PC-Compounds ::= { { id { id cid 54726654 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 17, 20, 20, 21, 21, 23, 23, 25, 25, 25 }, aid2 { 12, 18, 17, 18, 22, 25, 16, 37, 19, 24, 10, 19, 28, 13, 24, 33, 13, 18, 11, 26, 27, 14, 15, 13, 16, 20, 29, 21, 30, 23, 19, 31, 32, 22, 34, 22, 35, 24, 36, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { -4509, 10, -4 }, { -33643, 10, -4 }, { 30334, 10, -4 }, { 26344, 10, -4 }, { -37511, 10, -4 }, { 30365, 10, -4 }, { -29689, 10, -4 }, { 9185, 10, -4 }, { -12299, 10, -4 }, { -23755, 10, -4 }, { -9389, 10, -4 }, { 7463, 10, -4 }, { 1414, 10, -4 }, { 784, 10, -4 }, { -6211, 10, -4 }, { 21477, 10, -4 }, { -41282, 10, -4 }, { -1656, 10, -3 }, { -36102, 10, -4 }, { 14133, 10, -4 }, { 7137, 10, -4 }, { 17309, 10, -4 }, { 29102, 10, -4 }, { 2304, 10, -3 }, { 32866, 10, -4 }, { -24712, 10, -4 }, { -29494, 10, -4 }, { -28816, 10, -4 }, { -1544, 10, -4 }, { -13981, 10, -4 }, { -39246, 10, -4 }, { -52127, 10, -4 }, { 4473, 10, -4 }, { 22015, 10, -4 }, { 8894, 10, -4 }, { 39919, 10, -4 }, { 36046, 10, -4 }, { 43734, 10, -4 }, { 2916, 10, -3 }, { 28969, 10, -4 } }, y { { 24255, 10, -4 }, { 2267, 10, -3 }, { -20267, 10, -4 }, { 2363, 10, -3 }, { -775, 10, -3 }, { 6775, 10, -4 }, { -10661, 10, -4 }, { 10988, 10, -4 }, { 15965, 10, -4 }, { -23711, 10, -4 }, { -22799, 10, -4 }, { 19428, 10, -4 }, { 15377, 10, -4 }, { -25473, 10, -4 }, { -19275, 10, -4 }, { 19368, 10, -4 }, { 9737, 10, -4 }, { 20534, 10, -4 }, { -3749, 10, -4 }, { -24626, 10, -4 }, { -18428, 10, -4 }, { -21103, 10, -4 }, { 15131, 10, -4 }, { 10586, 10, -4 }, { -16604, 10, -4 }, { -29079, 10, -4 }, { -29331, 10, -4 }, { -6396, 10, -4 }, { -28195, 10, -4 }, { -17271, 10, -4 }, { 11738, 10, -4 }, { 9913, 10, -4 }, { 805, 10, -3 }, { -26695, 10, -4 }, { -15651, 10, -4 }, { 14798, 10, -4 }, { 22953, 10, -4 }, { -16362, 10, -4 }, { -6545, 10, -4 }, { -24093, 10, -4 } }, z { { -1525, 10, -3 }, { -6718, 10, -4 }, { -8559, 10, -4 }, { -18098, 10, -4 }, { -12371, 10, -4 }, { 26345, 10, -4 }, { 9321, 10, -4 }, { 18198, 10, -4 }, { 8058, 10, -4 }, { 7474, 10, -4 }, { 3211, 10, -4 }, { -4105, 10, -4 }, { 7613, 10, -4 }, { 12372, 10, -4 }, { -9907, 10, -4 }, { -5997, 10, -4 }, { 3591, 10, -4 }, { -353, 10, -3 }, { -827, 10, -4 }, { 8417, 10, -4 }, { -13863, 10, -4 }, { -47, 10, -2 }, { 4208, 10, -4 }, { 17231, 10, -4 }, { -22115, 10, -4 }, { 16978, 10, -4 }, { 11, 10, -4 }, { 18497, 10, -4 }, { 22632, 10, -4 }, { -17216, 10, -4 }, { 14149, 10, -4 }, { 2149, 10, -4 }, { 26691, 10, -4 }, { 15604, 10, -4 }, { -24199, 10, -4 }, { 347, 10, -3 }, { -17828, 10, -4 }, { -2342, 10, -3 }, { -24345, 10, -4 }, { -29092, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03430FFE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 529243, 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 { 5083, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "104564 63 18193831780795468816", "10759866 29 17460872045179210212", "12422481 6 18268123449860455674", "12596599 1 17702091479220384783", "128993 33 15885468944349878390", "13140716 1 18267579101236332449", "14251745 187 18410581656126565654", "14251757 17 18267891456806303598", "17093844 170 18409166610299936244", "17357779 13 18200883872314383958", "17492 54 17973750007327693710", "19930381 70 12857068902389693988", "20691752 17 18114178593271888175", "20775438 99 18056730274942554519", "20905425 154 18342178907696530791", "21141583 151 17693662515291213247", "23419403 2 18059572443505791538", "3052486 1 18115021897031114986", "35225 105 17914037957290154085", "5265222 85 17983018045054359412", "90525 40 18118118310748263937" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48377, 10, -2 }, { 594, 10, -2 }, { 402, 10, -2 }, { 193, 10, -2 }, { 339, 10, -2 }, { 57, 10, -2 }, { 22, 10, -2 }, { -45, 10, -2 }, { -73, 10, -2 }, { -59, 10, -2 }, { -5, 10, -1 }, { -18, 10, -1 }, { -19, 10, -2 }, { 107, 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 { 1015176, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2753, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 114, 100, 17, 154, 151, 55, 135, 12, 153, 6, 2, 42, 156, 24, 41, 185, 130, 93, 50, 37, 54, 58, 113, 23, 137, 5, 87, 109, 173, 60, 74, 76, 167, 90, 181, 45, 20, 107, 64, 34, 21, 177, 164, 52, 3, 132, 134, 4, 96, 10, 57, 152, 121, 97, 63, 170, 149, 131, 84, 82, 11, 61, 62, 116, 146, 127, 163, 111, 110, 15, 78, 141, 104, 92, 44, 68, 188, 40, 148, 46, 94, 71, 99, 85, 106, 165, 115, 7, 133, 33, 176, 9, 14, 136, 105, 65, 119, 155, 161, 8, 18, 48, 183, 189, 27, 66, 75, 101, 69, 79, 26, 123, 124, 112, 30, 178, 32, 142, 25, 129, 72, 125, 47, 138, 120, 139, 182, 157, 162, 36, 22, 95, 98, 39, 147, 77, 160, 91, 29, 70, 73, 38, 143, 35, 16, 172, 171, 179, 186, 13, 67, 174, 145, 83, 81, 122, 150, 187, 140, 118, 80, 168, 89, 126, 19, 175, 49, 158, 159, 59, 53, 117, 31, 108, 103, 144, 102, 51, 43, 166, 128, 56, 169, 86, 180, 184, 88 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 0.44", "11 -0.14", "12 -0.01", "13 0.29", "14 -0.15", "15 -0.15", "16 0.12", "17 0.29", "18 0.43", "19 0.57", "2 -0.29", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.14", "24 0.62", "25 0.28", "28 0.37", "29 0.15", "3 -0.36", "30 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.73", "8 -0.49", "9 -0.57" } }, { 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 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 9 12 13 18 rings", "6 11 14 15 20 21 22 rings", "6 8 12 13 16 23 24 rings" } } }, count { heavy-atom 25, 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 18 } } }