 20, 37, 38, 39, 40, 20, 41, 22, 42, 23, 43, 44, 22, 23, 24, 45, 46, 26, 27, 28, 48, 29, 49, 30, 50, 30, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -2487, 10, -3 }, { 33973, 10, -4 }, { 93356, 10, -4 }, { -46186, 10, -4 }, { -34263, 10, -4 }, { 37808, 10, -4 }, { -52366, 10, -4 }, { -54262, 10, -4 }, { -59787, 10, -4 }, { -32495, 10, -4 }, { -48062, 10, -4 }, { -2676, 10, -3 }, { -12139, 10, -4 }, { -68149, 10, -4 }, { -55776, 10, -4 }, { -50655, 10, -4 }, { -75729, 10, -4 }, { -3459, 10, -4 }, { -7048, 10, -4 }, { -69547, 10, -4 }, { 15399, 10, -4 }, { 10309, 10, -4 }, { 6721, 10, -4 }, { 29752, 10, -4 }, { 51941, 10, -4 }, { 59615, 10, -4 }, { 58186, 10, -4 }, { 73531, 10, -4 }, { 72103, 10, -4 }, { 79775, 10, -4 }, { 99082, 10, -4 }, { -58968, 10, -4 }, { -44581, 10, -4 }, { -64308, 10, -4 }, { -68009, 10, -4 }, { -73493, 10, -4 }, { -51026, 10, -4 }, { -56218, 10, -4 }, { -4222, 10, -3 }, { -46744, 10, -4 }, { -86457, 10, -4 }, { -7306, 10, -4 }, { -137, 10, -2 }, { -75416, 10, -4 }, { 16617, 10, -4 }, { 10474, 10, -4 }, { 33258, 10, -4 }, { 55523, 10, -4 }, { 52318, 10, -4 }, { 79469, 10, -4 }, { 76298, 10, -4 }, { 96784, 10, -4 }, { 96209, 10, -4 }, { 109955, 10, -4 } }, y { { 20506, 10, -4 }, { -19822, 10, -4 }, { 3297, 10, -4 }, { 12038, 10, -4 }, { -13441, 10, -4 }, { -424, 10, -4 }, { 252, 10, -2 }, { 37, 10, -3 }, { 29234, 10, -4 }, { 11093, 10, -4 }, { -12101, 10, -4 }, { -2912, 10, -4 }, { -4775, 10, -4 }, { 931, 10, -4 }, { -23794, 10, -4 }, { 30051, 10, -4 }, { -10774, 10, -4 }, { 339, 10, -4 }, { -11649, 10, -4 }, { -23146, 10, -4 }, { -8299, 10, -4 }, { -1424, 10, -4 }, { -13412, 10, -4 }, { -10144, 10, -4 }, { 527, 10, -4 }, { -9065, 10, -4 }, { 11048, 10, -4 }, { -8133, 10, -4 }, { 1198, 10, -3 }, { 239, 10, -3 }, { 1431, 10, -3 }, { 25441, 10, -4 }, { 32653, 10, -4 }, { 39092, 10, -4 }, { 2241, 10, -3 }, { 10283, 10, -4 }, { -33527, 10, -4 }, { 33924, 10, -4 }, { 36779, 10, -4 }, { 20216, 10, -4 }, { -10208, 10, -4 }, { 5588, 10, -4 }, { -15645, 10, -4 }, { -32267, 10, -4 }, { 2377, 10, -4 }, { -18749, 10, -4 }, { 7345, 10, -4 }, { -17486, 10, -4 }, { 18584, 10, -4 }, { -15628, 10, -4 }, { 20404, 10, -4 }, { 13878, 10, -4 }, { 23882, 10, -4 }, { 13463, 10, -4 } }, z { { 719, 10, -4 }, { 11598, 10, -4 }, { -1386, 10, -4 }, { -3488, 10, -4 }, { -1221, 10, -4 }, { -1039, 10, -4 }, { -4615, 10, -4 }, { -4369, 10, -4 }, { 807, 10, -3 }, { -1129, 10, -4 }, { -3022, 10, -4 }, { -557, 10, -4 }, { 9, 10, -2 }, { -6386, 10, -4 }, { -3673, 10, -4 }, { 2022, 10, -3 }, { -7023, 10, -4 }, { -875, 10, -3 }, { 11918, 10, -4 }, { -5655, 10, -4 }, { 3637, 10, -4 }, { -7382, 10, -4 }, { 13287, 10, -4 }, { 5061, 10, -4 }, { -1129, 10, -4 }, { 5482, 10, -4 }, { -7827, 10, -4 }, { 5397, 10, -4 }, { -7913, 10, -4 }, { -13, 10, -2 }, { -8426, 10, -4 }, { -13359, 10, -4 }, { -6666, 10, -4 }, { 6441, 10, -4 }, { 104, 10, -2 }, { -7681, 10, -4 }, { -2663, 10, -4 }, { 28818, 10, -4 }, { 18381, 10, -4 }, { 22994, 10, -4 }, { -8621, 10, -4 }, { -17456, 10, -4 }, { 19529, 10, -4 }, { -6158, 10, -4 }, { -15361, 10, -4 }, { 21979, 10, -4 }, { -5749, 10, -4 }, { 10877, 10, -4 }, { -1302, 10, -3 }, { 10561, 10, -4 }, { -13306, 10, -4 }, { -19126, 10, -4 }, { -3944, 10, -4 }, { -7456, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3EF6800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1072226, 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 { 50777, 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 17240769440919712416", "10050765 1 17898278412627237302", "10076449 9 17704074022701181682", "10299344 5 18334010601490967614", "10411042 1 18124872616007153951", "10595046 47 18335135362872936666", "10669705 176 18413108334042594942", "11007060 377 17603869983786664123", "11135609 187 17313374605308512179", "11315181 36 18334011697023833815", "11991303 11 17131544055064767854", "12082328 90 18273214175247621278", "12089408 11 18335139783475224980", "12236239 1 18333729096069703655", "13631057 29 18411694409998696091", "14118638 360 18341610391513245675", "14251764 18 18113053844643173126", "14251764 46 17531242881470112542", "14394314 77 18261114015514931077", "14849402 71 18259990400556771332", "14856354 85 18059573633465278367", "15064981 194 17605855822235831174", "15183329 4 18259701203433798224", "15198563 99 15913056370186599704", "15328684 2 18116136806022053544", "15419008 47 17418369199194689112", "15461852 350 18413111675859382638", "15554971 5 18334009480968584098", "1577012 14 18261672593549191250", "16989713 51 17702933864263001199", "17093844 174 11314030171564118485", "17686467 74 18334853978496402673", "18335252 98 18131918169493301734", "18681886 176 18337664312667838019", "19301679 30 10882215663464147032", "2026 5 12966311328084038396", "21150785 3 18410009952919434598", "21779490 94 17488162963553769688", "21792961 116 16988565676112613726", "22224240 67 17167859777679843122", "23559900 14 18190173663087491961", "23569943 247 17388808678647878098", "23576562 1 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10, -2 }, { -587, 10, -2 }, { -595, 10, -2 }, { 7, 10, -1 }, { -35, 10, -2 }, { 27, 10, -2 }, { -317, 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 { 1321863, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 6, 4, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 0.63", "11 0.18", "12 0.36", "13 0.09", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 0.54", "25 0.12", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 0.28", "36 0.15", "37 0.15", "4 -0.48", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.63", "50 0.15", "51 0.15", "6 -0.55", "7 0.3", "8 0.12" } }, { 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 { "10", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "6 13 18 19 21 22 23 rings", "6 25 26 27 28 29 30 rings", "6 4 5 8 10 11 12 rings", "6 8 11 14 15 17 20 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }