PC-Compounds ::= { { id { id cid 46889695 }, 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, 64, 65, 66, 67, 68, 69, 70 }, element { cl, f, f, f, f, f, f, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 21, 22, 22, 23, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 40, 40, 41, 41, 42 }, aid2 { 35, 38, 38, 38, 39, 39, 39, 16, 51, 18, 53, 24, 14, 17, 19, 19, 25, 23, 24, 30, 15, 18, 43, 16, 44, 45, 17, 46, 47, 48, 49, 50, 20, 22, 52, 24, 26, 27, 28, 23, 29, 25, 54, 31, 32, 55, 56, 57, 58, 59, 60, 35, 36, 61, 62, 63, 33, 64, 34, 65, 37, 39, 37, 38, 40, 41, 66, 67, 42, 68, 42, 69, 70 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 11, top 15, bottom 18, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 8, top 15, bottom 17, below 46, parity clockwise, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -5008, 10, -4 }, { 53277, 10, -4 }, { 53962, 10, -4 }, { 68929, 10, -4 }, { 32298, 10, -4 }, { 53358, 10, -4 }, { 38391, 10, -4 }, { -79758, 10, -4 }, { -61905, 10, -4 }, { -1818, 10, -4 }, { -53983, 10, -4 }, { -37925, 10, -4 }, { -934, 10, -4 }, { -65137, 10, -4 }, { -7582, 10, -3 }, { -7324, 10, -3 }, { -58068, 10, -4 }, { -70033, 10, -4 }, { -40794, 10, -4 }, { -31293, 10, -4 }, { 19325, 10, -4 }, { -17991, 10, -4 }, { -14645, 10, -4 }, { 4615, 10, -4 }, { -24891, 10, -4 }, { 29483, 10, -4 }, { 19913, 10, -4 }, { 22978, 10, -4 }, { -7865, 10, -4 }, { 64, 10, -2 }, { 30568, 10, -4 }, { 37633, 10, -4 }, { 398, 10, -2 }, { 46865, 10, -4 }, { -1407, 10, -4 }, { -4632, 10, -4 }, { 47949, 10, -4 }, { 55581, 10, -4 }, { 40957, 10, -4 }, { 8287, 10, -4 }, { 5061, 10, -4 }, { 1152, 10, -3 }, { -62215, 10, -4 }, { -86002, 10, -4 }, { -7407, 10, -3 }, { -76947, 10, -4 }, { -5357, 10, -3 }, { -55297, 10, -4 }, { -69552, 10, -4 }, { -80313, 10, -4 }, { -7753, 10, -3 }, { -33703, 10, -4 }, { -65231, 10, -4 }, { -22976, 10, -4 }, { 29126, 10, -4 }, { 19744, 10, -4 }, { 11547, 10, -4 }, { 21383, 10, -4 }, { 33469, 10, -4 }, { 16817, 10, -4 }, { 11407, 10, -4 }, { -649, 10, -4 }, { 13576, 10, -4 }, { 241, 10, -2 }, { 37068, 10, -4 }, { -9664, 10, -4 }, { 55141, 10, -4 }, { 13391, 10, -4 }, { 7555, 10, -4 }, { 19064, 10, -4 } }, y { { 19429, 10, -4 }, { -18943, 10, -4 }, { 2633, 10, -4 }, { -7272, 10, -4 }, { 19291, 10, -4 }, { 21114, 10, -4 }, { 31011, 10, -4 }, { 13622, 10, -4 }, { -27286, 10, -4 }, { -20622, 10, -4 }, { 2241, 10, -4 }, { -14819, 10, -4 }, { -14403, 10, -4 }, { -5865, 10, -4 }, { 4605, 10, -4 }, { 16106, 10, -4 }, { 16061, 10, -4 }, { -15696, 10, -4 }, { -189, 10, -3 }, { 7628, 10, -4 }, { -25064, 10, -4 }, { 3619, 10, -4 }, { -9599, 10, -4 }, { -19843, 10, -4 }, { -18346, 10, -4 }, { -14141, 10, -4 }, { -37929, 10, -4 }, { -29535, 10, -4 }, { 13401, 10, -4 }, { -13327, 10, -4 }, { -2731, 10, -4 }, { -1562, 10, -3 }, { 7199, 10, -4 }, { -5689, 10, -4 }, { 21055, 10, -4 }, { 15045, 10, -4 }, { 572, 10, -3 }, { -7261, 10, -4 }, { 19402, 10, -4 }, { 30354, 10, -4 }, { 24346, 10, -4 }, { 32001, 10, -4 }, { -11251, 10, -4 }, { 643, 10, -4 }, { 8055, 10, -4 }, { 25644, 10, -4 }, { 22796, 10, -4 }, { 19143, 10, -4 }, { -11502, 10, -4 }, { -1885, 10, -3 }, { 2095, 10, -3 }, { 17985, 10, -4 }, { -33405, 10, -4 }, { -2882, 10, -3 }, { -43508, 10, -4 }, { -36805, 10, -4 }, { -44565, 10, -4 }, { -21689, 10, -4 }, { -32674, 10, -4 }, { -3806, 10, -3 }, { -22487, 10, -4 }, { -11542, 10, -4 }, { -5136, 10, -4 }, { -1425, 10, -4 }, { -24416, 10, -4 }, { 9316, 10, -4 }, { 13465, 10, -4 }, { 36418, 10, -4 }, { 25652, 10, -4 }, { 39244, 10, -4 } }, z { { 19105, 10, -4 }, { -26831, 10, -4 }, { -29437, 10, -4 }, { -17261, 10, -4 }, { 30058, 10, -4 }, { 2497, 10, -3 }, { 12788, 10, -4 }, { -12872, 10, -4 }, { -4622, 10, -4 }, { 20631, 10, -4 }, { 494, 10, -4 }, { 2664, 10, -4 }, { -1692, 10, -4 }, { 5531, 10, -4 }, { 913, 10, -3 }, { -484, 10, -4 }, { -2291, 10, -4 }, { -5091, 10, -4 }, { -51, 10, -4 }, { -3386, 10, -4 }, { 9935, 10, -4 }, { -3972, 10, -4 }, { -1245, 10, -4 }, { 10068, 10, -4 }, { 1995, 10, -4 }, { 6335, 10, -4 }, { 135, 10, -3 }, { 2438, 10, -3 }, { -7441, 10, -4 }, { -14374, 10, -4 }, { 14285, 10, -4 }, { -4889, 10, -4 }, { 11011, 10, -4 }, { -8163, 10, -4 }, { 2268, 10, -4 }, { -20909, 10, -4 }, { -213, 10, -4 }, { -20161, 10, -4 }, { 19511, 10, -4 }, { -1492, 10, -4 }, { -2467, 10, -3 }, { -14962, 10, -4 }, { 14637, 10, -4 }, { 8515, 10, -4 }, { 19399, 10, -4 }, { 3392, 10, -4 }, { 5101, 10, -4 }, { -12432, 10, -4 }, { -15192, 10, -4 }, { -304, 10, -3 }, { -18863, 10, -4 }, { -5531, 10, -4 }, { -11408, 10, -4 }, { 4127, 10, -4 }, { 3499, 10, -4 }, { -9447, 10, -4 }, { 3884, 10, -4 }, { 31863, 10, -4 }, { 25074, 10, -4 }, { 27514, 10, -4 }, { -17099, 10, -4 }, { -22551, 10, -4 }, { -13826, 10, -4 }, { 22914, 10, -4 }, { -11194, 10, -4 }, { -28664, 10, -4 }, { -2767, 10, -4 }, { 5944, 10, -4 }, { -35159, 10, -4 }, { -17889, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB7ADF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1566815, 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 { 55821, 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 { "10165383 225 18335423457243355518", "10581848 31 18186519869911163525", "10864689 126 18409450262851732131", "11828532 37 18339654424788943150", "12107698 1 17346604028448044624", "12128747 34 18272360954710510889", "12156800 1 11826049956308504048", "12788726 201 17095803226812968980", "1361 2 17894639175068109748", "13617811 41 18040716948170648997", "13782708 43 16056602010901344887", "14020679 6 17313107488428181835", "14040222 383 17458635545062225803", "14114211 68 17896054178019464666", "14955137 171 18131355224008414053", "15183329 4 12103845666132445227", "15264996 19 17911821093094616896", "15324884 4 18051431835871985690", "15439362 3 17753067264719759116", "15840311 113 18131071541682699137", "15968369 153 17906173206963346611", "16728300 4 13612572281782965684", "17492 54 17386017195123735836", "19309040 13 17272278318074319688", "19315092 285 15648158682631292402", "20642791 35 18412261735500094024", "21033648 29 18340484586153355586", "24771293 8 18335692905541633889", "2818148 4 17839470990434653378", "3411729 13 18341322366637205329", "394071 54 18413666916056597705", "4093350 32 17561365092954466924", "513532 50 18343023289677035230", "5265222 85 17330005002089125540", "57527306 92 17095252432291572868", "70251023 43 17901386697286320563", "77296 10 17845370110872626791", "86090 222 18409727391679664218" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 79002, 10, -2 }, { 1726, 10, -2 }, { 382, 10, -2 }, { 237, 10, -2 }, { 2678, 10, -2 }, { 31, 10, -2 }, { 12, 10, -2 }, { -11, 10, -2 }, { -303, 10, -2 }, { -173, 10, -2 }, { 52, 10, -2 }, { -472, 10, -2 }, { -83, 10, -2 }, { 125, 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 { 1707641, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4389, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 7, 29, 30, 55, 52, 48, 54, 50, 37, 38, 42, 20, 15, 22, 51, 44, 61, 59, 32, 41, 39, 46, 58, 53, 17, 36, 24, 4, 43, 21, 27, 62, 8, 35, 26, 60, 56, 12, 33, 16, 28, 18, 13, 14, 23, 25, 31, 2, 5, 47, 9, 11, 49, 10, 19, 57, 45, 6, 34, 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 { "48", "1 -0.18", "10 -0.57", "11 -0.84", "12 -0.62", "13 -0.48", "14 0.37", "16 0.28", "17 0.37", "18 0.28", "19 0.41", "2 -0.34", "20 -0.15", "21 0.2", "23 0.12", "24 0.57", "25 0.16", "26 -0.14", "3 -0.34", "30 0.3", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.14", "35 0.18", "36 -0.15", "37 -0.15", "38 1.16", "39 1.16", "4 -0.34", "40 -0.15", "41 -0.15", "42 -0.15", "5 -0.34", "51 0.4", "52 0.15", "53 0.4", "54 0.15", "6 -0.34", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.34", "70 0.15", "8 -0.68", "9 -0.68" } }, { 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 { 1, 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 { "11", "1 10 acceptor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "3 11 12 19 cation", "3 21 27 28 hydrophobe", "5 11 14 15 16 17 rings", "6 12 19 20 22 23 25 rings", "6 26 31 32 33 34 37 rings", "6 29 35 36 40 41 42 rings" } } }, count { heavy-atom 42, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }