PC-Compounds ::= { { id { id cid 65280633 }, 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, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 5, 12, 6, 8, 12, 11, 17, 30, 12, 18, 18, 7, 11, 21, 9, 22, 23, 10, 24, 25, 10, 13, 14, 26, 27, 15, 28, 16, 29, 16, 31, 32, 33, 34, 35, 19, 20, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 11, below 21, 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 }, conformers { { x { { -21796, 10, -4 }, { -2753, 10, -4 }, { 6633, 10, -4 }, { -26125, 10, -4 }, { -37823, 10, -4 }, { 1435, 10, -4 }, { 14137, 10, -4 }, { 6969, 10, -4 }, { 24749, 10, -4 }, { 21266, 10, -4 }, { 3295, 10, -4 }, { -1633, 10, -3 }, { 38147, 10, -4 }, { 31339, 10, -4 }, { 48057, 10, -4 }, { 44658, 10, -4 }, { 8518, 10, -4 }, { -37903, 10, -4 }, { -50651, 10, -4 }, { -55823, 10, -4 }, { -6289, 10, -4 }, { 18164, 10, -4 }, { 11511, 10, -4 }, { 4925, 10, -4 }, { 6294, 10, -4 }, { 11138, 10, -4 }, { -5996, 10, -4 }, { 40929, 10, -4 }, { 28824, 10, -4 }, { -809, 10, -4 }, { 58417, 10, -4 }, { 52365, 10, -4 }, { 16738, 10, -4 }, { -596, 10, -4 }, { 11086, 10, -4 }, { -49336, 10, -4 }, { -58345, 10, -4 }, { -4862, 10, -3 }, { -65261, 10, -4 }, { -57548, 10, -4 } }, y { { 20301, 10, -4 }, { 3758, 10, -4 }, { -3247, 10, -3 }, { 831, 10, -4 }, { 17852, 10, -4 }, { -9522, 10, -4 }, { -8057, 10, -4 }, { 11781, 10, -4 }, { 292, 10, -4 }, { 9842, 10, -4 }, { -19136, 10, -4 }, { 7058, 10, -4 }, { -108, 10, -3 }, { 17677, 10, -4 }, { 6791, 10, -4 }, { 16152, 10, -4 }, { -41656, 10, -4 }, { 7303, 10, -4 }, { 2459, 10, -4 }, { -10177, 10, -4 }, { -13681, 10, -4 }, { -17872, 10, -4 }, { -2998, 10, -4 }, { 22479, 10, -4 }, { 9271, 10, -4 }, { -15518, 10, -4 }, { -19469, 10, -4 }, { -8315, 10, -4 }, { 25044, 10, -4 }, { -35961, 10, -4 }, { 5628, 10, -4 }, { 22286, 10, -4 }, { -38408, 10, -4 }, { -42622, 10, -4 }, { -51574, 10, -4 }, { 301, 10, -4 }, { 1025, 10, -3 }, { -18379, 10, -4 }, { -13397, 10, -4 }, { -8325, 10, -4 } }, z { { -9698, 10, -4 }, { 392, 10, -4 }, { -1922, 10, -4 }, { 5931, 10, -4 }, { -555, 10, -3 }, { 5161, 10, -4 }, { 13649, 10, -4 }, { -7166, 10, -4 }, { 7022, 10, -4 }, { -2652, 10, -4 }, { -6634, 10, -4 }, { -25, 10, -3 }, { 10922, 10, -4 }, { -8491, 10, -4 }, { 5074, 10, -4 }, { -4649, 10, -4 }, { -13084, 10, -4 }, { 2599, 10, -4 }, { 8165, 10, -4 }, { 118, 10, -3 }, { 1178, 10, -3 }, { 16397, 10, -4 }, { 23041, 10, -4 }, { -5869, 10, -4 }, { -17827, 10, -4 }, { -13386, 10, -4 }, { -12474, 10, -4 }, { 18545, 10, -4 }, { -16084, 10, -4 }, { 411, 10, -3 }, { 8118, 10, -4 }, { -9223, 10, -4 }, { -19546, 10, -4 }, { -19074, 10, -4 }, { -9236, 10, -4 }, { 18836, 10, -4 }, { 7516, 10, -4 }, { 206, 10, -3 }, { 5687, 10, -4 }, { -9476, 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 "03E41A7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 394605, 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 { 40844, 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 { "10906281 52 18041578987436355329", "10922049 32 18409732859109662878", "11488393 25 18196389034447171234", "11578080 2 15649006354414599694", "11963148 33 18335697308422020811", "12107183 9 17319559194483924673", "12403259 118 18040984129469720168", "12592029 89 18411141303413991626", "12788726 201 17835239326535450598", "12839892 36 18410846677242334243", "13911882 115 18339938064582151779", "14787075 74 18187645846884239385", "14863182 85 18337685151928558935", "15131766 46 14564517646936760804", "15196674 1 18040431066573082329", "15502722 9 18269277859058776743", "15906896 17 18118405279125692682", "15927050 60 17474116878623467453", "16752209 62 18126834117831166030", "18186145 218 17632285804928354576", "18222031 100 12107507030956828848", "18681886 176 18408882971182123400", "18785283 64 18338235947478291398", "200 152 18113329834894198061", "20028762 73 18058166309831344895", "20261772 1 18335700580500161057", "204376 136 18413388747808760368", "20602899 9 18059871579419860202", "20645477 70 18334574594683331982", "21054139 6 18201146772053366367", "21267235 1 17968101910379620096", "21524375 3 18334576871311482640", "22079108 93 18059849631577802305", "22224240 67 18273213140556122203", "22620623 9 17628925813600613950", "22956985 138 18117555120056076786", "23557571 272 17677337096044726909", "23559900 14 18050001095806620223", "25147074 1 17825377738479767584", "298252 57 18409166645144724882", "314173 85 10881674681334982600", "42630746 31 18343024358754529294", "458136 41 18272092656128610691", "465052 167 17894636971448719283", "474229 33 18409166653608071419", "5104073 3 17967530134453568057", "5283173 99 17023444367206053381", "59554788 248 18190719995432604838", "59755656 215 18334860472086105759", "633830 44 17131823291915162553", "6442390 28 18272367624161361031", "6669772 16 18202570553786045126", "69090 78 18337389439382947640", "7364860 26 18196651787518214606", "81228 2 17691945464733511090", "81539 233 18339078194437569486", "84936 31 17842825638733582646", "9709674 26 18187651245948085899" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39552, 10, -2 }, { 983, 10, -2 }, { 314, 10, -2 }, { 113, 10, -2 }, { 727, 10, -2 }, { 435, 10, -2 }, { 1, 10, -2 }, { -401, 10, -2 }, { 19, 10, -1 }, { -79, 10, -2 }, { -189, 10, -2 }, { -36, 10, -2 }, { 27, 10, -2 }, { 9, 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 { 821346, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2277, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 146, 22, 139, 121, 70, 24, 4, 55, 41, 112, 102, 122, 75, 128, 154, 18, 99, 90, 6, 61, 59, 87, 96, 78, 71, 14, 145, 83, 125, 104, 91, 28, 20, 57, 93, 31, 17, 47, 111, 51, 77, 23, 80, 89, 21, 73, 130, 88, 66, 127, 33, 110, 140, 84, 81, 103, 141, 54, 3, 50, 16, 152, 29, 86, 8, 116, 52, 38, 120, 39, 11, 69, 143, 68, 137, 150, 7, 97, 147, 107, 64, 9, 148, 124, 34, 46, 37, 74, 134, 144, 2, 15, 123, 25, 45, 32, 48, 53, 133, 5, 76, 153, 135, 113, 149, 118, 79, 92, 62, 42, 10, 60, 119, 12, 65, 36, 43, 26, 100, 56, 138, 94, 35, 106, 44, 126, 105, 13, 131, 108, 115, 85, 95, 49, 151, 63, 129, 67, 27, 117, 98, 142, 109, 136, 82, 19, 101, 58, 132, 72, 40, 114 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 -0.14", "11 0.27", "12 0.46", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.27", "18 0.34", "19 0.18", "2 -0.82", "28 0.15", "29 0.15", "3 -0.9", "30 0.36", "31 0.15", "32 0.15", "4 -0.57", "5 -0.51", "6 0.37", "7 0.14", "8 0.51", "9 -0.14" } }, { 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 { 48, 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 20 hydrophobe", "1 3 cation", "1 3 donor", "3 2 4 12 cation", "3 4 5 18 cation", "5 1 4 5 12 18 rings", "6 2 6 7 8 9 10 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 20, 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 } } }