PC-Compounds ::= { { id { id cid 67972139 }, 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 }, element { cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 20, 15, 6, 10, 15, 8, 11, 38, 12, 17, 42, 7, 8, 23, 9, 16, 24, 25, 26, 11, 27, 28, 13, 29, 30, 31, 32, 14, 15, 33, 14, 34, 35, 36, 37, 39, 40, 41, 18, 19, 20, 43, 21, 44, 22, 22, 45, 46 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 23, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 16, below 24, parity any, type tetrahedral }, tetrahedral { center 12, above 5, top 14, bottom 15, below 33, 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 }, conformers { { x { { -53201, 10, -4 }, { 6839, 10, -4 }, { 17102, 10, -4 }, { 52524, 10, -4 }, { -17749, 10, -4 }, { 30621, 10, -4 }, { 37508, 10, -4 }, { 38652, 10, -4 }, { 52327, 10, -4 }, { 1504, 10, -3 }, { 59307, 10, -4 }, { -7195, 10, -4 }, { 5284, 10, -4 }, { -6728, 10, -4 }, { 6119, 10, -4 }, { 30772, 10, -4 }, { -31085, 10, -4 }, { -34964, 10, -4 }, { -40659, 10, -4 }, { -48416, 10, -4 }, { -54111, 10, -4 }, { -57989, 10, -4 }, { 303, 10, -2 }, { 37245, 10, -4 }, { 38588, 10, -4 }, { 34005, 10, -4 }, { 57481, 10, -4 }, { 53205, 10, -4 }, { 24387, 10, -4 }, { 11041, 10, -4 }, { 69665, 10, -4 }, { 59752, 10, -4 }, { -8557, 10, -4 }, { 1889, 10, -4 }, { 10501, 10, -4 }, { -6145, 10, -4 }, { -15916, 10, -4 }, { 52651, 10, -4 }, { 3069, 10, -3 }, { 3606, 10, -3 }, { 20419, 10, -4 }, { -15396, 10, -4 }, { -27859, 10, -4 }, { -37777, 10, -4 }, { -61565, 10, -4 }, { -68507, 10, -4 } }, y { { 25147, 10, -4 }, { -18833, 10, -4 }, { 1043, 10, -4 }, { -7601, 10, -4 }, { -10354, 10, -4 }, { -3334, 10, -4 }, { 5547, 10, -4 }, { -3523, 10, -4 }, { 1668, 10, -4 }, { 14956, 10, -4 }, { 145, 10, -3 }, { -469, 10, -4 }, { 16071, 10, -4 }, { 6684, 10, -4 }, { -7301, 10, -4 }, { 4588, 10, -4 }, { -7328, 10, -4 }, { 585, 10, -3 }, { -17468, 10, -4 }, { 8889, 10, -4 }, { -14429, 10, -4 }, { -1252, 10, -4 }, { -13616, 10, -4 }, { 1608, 10, -3 }, { 6192, 10, -4 }, { -10554, 10, -4 }, { 8751, 10, -4 }, { -822, 10, -3 }, { 19889, 10, -4 }, { 20209, 10, -4 }, { -1881, 10, -4 }, { 11547, 10, -4 }, { 6607, 10, -4 }, { 26453, 10, -4 }, { 137, 10, -2 }, { -783, 10, -4 }, { 12322, 10, -4 }, { -17033, 10, -4 }, { -5733, 10, -4 }, { 10742, 10, -4 }, { 8114, 10, -4 }, { -19894, 10, -4 }, { 14046, 10, -4 }, { -27782, 10, -4 }, { -22324, 10, -4 }, { 967, 10, -4 } }, z { { -6833, 10, -4 }, { -4558, 10, -4 }, { 1956, 10, -4 }, { 1019, 10, -3 }, { 2743, 10, -4 }, { -766, 10, -4 }, { -1135, 10, -3 }, { 12323, 10, -4 }, { -12619, 10, -4 }, { 5786, 10, -4 }, { 942, 10, -4 }, { 2571, 10, -4 }, { 1743, 10, -3 }, { 16059, 10, -4 }, { -34, 10, -3 }, { -2507, 10, -3 }, { 684, 10, -4 }, { -1738, 10, -4 }, { 1012, 10, -4 }, { -3835, 10, -4 }, { -1082, 10, -4 }, { -3507, 10, -4 }, { -4611, 10, -4 }, { -8309, 10, -4 }, { 17392, 10, -4 }, { 19347, 10, -4 }, { -1922, 10, -3 }, { -17318, 10, -4 }, { 8576, 10, -4 }, { -2972, 10, -4 }, { -332, 10, -4 }, { 5199, 10, -4 }, { -5706, 10, -4 }, { 18351, 10, -4 }, { 2679, 10, -3 }, { 24106, 10, -4 }, { 18013, 10, -4 }, { 6303, 10, -4 }, { -28735, 10, -4 }, { -32426, 10, -4 }, { -24662, 10, -4 }, { 5263, 10, -4 }, { -2103, 10, -4 }, { 2884, 10, -4 }, { -828, 10, -4 }, { -5124, 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 "040D2C2B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 533553, 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 { 40596, 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 { "10595046 47 17895196644389754591", "11089746 13 15430032188429391663", "11646440 116 17417819477798496251", "11796584 16 18334577958033732314", "12107183 9 17246373505688935801", "12166972 35 18408046217179340812", "12236239 1 18187363229810003746", "12403259 415 18272081730085108017", "12516196 113 16415479363190357971", "13167372 99 17676767582880156340", "13533116 47 17676480619657707298", "13544653 18 15769782350843214897", "13685833 64 16343706556097727375", "13782708 43 18058168513492607775", "13862211 1 17989204858616174782", "14251752 14 18334856082682159584", "14386348 63 17561086912085803734", "14787075 74 12247677175591276454", "14840074 17 15554447409622988876", "14848160 23 17489588961071677358", "15183329 4 18040435481751483444", "15788980 27 18113338617479644467", "1601671 61 18411698759798130117", "17844677 252 18410857706892365249", "1813 80 15482408515772337033", "18222031 100 17346601885095599840", "19141452 34 15913044356471540079", "19489759 90 18410573989879123635", "200 152 16056883515789572473", "20645477 70 17275102872902875849", "21033648 29 16056587725708314643", "21033650 10 18118710749815433508", "21279426 13 18199470973976138063", "21503847 285 16008746922347832076", "21709351 56 18271515477417757149", "22079108 93 12463278195064465734", "221357 26 18131066052840913297", "22224240 67 15267051563561234058", "22393880 68 18202274827869981487", "23198884 109 17748828527335082913", "23402539 116 17967529064958412909", "23536379 177 17894346670430331122", "23559900 14 17917424367061622193", "23569914 152 15833686800074451661", "23569943 247 15503758721065169392", "2838139 119 17095530607910941540", "3004659 81 18261673684576951146", "3009799 131 17775000176345716480", "314173 85 17132122346140040817", "34797466 226 18130516321894762413", "4072396 5 18271796887822551010", "474 4 16009038335857708181", "5104073 3 15141533583534602168", "5283173 99 18130505232342471553", "542803 24 17676487250596568683", "59755656 215 18202007586542029990", "59755656 520 15719396131463648857", "633830 44 16443065006340940377", "7495541 125 18262237827982167281", "7808743 9 18042117662393304285", "8272917 22 17458625575931688066" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43381, 10, -2 }, { 1463, 10, -2 }, { 174, 10, -2 }, { 148, 10, -2 }, { 277, 10, -2 }, { 39, 10, -2 }, { 28, 10, -2 }, { 35, 10, -2 }, { 33, 10, -1 }, { 263, 10, -2 }, { 0, 10, 0 }, { -186, 10, -2 }, { 5, 10, -1 }, { 3, 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 { 899317, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2468, 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, 124, 177, 139, 148, 167, 13, 93, 99, 126, 129, 77, 52, 101, 87, 94, 92, 194, 30, 39, 214, 66, 222, 21, 147, 70, 174, 53, 106, 213, 49, 146, 128, 192, 169, 121, 64, 180, 28, 96, 172, 132, 176, 117, 138, 178, 224, 149, 142, 186, 127, 95, 217, 38, 40, 27, 143, 116, 98, 119, 48, 153, 37, 158, 83, 72, 114, 208, 44, 144, 24, 161, 179, 160, 225, 35, 33, 133, 207, 211, 156, 60, 145, 80, 201, 183, 185, 118, 202, 79, 47, 136, 131, 51, 206, 215, 191, 16, 157, 108, 2, 26, 135, 34, 89, 112, 97, 187, 68, 59, 181, 11, 150, 189, 85, 25, 195, 165, 190, 212, 120, 90, 36, 170, 19, 75, 45, 175, 54, 65, 199, 123, 163, 154, 134, 219, 196, 46, 6, 113, 200, 111, 220, 122, 168, 226, 197, 209, 188, 205, 3, 14, 223, 20, 152, 73, 31, 9, 5, 227, 107, 171, 103, 15, 67, 23, 63, 109, 7, 141, 173, 12, 71, 218, 166, 76, 82, 140, 198, 159, 43, 110, 74, 100, 84, 22, 91, 41, 155, 81, 56, 164, 204, 184, 17, 102, 203, 182, 55, 10, 8, 193, 58, 32, 57, 130, 162, 151, 4, 18, 61, 78, 216, 88, 50, 115, 221, 125, 86, 29, 105, 69, 137, 210, 42, 104, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.18", "10 0.3", "11 0.27", "12 0.43", "15 0.57", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.18", "21 -0.15", "22 -0.15", "3 -0.66", "38 0.36", "4 -0.9", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.87", "6 0.3", "8 0.27" } }, { 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 { 52, 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 { "8", "1 2 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "6 17 18 19 20 21 22 rings", "6 3 10 12 13 14 15 rings", "6 4 6 7 8 9 11 rings" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }