PC-Compounds ::= { { id { id cid 20179920 }, 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 }, element { s, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 14, 8, 14, 42, 14, 15, 43, 5, 6, 7, 23, 11, 12, 13, 9, 24, 25, 10, 26, 27, 9, 10, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 16, 17, 44, 18, 19, 45, 46, 47, 20, 48, 21, 49, 22, 50, 22, 51, 52 }, order { 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, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 16, bottom 17, below 44, 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, 51, 52 }, conformers { { x { { 17025, 10, -4 }, { 2404, 10, -4 }, { 2582, 10, -3 }, { -30731, 10, -4 }, { -3487, 10, -3 }, { -25043, 10, -4 }, { -20603, 10, -4 }, { -10521, 10, -4 }, { -20439, 10, -4 }, { -15864, 10, -4 }, { -40926, 10, -4 }, { -2258, 10, -3 }, { -45332, 10, -4 }, { 14726, 10, -4 }, { 25881, 10, -4 }, { 24809, 10, -4 }, { 38113, 10, -4 }, { 17772, 10, -4 }, { 30861, 10, -4 }, { 16786, 10, -4 }, { 29874, 10, -4 }, { 22836, 10, -4 }, { -39594, 10, -4 }, { -16523, 10, -4 }, { -32589, 10, -4 }, { -24949, 10, -4 }, { -11681, 10, -4 }, { -9351, 10, -4 }, { -16019, 10, -4 }, { -29242, 10, -4 }, { -24349, 10, -4 }, { -8309, 10, -4 }, { -45468, 10, -4 }, { -4879, 10, -3 }, { -3345, 10, -3 }, { -25675, 10, -4 }, { -17945, 10, -4 }, { -14896, 10, -4 }, { -49656, 10, -4 }, { -4108, 10, -3 }, { -53591, 10, -4 }, { 2155, 10, -4 }, { 34823, 10, -4 }, { 17242, 10, -4 }, { 47416, 10, -4 }, { 37999, 10, -4 }, { 3843, 10, -3 }, { 13006, 10, -4 }, { 36536, 10, -4 }, { 11293, 10, -4 }, { 34613, 10, -4 }, { 2207, 10, -3 } }, y { { 3602, 10, -3 }, { 18699, 10, -4 }, { 16591, 10, -4 }, { 2161, 10, -4 }, { -12345, 10, -4 }, { 8365, 10, -4 }, { 3062, 10, -4 }, { 24032, 10, -4 }, { 22771, 10, -4 }, { 17424, 10, -4 }, { -18225, 10, -4 }, { -20649, 10, -4 }, { -12961, 10, -4 }, { 23245, 10, -4 }, { 542, 10, -3 }, { -7778, 10, -4 }, { 6059, 10, -4 }, { -1838, 10, -3 }, { -9344, 10, -4 }, { -30544, 10, -4 }, { -21511, 10, -4 }, { -32111, 10, -4 }, { 7991, 10, -4 }, { 276, 10, -3 }, { 8665, 10, -4 }, { -413, 10, -4 }, { -298, 10, -3 }, { 34744, 10, -4 }, { 26683, 10, -4 }, { 28963, 10, -4 }, { 23319, 10, -4 }, { 17495, 10, -4 }, { -28009, 10, -4 }, { -11751, 10, -4 }, { -19882, 10, -4 }, { -31044, 10, -4 }, { -17423, 10, -4 }, { -21204, 10, -4 }, { -23014, 10, -4 }, { -10777, 10, -4 }, { -5998, 10, -4 }, { 10079, 10, -4 }, { 19703, 10, -4 }, { 6451, 10, -4 }, { 5219, 10, -4 }, { -2053, 10, -4 }, { 15577, 10, -4 }, { -17288, 10, -4 }, { -1325, 10, -4 }, { -38792, 10, -4 }, { -22745, 10, -4 }, { -41584, 10, -4 } }, z { { 13589, 10, -4 }, { -1582, 10, -4 }, { -1956, 10, -4 }, { 1046, 10, -4 }, { -1364, 10, -4 }, { -11776, 10, -4 }, { 12531, 10, -4 }, { 2074, 10, -4 }, { -9516, 10, -4 }, { 14813, 10, -4 }, { 11493, 10, -4 }, { -5423, 10, -4 }, { -12622, 10, -4 }, { 29, 10, -2 }, { -11197, 10, -4 }, { -3868, 10, -4 }, { -20322, 10, -4 }, { -9585, 10, -4 }, { 8603, 10, -4 }, { -2832, 10, -4 }, { 15355, 10, -4 }, { 9637, 10, -4 }, { 3941, 10, -4 }, { -157, 10, -2 }, { -19703, 10, -4 }, { 21956, 10, -4 }, { 10658, 10, -4 }, { 4047, 10, -4 }, { -18761, 10, -4 }, { -7355, 10, -4 }, { 1853, 10, -3 }, { 22754, 10, -4 }, { 9511, 10, -4 }, { 15529, 10, -4 }, { 19314, 10, -4 }, { -7166, 10, -4 }, { -14777, 10, -4 }, { 2324, 10, -4 }, { -13345, 10, -4 }, { -22469, 10, -4 }, { -10787, 10, -4 }, { -6865, 10, -4 }, { 1583, 10, -4 }, { -17853, 10, -4 }, { -14584, 10, -4 }, { -27683, 10, -4 }, { -25739, 10, -4 }, { -1929, 10, -3 }, { 13239, 10, -4 }, { -7278, 10, -4 }, { 2505, 10, -3 }, { 14893, 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 "0133EBD000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 58539, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30486, 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 18334582385954714159", "10764073 3 10844393438215785318", "114674 6 18195526123797669657", "12156800 1 15674546888509599975", "12553582 1 18341902878558762769", "12596599 1 17702395128818105831", "12633257 1 18268434529650909439", "12788726 201 17768533789670808312", "13083527 12 18268686442009116824", "13122387 1 17906170650845570235", "13140716 1 18124315175124798634", "14081887 123 17836347273626345146", "14178342 30 18271525308392676280", "14251705 54 18410290281113386546", "14251757 17 17678713714683109815", "14251757 5 16469539815904005982", "14787075 74 18270414909481825076", "15664445 248 17896599677494492845", "17134984 74 17980179101446428887", "17138139 8 16405326735229438751", "19026451 147 18268127899056962799", "20645477 70 18057881540619732805", "20715895 44 17829312602616420517", "20775530 9 18261956219703669471", "21285901 2 17823396345385192167", "21421861 104 18270975621419214089", "22749437 52 18052809256878006647", "23184049 29 18265332815596230454", "23557571 272 18055343648449304402", "23559900 14 18187635925367406253", "23728640 28 17403174794438569872", "238 59 18115037423237514002", "2818148 4 17911553950038007790", "2871803 45 18339085998292880852", "345986 75 18130794464767986603", "3797600 57 18339933696257195830", "463206 1 18266173010342570779", "5265222 85 15746154572319262446", "5309563 4 18191876836690282747", "57091435 65 18337942506532420106", "9795274 37 18260548887753867851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44664, 10, -2 }, { 753, 10, -2 }, { 434, 10, -2 }, { 164, 10, -2 }, { 403, 10, -2 }, { 66, 10, -2 }, { 7, 10, -2 }, { -38, 10, -1 }, { 112, 10, -2 }, { -216, 10, -2 }, { -138, 10, -2 }, { -55, 10, -2 }, { 1, 10, -1 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 899987, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2655, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 120, 118, 107, 111, 72, 99, 61, 117, 45, 66, 123, 36, 122, 58, 73, 60, 71, 89, 112, 116, 100, 20, 85, 93, 69, 33, 50, 65, 102, 90, 68, 32, 75, 12, 115, 43, 51, 94, 52, 91, 26, 39, 104, 18, 82, 53, 56, 83, 95, 87, 2, 106, 9, 44, 57, 67, 54, 49, 77, 28, 88, 23, 11, 70, 47, 98, 108, 97, 81, 103, 101, 29, 40, 113, 109, 124, 27, 41, 17, 84, 80, 24, 92, 38, 110, 42, 96, 30, 59, 37, 13, 14, 62, 74, 86, 19, 31, 119, 105, 78, 15, 121, 63, 16, 64, 8, 3, 34, 7, 76, 21, 79, 10, 4, 55, 5, 46, 6, 22, 35, 25, 114, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.38", "14 0.5", "15 0.44", "16 -0.14", "18 -0.15", "19 -0.15", "2 -0.73", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.73", "42 0.37", "43 0.37", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "8 0.3" } }, { 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 { 72, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 donor", "4 5 11 12 13 hydrophobe", "6 16 18 19 20 21 22 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 22, 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 3 } } }