PC-Compounds ::= { { id { id cid 16746141 }, 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, 71, 72, 73 }, element { f, f, f, o, o, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 36, 36, 37, 37, 38, 38, 39, 40, 40, 40, 41 }, aid2 { 24, 24, 24, 25, 35, 11, 12, 15, 13, 14, 16, 23, 25, 60, 27, 35, 63, 33, 39, 67, 13, 42, 43, 14, 44, 45, 46, 47, 48, 49, 17, 50, 51, 18, 52, 53, 19, 20, 54, 55, 56, 21, 24, 22, 57, 23, 58, 23, 59, 26, 28, 32, 28, 30, 61, 31, 33, 36, 34, 40, 35, 37, 34, 62, 38, 64, 39, 65, 41, 66, 41, 68, 69, 70, 71, 72, 73 }, order { single, single, single, double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single } }, 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, 71, 72, 73 }, conformers { { x { { -467, 10, -2 }, { -62858, 10, -4 }, { -56197, 10, -4 }, { 3865, 10, -4 }, { 46353, 10, -4 }, { -64499, 10, -4 }, { -85727, 10, -4 }, { -6709, 10, -4 }, { 52862, 10, -4 }, { 91054, 10, -4 }, { -69128, 10, -4 }, { -75407, 10, -4 }, { -74808, 10, -4 }, { -81098, 10, -4 }, { -59111, 10, -4 }, { -91134, 10, -4 }, { -45293, 10, -4 }, { -10291, 10, -3 }, { -41808, 10, -4 }, { -35916, 10, -4 }, { -28947, 10, -4 }, { -23055, 10, -4 }, { -1957, 10, -3 }, { -51691, 10, -4 }, { 3934, 10, -4 }, { 16598, 10, -4 }, { 4071, 10, -3 }, { 28828, 10, -4 }, { 74743, 10, -4 }, { 40361, 10, -4 }, { 69161, 10, -4 }, { 16249, 10, -4 }, { 88153, 10, -4 }, { 28131, 10, -4 }, { 54939, 10, -4 }, { 69709, 10, -4 }, { 77184, 10, -4 }, { 96292, 10, -4 }, { 79971, 10, -4 }, { 5293, 10, -3 }, { 90539, 10, -4 }, { -6084, 10, -3 }, { -76796, 10, -4 }, { -83423, 10, -4 }, { -71667, 10, -4 }, { -78541, 10, -4 }, { -66775, 10, -4 }, { -735, 10, -2 }, { -89344, 10, -4 }, { -66284, 10, -4 }, { -57927, 10, -4 }, { -83496, 10, -4 }, { -94709, 10, -4 }, { -108148, 10, -4 }, { -110156, 10, -4 }, { -9981, 10, -3 }, { -38358, 10, -4 }, { -26162, 10, -4 }, { -16366, 10, -4 }, { -506, 10, -3 }, { 28441, 10, -4 }, { 6964, 10, -4 }, { 61226, 10, -4 }, { 27676, 10, -4 }, { 59677, 10, -4 }, { 73052, 10, -4 }, { 100066, 10, -4 }, { 106688, 10, -4 }, { 8037, 10, -3 }, { 5087, 10, -3 }, { 59373, 10, -4 }, { 58351, 10, -4 }, { 96587, 10, -4 } }, y { { -39838, 10, -4 }, { -27335, 10, -4 }, { -2553, 10, -3 }, { 5583, 10, -4 }, { 14191, 10, -4 }, { 11278, 10, -4 }, { 22969, 10, -4 }, { -1481, 10, -3 }, { -7155, 10, -4 }, { 22246, 10, -4 }, { 4976, 10, -4 }, { 18816, 10, -4 }, { 15448, 10, -4 }, { 29279, 10, -4 }, { 1278, 10, -4 }, { 32958, 10, -4 }, { -3159, 10, -4 }, { 40304, 10, -4 }, { -16666, 10, -4 }, { 6464, 10, -4 }, { -2055, 10, -3 }, { 2581, 10, -4 }, { -10926, 10, -4 }, { -27144, 10, -4 }, { -6642, 10, -4 }, { -13765, 10, -4 }, { -13897, 10, -4 }, { -7203, 10, -4 }, { 14622, 10, -4 }, { -27156, 10, -4 }, { 10291, 10, -4 }, { -27022, 10, -4 }, { 18513, 10, -4 }, { -33719, 10, -4 }, { 6042, 10, -4 }, { 16155, 10, -4 }, { 10008, 10, -4 }, { 18286, 10, -4 }, { 20856, 10, -4 }, { -34572, 10, -4 }, { 13947, 10, -4 }, { -99, 10, -4 }, { -2617, 10, -4 }, { 12069, 10, -4 }, { 24045, 10, -4 }, { 10253, 10, -4 }, { 2219, 10, -3 }, { 3694, 10, -3 }, { 34141, 10, -4 }, { -6874, 10, -4 }, { 5689, 10, -4 }, { 40197, 10, -4 }, { 27921, 10, -4 }, { 45992, 10, -4 }, { 33373, 10, -4 }, { 4753, 10, -3 }, { 17055, 10, -4 }, { -31061, 10, -4 }, { 10618, 10, -4 }, { -24803, 10, -4 }, { 3012, 10, -4 }, { -32415, 10, -4 }, { -1251, 10, -3 }, { -44021, 10, -4 }, { 14048, 10, -4 }, { 6736, 10, -4 }, { 25535, 10, -4 }, { 21355, 10, -4 }, { 23328, 10, -4 }, { -44827, 10, -4 }, { -35236, 10, -4 }, { -29637, 10, -4 }, { 13659, 10, -4 } }, z { { -13335, 10, -4 }, { -6052, 10, -4 }, { -26675, 10, -4 }, { 6327, 10, -4 }, { 12, 10, -2 }, { -4767, 10, -4 }, { 10999, 10, -4 }, { 1313, 10, -4 }, { 8585, 10, -4 }, { -21772, 10, -4 }, { 7658, 10, -4 }, { -11066, 10, -4 }, { 173, 10, -2 }, { -1421, 10, -4 }, { -13965, 10, -4 }, { 20195, 10, -4 }, { -9959, 10, -4 }, { 14016, 10, -4 }, { -9949, 10, -4 }, { -6215, 10, -4 }, { -6198, 10, -4 }, { -246, 10, -3 }, { -2452, 10, -4 }, { -13901, 10, -4 }, { 5354, 10, -4 }, { 849, 10, -3 }, { 1003, 10, -3 }, { 7098, 10, -4 }, { -8596, 10, -4 }, { 14349, 10, -4 }, { 3595, 10, -4 }, { 1281, 10, -3 }, { -8841, 10, -4 }, { 15738, 10, -4 }, { 4401, 10, -4 }, { -21818, 10, -4 }, { 1506, 10, -3 }, { 254, 10, -3 }, { -29687, 10, -4 }, { 17555, 10, -4 }, { 14517, 10, -4 }, { 12734, 10, -4 }, { 5589, 10, -4 }, { -14368, 10, -4 }, { -19954, 10, -4 }, { 26209, 10, -4 }, { 20571, 10, -4 }, { 643, 10, -4 }, { -6736, 10, -4 }, { -15226, 10, -4 }, { -23965, 10, -4 }, { 23305, 10, -4 }, { 29261, 10, -4 }, { 2178, 10, -3 }, { 9605, 10, -4 }, { 6405, 10, -4 }, { -6277, 10, -4 }, { -616, 10, -3 }, { 272, 10, -4 }, { 531, 10, -4 }, { 3627, 10, -4 }, { 14411, 10, -4 }, { 10753, 10, -4 }, { 19171, 10, -4 }, { -25262, 10, -4 }, { 24575, 10, -4 }, { -24952, 10, -4 }, { 2129, 10, -4 }, { -40201, 10, -4 }, { 20817, 10, -4 }, { 8724, 10, -4 }, { 2569, 10, -3 }, { 23545, 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 "00FF869D00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1119964, 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 { 66066, 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 { "10533779 47 15719665473590648584", "12013929 112 17274831215894753012", "12125137 17 18186527613357331324", "12133447 93 18060134371146044928", "12144603 126 18410576167280187433", "12539765 74 18409453592279717870", "12592606 108 10592044670047095304", "14359421 15 8718241523098031937", "14394314 77 18409726270656815193", "150020 25 17132119065460415476", "15064986 266 18335140895271342771", "15198563 99 16487266460605314008", "15400415 2 18336248098742667883", "15554971 5 18338500993698647218", "1577012 14 18411409614078667010", "15773879 343 18410856533955538577", "16992752 21 18267296720365251959", "1754908 1 14273735153166503020", "18393751 57 16877657972710689962", "19302320 297 17385445441099801108", "23522609 53 18410859837158999899", "23576562 1 16915638479935780593", "24204213 265 13758064191344466520", "24771293 8 18040711498325999078", "3711267 37 18411143553982805072", "3986486 107 18270971241270042372", "4073 2 17967529081980930099", "4169191 19 17894903057547546215", "44880568 143 18058447780523526656", "5470011 282 15769499841824007496", "57303763 39 10881399826016432960", "5937810 71 18342737437949386185", "6204607 403 18334023812832398484" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7853, 10, -1 }, { 3815, 10, -2 }, { 459, 10, -2 }, { 218, 10, -2 }, { 38, 10, -1 }, { 181, 10, -2 }, { -81, 10, -2 }, { -4472, 10, -2 }, { 195, 10, -2 }, { 435, 10, -2 }, { 54, 10, -2 }, { -6, 10, -1 }, { -43, 10, -2 }, { -1022, 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 { 1713097, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4287, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 105, 59, 31, 94, 95, 80, 103, 49, 20, 88, 82, 40, 68, 13, 69, 36, 72, 98, 48, 67, 66, 97, 50, 17, 26, 76, 106, 57, 77, 104, 47, 3, 58, 52, 21, 42, 96, 37, 22, 100, 16, 73, 70, 24, 111, 92, 109, 23, 27, 99, 19, 101, 110, 56, 83, 53, 112, 71, 86, 81, 55, 14, 9, 41, 11, 15, 34, 60, 62, 61, 54, 102, 18, 108, 46, 90, 44, 39, 63, 74, 29, 107, 33, 51, 78, 12, 43, 87, 25, 75, 30, 32, 93, 35, 79, 89, 4, 2, 45, 7, 28, 64, 91, 84, 6, 1, 38, 8, 65, 85, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.34", "10 0.03", "11 0.27", "12 0.27", "13 0.27", "14 0.27", "15 0.41", "16 0.27", "17 -0.14", "19 -0.14", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.12", "24 1.16", "25 0.54", "26 0.09", "27 0.12", "28 -0.15", "3 -0.34", "30 -0.14", "31 0.09", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.54", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.3", "4 -0.57", "40 0.14", "41 -0.15", "5 -0.57", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.37", "61 0.15", "62 0.15", "63 0.37", "64 0.15", "65 0.15", "66 0.15", "67 0.27", "68 0.15", "69 0.15", "7 -0.81", "73 0.15", "8 -0.55", "9 -0.55" } }, { 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 { 112, 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 { "13", "1 10 cation", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 8 donor", "1 9 donor", "5 10 29 33 36 39 rings", "6 17 19 20 21 22 23 rings", "6 26 27 28 30 32 34 rings", "6 29 31 33 37 38 41 rings", "6 6 7 11 12 13 14 rings" } } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }