PC-Compounds ::= { { id { id cid 22307088 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 11, 12, 13, 26, 10, 18, 22, 28, 9, 10, 11, 11, 19, 23, 28, 53, 13, 37, 38, 12, 14, 39, 40, 15, 41, 16, 17, 20, 42, 21, 43, 20, 21, 24, 25, 44, 45, 28, 46, 47, 29, 30, 33, 48, 34, 49, 50, 51, 52, 31, 32, 36, 31, 54, 32, 55, 56, 57, 35, 58, 35, 59, 60, 61, 62, 63 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 10, right 14, rtop 41, rbottom 15, parity opposite, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 46687, 10, -4 }, { 54809, 10, -4 }, { 16466, 10, -4 }, { -33934, 10, -4 }, { -59108, 10, -4 }, { 39517, 10, -4 }, { 62748, 10, -4 }, { -65399, 10, -4 }, { 40179, 10, -4 }, { 27531, 10, -4 }, { 50707, 10, -4 }, { 30063, 10, -4 }, { 42401, 10, -4 }, { 20515, 10, -4 }, { 624, 10, -3 }, { -2632, 10, -4 }, { 1611, 10, -4 }, { -2076, 10, -3 }, { 724, 10, -2 }, { -16131, 10, -4 }, { -11888, 10, -4 }, { -42449, 10, -4 }, { -79327, 10, -4 }, { 79269, 10, -4 }, { 75103, 10, -4 }, { 57373, 10, -4 }, { -106784, 10, -4 }, { -56587, 10, -4 }, { -86723, 10, -4 }, { -85658, 10, -4 }, { -10045, 10, -3 }, { -99387, 10, -4 }, { 88842, 10, -4 }, { 84675, 10, -4 }, { 91544, 10, -4 }, { -121462, 10, -4 }, { 48367, 10, -4 }, { 3079, 10, -3 }, { 42569, 10, -4 }, { 34299, 10, -4 }, { 22954, 10, -4 }, { 843, 10, -4 }, { 8407, 10, -4 }, { -22453, 10, -4 }, { -15438, 10, -4 }, { -42616, 10, -4 }, { -39453, 10, -4 }, { 77254, 10, -4 }, { 69823, 10, -4 }, { 66996, 10, -4 }, { 57933, 10, -4 }, { 49613, 10, -4 }, { -61553, 10, -4 }, { -8191, 10, -3 }, { -80606, 10, -4 }, { -106102, 10, -4 }, { -104216, 10, -4 }, { 94193, 10, -4 }, { 86784, 10, -4 }, { 98998, 10, -4 }, { -12663, 10, -3 }, { -125849, 10, -4 }, { -123396, 10, -4 } }, y { { -11792, 10, -4 }, { 33053, 10, -4 }, { 10766, 10, -4 }, { -1009, 10, -4 }, { 5574, 10, -4 }, { 10517, 10, -4 }, { 5318, 10, -4 }, { -5217, 10, -4 }, { 23244, 10, -4 }, { 5579, 10, -4 }, { 2762, 10, -4 }, { -749, 10, -3 }, { 34804, 10, -4 }, { -14748, 10, -4 }, { -11145, 10, -4 }, { -15309, 10, -4 }, { -3573, 10, -4 }, { -4333, 10, -4 }, { -4357, 10, -4 }, { -11904, 10, -4 }, { -168, 10, -4 }, { -5595, 10, -4 }, { -2819, 10, -4 }, { -3487, 10, -4 }, { -14824, 10, -4 }, { 43686, 10, -4 }, { 1906, 10, -4 }, { -995, 10, -4 }, { -7837, 10, -4 }, { 4562, 10, -4 }, { -5476, 10, -4 }, { 6923, 10, -4 }, { -13083, 10, -4 }, { -2442, 10, -3 }, { -23549, 10, -4 }, { 4433, 10, -4 }, { 2282, 10, -3 }, { 24755, 10, -4 }, { 44216, 10, -4 }, { 35246, 10, -4 }, { -24272, 10, -4 }, { -21212, 10, -4 }, { -254, 10, -4 }, { -1546, 10, -3 }, { 5734, 10, -4 }, { -16558, 10, -4 }, { -1244, 10, -4 }, { 4646, 10, -4 }, { -15581, 10, -4 }, { 41824, 10, -4 }, { 53228, 10, -4 }, { 44111, 10, -4 }, { -10669, 10, -4 }, { -136, 10, -2 }, { 8772, 10, -4 }, { -9421, 10, -4 }, { 12705, 10, -4 }, { -12402, 10, -4 }, { -32567, 10, -4 }, { -3102, 10, -3 }, { -3808, 10, -4 }, { 5329, 10, -4 }, { 13684, 10, -4 } }, z { { -2362, 10, -4 }, { -935, 10, -4 }, { 3872, 10, -4 }, { -12546, 10, -4 }, { -14935, 10, -4 }, { 8325, 10, -4 }, { 10134, 10, -4 }, { 4992, 10, -4 }, { 15362, 10, -4 }, { 3255, 10, -4 }, { 6351, 10, -4 }, { -3334, 10, -4 }, { 5781, 10, -4 }, { -9172, 10, -4 }, { -10056, 10, -4 }, { -13, 10, -3 }, { -20818, 10, -4 }, { -11729, 10, -4 }, { 6813, 10, -4 }, { -966, 10, -4 }, { -21655, 10, -4 }, { -2057, 10, -4 }, { 5708, 10, -4 }, { -5296, 10, -4 }, { 15626, 10, -4 }, { -10007, 10, -4 }, { 7126, 10, -4 }, { -488, 10, -3 }, { 16418, 10, -4 }, { -4291, 10, -4 }, { 17126, 10, -4 }, { -3583, 10, -4 }, { -859, 10, -3 }, { 12333, 10, -4 }, { 224, 10, -4 }, { 7896, 10, -4 }, { 22629, 10, -4 }, { 208, 10, -2 }, { 11393, 10, -4 }, { -1595, 10, -4 }, { -13839, 10, -4 }, { 8316, 10, -4 }, { -2863, 10, -3 }, { 7097, 10, -4 }, { -3006, 10, -3 }, { -17, 10, -2 }, { 7558, 10, -4 }, { -12223, 10, -4 }, { 25098, 10, -4 }, { -14852, 10, -4 }, { -4679, 10, -4 }, { -1771, 10, -3 }, { 12679, 10, -4 }, { 24278, 10, -4 }, { -1287, 10, -3 }, { 25529, 10, -4 }, { -11419, 10, -4 }, { -18016, 10, -4 }, { 19198, 10, -4 }, { -234, 10, -3 }, { 12931, 10, -4 }, { -2101, 10, -4 }, { 13415, 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 "0154611000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1096211, 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 { 45684, 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 12612754614633095319", "10533779 47 18334576810966221763", "10883706 142 17988923362834501911", "11061554 47 15267341795069225963", "11443803 9 15123788474984271575", "11456790 92 18342172250222720912", "11534866 41 18113900421157879098", "12013929 2 18114180800980309603", "12089408 11 17418085551175139159", "12098696 120 14620799306189087623", "12522641 24 18187079546972372154", "12522641 33 10592041367254363236", "12539745 222 17677049045752895125", "12559415 90 13326855496307443963", "12664476 115 18202561765987154953", "12728208 25 14273736222813995521", "13553643 46 18271530811332836217", "14251764 46 17821731620282759303", "14344974 52 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fvec { { 70629, 10, -2 }, { 4162, 10, -2 }, { 278, 10, -2 }, { 159, 10, -2 }, { 9182, 10, -2 }, { 399, 10, -2 }, { 2, 10, -1 }, { -601, 10, -2 }, { -1594, 10, -2 }, { -1025, 10, -2 }, { -13, 10, -2 }, { 53, 10, -2 }, { -8, 10, -2 }, { 4, 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 { 1509092, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 392, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 59, 45, 91, 54, 10, 68, 35, 33, 65, 57, 51, 50, 38, 84, 70, 88, 62, 77, 18, 43, 61, 44, 52, 34, 89, 73, 64, 72, 82, 87, 25, 16, 92, 49, 66, 48, 93, 53, 28, 71, 12, 74, 36, 67, 26, 17, 21, 37, 24, 41, 60, 81, 19, 31, 1, 23, 47, 69, 13, 76, 79, 32, 40, 58, 5, 86, 85, 90, 20, 11, 56, 7, 75, 80, 4, 22, 39, 29, 2, 42, 46, 14, 83, 15, 78, 30, 63, 55, 9, 27, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.24", "10 0.62", "11 0.65", "12 0.12", "13 0.28", "14 -0.18", "15 0.03", "16 -0.15", "17 -0.15", "18 0.08", "19 0.18", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.34", "23 0.12", "24 -0.15", "25 -0.15", "26 0.28", "27 -0.14", "28 0.57", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.14", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.57", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.42", "60 0.15", "7 -0.63", "8 -0.55", "9 0.3" } }, { 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 { 104, 10, -1 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 10 11 12 rings", "6 15 16 17 18 20 21 rings", "6 19 24 25 33 34 35 rings", "6 23 27 29 30 31 32 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }