PC-Compounds ::= { { id { id cid 22595194 }, 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 { br, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20 }, aid2 { 19, 14, 20, 14, 5, 6, 13, 7, 10, 21, 9, 11, 22, 8, 14, 23, 9, 12, 24, 25, 26, 11, 27, 28, 29, 30, 15, 16, 31, 32, 33, 17, 34, 18, 35, 19, 36, 19, 37, 38, 39, 40 }, order { single, single, single, double, 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, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 10, below 21, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 9, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 14, below 23, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 12, below 24, 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 { { 59716, 10, -4 }, { -14269, 10, -4 }, { -51, 10, -4 }, { -26042, 10, -4 }, { -24672, 10, -4 }, { -22051, 10, -4 }, { -9487, 10, -4 }, { -1409, 10, -4 }, { -6665, 10, -4 }, { -30556, 10, -4 }, { -28765, 10, -4 }, { 13585, 10, -4 }, { -39555, 10, -4 }, { -7205, 10, -4 }, { 22468, 10, -4 }, { 18451, 10, -4 }, { 3622, 10, -3 }, { 32203, 10, -4 }, { 41087, 10, -4 }, { -13002, 10, -4 }, { -30142, 10, -4 }, { -25019, 10, -4 }, { -6399, 10, -4 }, { -3029, 10, -4 }, { -2414, 10, -4 }, { -3126, 10, -4 }, { -41242, 10, -4 }, { -25756, 10, -4 }, { -22874, 10, -4 }, { -38586, 10, -4 }, { -42081, 10, -4 }, { -47293, 10, -4 }, { -40077, 10, -4 }, { 18809, 10, -4 }, { 12027, 10, -4 }, { 43006, 10, -4 }, { 35841, 10, -4 }, { -19088, 10, -4 }, { -2578, 10, -4 }, { -1669, 10, -3 } }, y { { -1927, 10, -4 }, { 27603, 10, -4 }, { 20872, 10, -4 }, { -11512, 10, -4 }, { 166, 10, -3 }, { -20862, 10, -4 }, { 4734, 10, -4 }, { -5913, 10, -4 }, { -202, 10, -2 }, { -488, 10, -4 }, { -15418, 10, -4 }, { -4935, 10, -4 }, { -14007, 10, -4 }, { 18493, 10, -4 }, { -7577, 10, -4 }, { -1398, 10, -4 }, { -6681, 10, -4 }, { -503, 10, -4 }, { -3145, 10, -4 }, { 41202, 10, -4 }, { 9451, 10, -4 }, { -31203, 10, -4 }, { 5122, 10, -4 }, { -405, 10, -3 }, { -23879, 10, -4 }, { -27056, 10, -4 }, { 1975, 10, -4 }, { 565, 10, -3 }, { -17222, 10, -4 }, { -20064, 10, -4 }, { -6764, 10, -4 }, { -13477, 10, -4 }, { -23923, 10, -4 }, { -10363, 10, -4 }, { 336, 10, -4 }, { -8776, 10, -4 }, { 2174, 10, -4 }, { 47425, 10, -4 }, { 44446, 10, -4 }, { 42307, 10, -4 } }, z { { -5181, 10, -4 }, { -5146, 10, -4 }, { 11771, 10, -4 }, { -10113, 10, -4 }, { -3588, 10, -4 }, { 564, 10, -4 }, { -346, 10, -3 }, { 4415, 10, -4 }, { 1497, 10, -4 }, { 10441, 10, -4 }, { 13194, 10, -4 }, { 2062, 10, -4 }, { -15066, 10, -4 }, { 2134, 10, -4 }, { 12486, 10, -4 }, { -10523, 10, -4 }, { 10326, 10, -4 }, { -12683, 10, -4 }, { -2258, 10, -4 }, { -873, 10, -4 }, { -902, 10, -3 }, { -1522, 10, -4 }, { -13958, 10, -4 }, { 15133, 10, -4 }, { -7946, 10, -4 }, { 9305, 10, -4 }, { 10534, 10, -4 }, { 18125, 10, -4 }, { 22245, 10, -4 }, { 14675, 10, -4 }, { -22887, 10, -4 }, { -7339, 10, -4 }, { -19696, 10, -4 }, { 22331, 10, -4 }, { -19073, 10, -4 }, { 18554, 10, -4 }, { -2257, 10, -3 }, { -7487, 10, -4 }, { -1604, 10, -4 }, { 9369, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0158C67A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 538001, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10366900 7 18342170090318738482", "104564 63 18337391539442548881", "11132069 177 18131072623243908563", "11578080 2 17534588733702348572", "11640471 11 17823708451726123132", "11680986 33 17908132527835126195", "12107183 9 17612867103270197626", "12236239 1 17894351077388809338", "12553582 1 18408885165382611659", "12788726 201 18337102355068445065", "13027679 85 18335143145833386937", "13140716 1 18337118980596334001", "133893 2 17908149033494541521", "13681431 1 18125999618591320193", "14142880 1 17969507013093839125", "16752209 62 18336253557692605762", "16945 1 18407759226889621915", "17134986 127 17472702425200812972", "17349148 13 17240485832145602290", "17357779 13 18130488812866549781", "1813 80 18200608002280173767", "18927931 339 18411709772685322526", "19868273 325 18413108389734666655", "200 152 18040431118233827350", "20510252 161 18340492162248727672", "20600515 1 18127431122548076790", "20671657 53 18197765795077463015", "21041028 32 18265632025126084769", "21339142 126 18412829053604099239", "21524375 3 17616245888858107345", "22094290 60 18412548700083448678", "2297311 6 18340784697183106334", "23402539 116 18412826889193952318", "23419403 2 17057201654331449017", "23557571 272 18201723916762729260", "23558518 356 17902502697530558547", "23559900 14 18410289251196558506", "23598288 3 18264765454753626914", "2748010 2 18267289018955223777", "3286 77 16415192438111495818", "350125 39 17762914168623925963", "6049 1 17774994670851563104", "81228 2 18341056216014194201" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40081, 10, -2 }, { 834, 10, -2 }, { 291, 10, -2 }, { 13, 10, -1 }, { 1161, 10, -2 }, { 406, 10, -2 }, { -2, 10, -2 }, { -303, 10, -2 }, { -165, 10, -2 }, { -322, 10, -2 }, { 12, 10, -2 }, { -25, 10, -2 }, { -31, 10, -2 }, { -36, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 841675, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2327, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 22, 46, 42, 34, 31, 21, 45, 44, 26, 27, 20, 30, 32, 9, 24, 47, 28, 17, 29, 23, 25, 39, 36, 38, 43, 18, 37, 10, 15, 41, 11, 3, 33, 40, 7, 16, 2, 19, 5, 14, 6, 13, 8, 4, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.11", "12 -0.14", "13 0.27", "14 0.66", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.11", "2 -0.43", "20 0.28", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.81", "5 0.27", "6 0.27", "7 0.06", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42, 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 { "5", "1 1 hydrophobe", "1 3 acceptor", "1 4 cation", "6 12 15 16 17 18 19 rings", "8 4 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }