PC-Compounds ::= { { id { id cid 45272452 }, 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 }, element { cl, cl, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 22, 23, 12, 10, 12, 34, 11, 19, 20, 13, 21, 40, 8, 12, 14, 27, 13, 15, 10, 11, 28, 29, 30, 31, 32, 33, 16, 35, 36, 37, 17, 38, 18, 39, 18, 41, 42, 43, 44, 45, 46, 47, 48, 22, 23, 24, 25, 26, 49, 26, 50, 51 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 14, below 27, 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 }, conformers { { x { { 5485, 10, -4 }, { 48968, 10, -4 }, { -24266, 10, -4 }, { -15451, 10, -4 }, { -43135, 10, -4 }, { 19461, 10, -4 }, { -2809, 10, -4 }, { -1517, 10, -4 }, { -37125, 10, -4 }, { -2626, 10, -3 }, { -3233, 10, -3 }, { -1536, 10, -3 }, { 9339, 10, -4 }, { -2572, 10, -4 }, { -11422, 10, -4 }, { 10292, 10, -4 }, { -10471, 10, -4 }, { 387, 10, -4 }, { -51796, 10, -4 }, { -37759, 10, -4 }, { 27963, 10, -4 }, { 22555, 10, -4 }, { 41798, 10, -4 }, { 30983, 10, -4 }, { 50226, 10, -4 }, { 44817, 10, -4 }, { 5498, 10, -4 }, { -41425, 10, -4 }, { -45133, 10, -4 }, { -30618, 10, -4 }, { -21913, 10, -4 }, { -27472, 10, -4 }, { -24584, 10, -4 }, { -7559, 10, -4 }, { -2763, 10, -4 }, { 6513, 10, -4 }, { -11192, 10, -4 }, { -20004, 10, -4 }, { 18691, 10, -4 }, { 22941, 10, -4 }, { -18195, 10, -4 }, { 1128, 10, -4 }, { -59824, 10, -4 }, { -56783, 10, -4 }, { -46315, 10, -4 }, { -45882, 10, -4 }, { -31485, 10, -4 }, { -31777, 10, -4 }, { 26932, 10, -4 }, { 61029, 10, -4 }, { 5138, 10, -3 } }, y { { 19235, 10, -4 }, { -12957, 10, -4 }, { -26446, 10, -4 }, { -5106, 10, -4 }, { 19419, 10, -4 }, { -6945, 10, -4 }, { -23929, 10, -4 }, { -1777, 10, -3 }, { 6243, 10, -4 }, { 2084, 10, -4 }, { 15694, 10, -4 }, { -18911, 10, -4 }, { -9652, 10, -4 }, { -39215, 10, -4 }, { -20339, 10, -4 }, { -4103, 10, -4 }, { -1479, 10, -3 }, { -6672, 10, -4 }, { 29478, 10, -4 }, { 24433, 10, -4 }, { 4096, 10, -4 }, { 16692, 10, -4 }, { 2446, 10, -4 }, { 27638, 10, -4 }, { 1339, 10, -3 }, { 25987, 10, -4 }, { -21006, 10, -4 }, { -2753, 10, -4 }, { 10935, 10, -4 }, { -4224, 10, -4 }, { 10909, 10, -4 }, { 24532, 10, -4 }, { 1036, 10, -3 }, { 319, 10, -4 }, { -43547, 10, -4 }, { -42759, 10, -4 }, { -43277, 10, -4 }, { -2657, 10, -3 }, { 2201, 10, -4 }, { -15389, 10, -4 }, { -16769, 10, -4 }, { -2355, 10, -4 }, { 32322, 10, -4 }, { 25617, 10, -4 }, { 38573, 10, -4 }, { 26999, 10, -4 }, { 3331, 10, -3 }, { 16721, 10, -4 }, { 37521, 10, -4 }, { 12278, 10, -4 }, { 34508, 10, -4 } }, z { { 6001, 10, -4 }, { -1288, 10, -4 }, { 19218, 10, -4 }, { 16765, 10, -4 }, { -69, 10, -2 }, { 569, 10, -4 }, { 8196, 10, -4 }, { -5618, 10, -4 }, { 13205, 10, -4 }, { 23103, 10, -4 }, { 2151, 10, -4 }, { 15339, 10, -4 }, { -8901, 10, -4 }, { 7459, 10, -4 }, { -15097, 10, -4 }, { -21662, 10, -4 }, { -2786, 10, -3 }, { -31142, 10, -4 }, { -727, 10, -4 }, { -19561, 10, -4 }, { 2522, 10, -4 }, { 5104, 10, -4 }, { 1876, 10, -4 }, { 704, 10, -3 }, { 3813, 10, -4 }, { 6395, 10, -4 }, { 14716, 10, -4 }, { 8608, 10, -4 }, { 19025, 10, -4 }, { 30927, 10, -4 }, { 27915, 10, -4 }, { 6487, 10, -4 }, { -3509, 10, -4 }, { 1339, 10, -3 }, { 17524, 10, -4 }, { 2461, 10, -4 }, { 2052, 10, -4 }, { -12731, 10, -4 }, { -24463, 10, -4 }, { 5041, 10, -4 }, { -35234, 10, -4 }, { -4108, 10, -3 }, { -7631, 10, -4 }, { 8211, 10, -4 }, { 1998, 10, -4 }, { -26453, 10, -4 }, { -18153, 10, -4 }, { -24546, 10, -4 }, { 9061, 10, -4 }, { 3344, 10, -4 }, { 7902, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2CD8400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 787915, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40595, 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 { "10764073 3 17026826348143623226", "11045515 52 17123371547911917543", "11578080 2 18113629993025827404", "11582403 64 18341607075782376895", "11725454 13 18413108329800238479", "12156800 1 17055507323950184763", "13103583 49 14418147192391769953", "13134695 92 17690285906772057151", "13583140 156 18340777047630048394", "14251764 3 18335424504619387221", "15848702 105 17845350276560692839", "17492 54 17632566141965487241", "20429585 67 9439108867145908406", "21033648 29 18040723540913383833", "21475661 188 18410294675012422040", "22907989 373 15697159723972126700", "23419403 2 17769977598618879047", "238 59 18059014969467140601", "2838139 119 18271237219097582269", "445580 2 18263366906359948686", "460360 51 18202008776152408428", "9862522 239 17559128768071434200" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51799, 10, -2 }, { 91, 10, -1 }, { 406, 10, -2 }, { 247, 10, -2 }, { 24, 10, -1 }, { 6, 10, -1 }, { 142, 10, -2 }, { -938, 10, -2 }, { -118, 10, -2 }, { -153, 10, -2 }, { -65, 10, -2 }, { -233, 10, -2 }, { 125, 10, -2 }, { 177, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1055998, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3019, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 13, 80, 77, 45, 21, 42, 86, 90, 29, 44, 28, 17, 22, 63, 91, 37, 76, 54, 50, 57, 9, 68, 82, 10, 88, 96, 36, 18, 87, 62, 95, 3, 24, 51, 33, 89, 32, 25, 74, 97, 16, 19, 46, 40, 58, 93, 56, 14, 47, 65, 31, 59, 79, 15, 66, 39, 73, 12, 20, 83, 11, 67, 30, 75, 41, 26, 70, 6, 7, 72, 8, 94, 69, 35, 4, 85, 52, 48, 2, 38, 23, 71, 61, 27, 5, 53, 55, 43, 92, 81, 34, 84, 78, 60, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 -0.18", "10 0.3", "11 0.27", "12 0.57", "13 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.27", "2 -0.18", "20 0.27", "21 0.1", "22 0.18", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "34 0.37", "38 0.15", "39 0.15", "4 -0.73", "40 0.4", "41 0.15", "42 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "6 -0.6", "7 0.2", "8 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 14 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 6 cation", "1 6 donor", "6 21 22 23 24 25 26 rings", "6 8 13 15 16 17 18 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }