PC-Compounds ::= { { id { id cid 69928714 }, 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 }, element { f, o, n, n, n, n, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 25, 19, 7, 10, 13, 8, 9, 12, 19, 20, 22, 17, 20, 8, 11, 28, 29, 30, 10, 31, 32, 33, 34, 35, 36, 37, 14, 15, 38, 39, 40, 16, 41, 18, 42, 17, 19, 18, 43, 21, 23, 24, 44, 45, 46, 25, 47, 26, 48, 27, 27, 49, 50 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 11, below 28, 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 }, conformers { { x { { -69516, 10, -4 }, { -378, 10, -3 }, { 65225, 10, -4 }, { 36883, 10, -4 }, { -22147, 10, -4 }, { -18548, 10, -4 }, { 59725, 10, -4 }, { 45851, 10, -4 }, { 42304, 10, -4 }, { 5605, 10, -3 }, { 68784, 10, -4 }, { 23029, 10, -4 }, { 78485, 10, -4 }, { 14535, 10, -4 }, { 17724, 10, -4 }, { 687, 10, -4 }, { -4746, 10, -4 }, { 3904, 10, -4 }, { -8474, 10, -4 }, { -26496, 10, -4 }, { -40964, 10, -4 }, { -31603, 10, -4 }, { -48548, 10, -4 }, { -47062, 10, -4 }, { -6223, 10, -3 }, { -60744, 10, -4 }, { -68329, 10, -4 }, { 58539, 10, -4 }, { 4689, 10, -3 }, { 41665, 10, -4 }, { 43047, 10, -4 }, { 35816, 10, -4 }, { 5498, 10, -3 }, { 60092, 10, -4 }, { 71174, 10, -4 }, { 7817, 10, -3 }, { 63873, 10, -4 }, { 85955, 10, -4 }, { 81961, 10, -4 }, { 78521, 10, -4 }, { 18687, 10, -4 }, { 24024, 10, -4 }, { -97, 10, -4 }, { -38289, 10, -4 }, { -37558, 10, -4 }, { -26564, 10, -4 }, { -43899, 10, -4 }, { -41246, 10, -4 }, { -65494, 10, -4 }, { -78982, 10, -4 } }, y { { -3883, 10, -4 }, { 28046, 10, -4 }, { 1752, 10, -4 }, { -1335, 10, -4 }, { 13713, 10, -4 }, { -953, 10, -3 }, { -6726, 10, -4 }, { -12199, 10, -4 }, { 7923, 10, -4 }, { 12921, 10, -4 }, { -18651, 10, -4 }, { -3265, 10, -4 }, { 7097, 10, -4 }, { 7534, 10, -4 }, { -15977, 10, -4 }, { 5539, 10, -4 }, { -7166, 10, -4 }, { -17912, 10, -4 }, { 16882, 10, -4 }, { 503, 10, -4 }, { -2323, 10, -4 }, { 24765, 10, -4 }, { -1758, 10, -4 }, { -5571, 10, -4 }, { -4439, 10, -4 }, { -8255, 10, -4 }, { -7686, 10, -4 }, { -684, 10, -4 }, { -19373, 10, -4 }, { -17553, 10, -4 }, { 2804, 10, -4 }, { 16636, 10, -4 }, { 1933, 10, -3 }, { 19162, 10, -4 }, { -24515, 10, -4 }, { -15423, 10, -4 }, { -25332, 10, -4 }, { -882, 10, -4 }, { 13838, 10, -4 }, { 12633, 10, -4 }, { 17429, 10, -4 }, { -24593, 10, -4 }, { -27889, 10, -4 }, { 25145, 10, -4 }, { 22972, 10, -4 }, { 34413, 10, -4 }, { 764, 10, -4 }, { -6037, 10, -4 }, { -10783, 10, -4 }, { -9771, 10, -4 } }, z { { 20396, 10, -4 }, { -5781, 10, -4 }, { 4457, 10, -4 }, { 1674, 10, -4 }, { -3513, 10, -4 }, { 456, 10, -4 }, { -6349, 10, -4 }, { -2353, 10, -4 }, { 11643, 10, -4 }, { 7244, 10, -4 }, { -9738, 10, -4 }, { 1367, 10, -4 }, { 1233, 10, -4 }, { -1003, 10, -4 }, { 3436, 10, -4 }, { -1298, 10, -4 }, { 763, 10, -4 }, { 3132, 10, -4 }, { -3738, 10, -4 }, { -1651, 10, -4 }, { -2099, 10, -4 }, { -5238, 10, -4 }, { 9595, 10, -4 }, { -14217, 10, -4 }, { 9171, 10, -4 }, { -1464, 10, -3 }, { -2947, 10, -4 }, { -15458, 10, -4 }, { 5898, 10, -4 }, { -10977, 10, -4 }, { 21325, 10, -4 }, { 13103, 10, -4 }, { -1614, 10, -4 }, { 1531, 10, -3 }, { -796, 10, -4 }, { -14352, 10, -4 }, { -16902, 10, -4 }, { 678, 10, -4 }, { 915, 10, -3 }, { -8224, 10, -4 }, { -2754, 10, -4 }, { 5452, 10, -4 }, { 478, 10, -3 }, { 3411, 10, -4 }, { -14239, 10, -4 }, { -6205, 10, -4 }, { 19089, 10, -4 }, { -23388, 10, -4 }, { -24075, 10, -4 }, { -3274, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B070A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 9108, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35554, 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 18114177579923610600", "10050765 1 18120651327492475350", "10299344 5 17418374701042350766", "10591671 39 17894353267716440670", "10670039 82 18114182974407718332", "11315181 36 16660363684552052077", "11524674 6 15339114663035034815", "11646440 116 18408047324727002337", "11963148 33 18113614616437526315", "12166972 35 18272933830159059064", "12236239 1 17775849029967242747", "12403259 415 18271795818454822200", "12516196 113 18411416228591793509", "12616971 3 13829837037561443240", "12730499 353 18342177744251172578", "12916748 109 18335421253819319282", "13073987 5 18261388889415999114", "13140716 1 18119812662756831945", "13533116 47 17846499210788931482", "13782708 43 18272086050896300958", "13862211 1 18335976514985052939", "14123256 10 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"23569943 247 18199751332262312838", "23576562 1 12535043344504727993", "2747138 104 18261682540303338393", "283562 15 18335699382362878969", "3178227 256 18260557739971329523", "3383291 50 18114185267398463547", "34797466 226 18130794473600650364", "4325135 7 18273210915288348188", "4340502 62 16298380262789443866", "5104073 3 18263358084122726512", "5758199 1 18202002144174634130", "59682541 35 18335139846781520080", "59755656 215 18333447625720555446", "59755656 520 15195277634395385373", "9663363 56 18333726932107546589", "9862886 166 16805327712620773435", "9996256 80 18201435865948319886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52258, 10, -2 }, { 2063, 10, -2 }, { 194, 10, -2 }, { 112, 10, -2 }, { 88, 10, -1 }, { 86, 10, -2 }, { 13, 10, -2 }, { -437, 10, -2 }, { 81, 10, -2 }, { 65, 10, -2 }, { -39, 10, -2 }, { -142, 10, -2 }, { -11, 10, -2 }, { 95, 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 { 1136297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2861, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 4, 7, 5, 2, 8, 3 } } } } }, 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 -0.19", "10 0.27", "12 0.1", "13 0.27", "14 -0.15", "15 -0.15", "16 0.09", "17 0.18", "18 -0.15", "19 0.54", "2 -0.57", "20 0.42", "21 0.09", "22 0.3", "23 -0.15", "24 -0.15", "25 0.19", "26 -0.15", "27 -0.15", "3 -0.81", "4 -0.84", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "6 -0.63", "7 0.27", "8 0.37", "9 0.37" } }, { 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 { 32, 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 { "7", "1 2 acceptor", "1 3 cation", "1 4 cation", "6 12 14 15 16 17 18 rings", "6 21 23 24 25 26 27 rings", "6 3 4 7 8 9 10 rings", "6 5 6 16 17 19 20 rings" } } }, count { heavy-atom 27, 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 1 } } }