PC-Compounds ::= { { id { id cid 25446013 }, 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 }, element { o, o, o, o, n, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 35, 36, 36, 36 }, aid2 { 16, 20, 25, 28, 26, 28, 11, 16, 46, 17, 19, 20, 8, 9, 22, 29, 10, 29, 12, 13, 37, 14, 38, 39, 15, 40, 41, 15, 42, 43, 44, 45, 17, 18, 47, 48, 49, 50, 21, 51, 52, 22, 23, 24, 53, 54, 25, 55, 27, 56, 26, 27, 57, 58, 59, 30, 31, 32, 34, 60, 35, 61, 34, 35, 36, 62, 63, 64, 65, 66 }, order { double, double, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 6, top 18, bottom 16, below 47, parity counterclockwise, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -18992, 10, -4 }, { 7777, 10, -4 }, { -54739, 10, -4 }, { -39693, 10, -4 }, { -27688, 10, -4 }, { -11608, 10, -4 }, { 25376, 10, -4 }, { 31566, 10, -4 }, { 3308, 10, -3 }, { 4522, 10, -3 }, { -31949, 10, -4 }, { -46456, 10, -4 }, { -32129, 10, -4 }, { -54609, 10, -4 }, { -45549, 10, -4 }, { -21478, 10, -4 }, { -18444, 10, -4 }, { -31206, 10, -4 }, { -20127, 10, -4 }, { 2333, 10, -4 }, { -25027, 10, -4 }, { 10594, 10, -4 }, { -38261, 10, -4 }, { -16249, 10, -4 }, { -42308, 10, -4 }, { -33717, 10, -4 }, { -20604, 10, -4 }, { -5301, 10, -3 }, { 43979, 10, -4 }, { 55103, 10, -4 }, { 6778, 10, -3 }, { 53256, 10, -4 }, { 76756, 10, -4 }, { 78606, 10, -4 }, { 64081, 10, -4 }, { 88334, 10, -4 }, { -25287, 10, -4 }, { -48392, 10, -4 }, { -49137, 10, -4 }, { -23705, 10, -4 }, { -31823, 10, -4 }, { -63915, 10, -4 }, { -57318, 10, -4 }, { -44314, 10, -4 }, { -49798, 10, -4 }, { -29497, 10, -4 }, { -11898, 10, -4 }, { -39491, 10, -4 }, { -34889, 10, -4 }, { -29496, 10, -4 }, { -14066, 10, -4 }, { -28227, 10, -4 }, { 978, 10, -3 }, { 7645, 10, -4 }, { -45306, 10, -4 }, { -6002, 10, -4 }, { -13879, 10, -4 }, { -60129, 10, -4 }, { -55229, 10, -4 }, { 69533, 10, -4 }, { 43524, 10, -4 }, { 88438, 10, -4 }, { 62523, 10, -4 }, { 93212, 10, -4 }, { 85125, 10, -4 }, { 95702, 10, -4 } }, y { { 3984, 10, -4 }, { -12507, 10, -4 }, { -24001, 10, -4 }, { -38701, 10, -4 }, { 25139, 10, -4 }, { 455, 10, -4 }, { 7583, 10, -4 }, { 6103, 10, -4 }, { 635, 10, -3 }, { 3879, 10, -4 }, { 2781, 10, -3 }, { 23733, 10, -4 }, { 42739, 10, -4 }, { 35427, 10, -4 }, { 47707, 10, -4 }, { 13283, 10, -4 }, { 12816, 10, -4 }, { 14028, 10, -4 }, { -10876, 10, -4 }, { -1684, 10, -4 }, { -18471, 10, -4 }, { 10458, 10, -4 }, { -16981, 10, -4 }, { -27046, 10, -4 }, { -24184, 10, -4 }, { -32577, 10, -4 }, { -34228, 10, -4 }, { -33225, 10, -4 }, { 3796, 10, -4 }, { 143, 10, -3 }, { -902, 10, -4 }, { 1467, 10, -4 }, { -3163, 10, -4 }, { -3199, 10, -4 }, { -83, 10, -3 }, { -561, 10, -3 }, { 22472, 10, -4 }, { 22693, 10, -4 }, { 14281, 10, -4 }, { 48181, 10, -4 }, { 44273, 10, -4 }, { 36779, 10, -4 }, { 33612, 10, -4 }, { 52187, 10, -4 }, { 55389, 10, -4 }, { 32233, 10, -4 }, { 21264, 10, -4 }, { 7959, 10, -4 }, { 24357, 10, -4 }, { 12002, 10, -4 }, { -1786, 10, -3 }, { -8371, 10, -4 }, { 18355, 10, -4 }, { 14172, 10, -4 }, { -10617, 10, -4 }, { -28394, 10, -4 }, { -40875, 10, -4 }, { -41471, 10, -4 }, { -27994, 10, -4 }, { -987, 10, -4 }, { 3253, 10, -4 }, { -4985, 10, -4 }, { -759, 10, -4 }, { 3863, 10, -4 }, { -10465, 10, -4 }, { -12221, 10, -4 } }, z { { 5273, 10, -4 }, { -21678, 10, -4 }, { 8962, 10, -4 }, { 20724, 10, -4 }, { 1344, 10, -4 }, { -20049, 10, -4 }, { -14381, 10, -4 }, { -2585, 10, -4 }, { -25279, 10, -4 }, { -20513, 10, -4 }, { 1486, 10, -3 }, { 17091, 10, -4 }, { 1792, 10, -3 }, { 11642, 10, -4 }, { 12571, 10, -4 }, { -2372, 10, -4 }, { -1729, 10, -3 }, { -25472, 10, -4 }, { -23833, 10, -4 }, { -19322, 10, -4 }, { -11844, 10, -4 }, { -15344, 10, -4 }, { -7626, 10, -4 }, { -498, 10, -3 }, { 3425, 10, -4 }, { 10143, 10, -4 }, { 6182, 10, -4 }, { 19915, 10, -4 }, { -6937, 10, -4 }, { 178, 10, -3 }, { -3556, 10, -4 }, { 15606, 10, -4 }, { 1876, 10, -3 }, { 4933, 10, -4 }, { 24095, 10, -4 }, { 27835, 10, -4 }, { 21723, 10, -4 }, { 27839, 10, -4 }, { 1226, 10, -3 }, { 1353, 10, -3 }, { 28779, 10, -4 }, { 17244, 10, -4 }, { 1175, 10, -4 }, { 2644, 10, -4 }, { 19112, 10, -4 }, { -5692, 10, -4 }, { -19635, 10, -4 }, { -21788, 10, -4 }, { -25072, 10, -4 }, { -36107, 10, -4 }, { -29774, 10, -4 }, { -30709, 10, -4 }, { -22872, 10, -4 }, { -549, 10, -3 }, { -12825, 10, -4 }, { -8284, 10, -4 }, { 11483, 10, -4 }, { 18715, 10, -4 }, { 29287, 10, -4 }, { -14285, 10, -4 }, { 20112, 10, -4 }, { 66, 10, -3 }, { 34851, 10, -4 }, { 30338, 10, -4 }, { 37114, 10, -4 }, { 23146, 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 "0184467D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 889526, 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 { 55979, 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 { "10074138 170 18410860932465577857", "10319688 67 18343025450304054577", "10930396 42 17988915721597214947", "11456790 92 17973750218879078187", "11607047 191 18054508002327349753", "11621639 183 17988353785857852272", "12655364 131 18044927988180182183", "12717326 150 16444173232505067698", "12788726 201 17977982238389867861", "13383661 66 14491903669170107465", "14190465 44 18342740697693030828", "14705955 166 18273495680115114379", "14950920 106 18335983163937597860", "15338160 23 18412540986032165195", "15444296 121 18341892987856313312", "15799311 1 17748824082492805158", "16067689 68 18260823762146631866", "16114785 44 17775565317481311695", "18603816 31 16733527352326300204", "19438510 23 17559955424479490184", "21033648 29 17561365072039001500", "21049683 118 18052268301862934739", "21639891 77 18335695092270857693", "23522609 53 17678486167437574396", "24180151 214 16453807453919677261", "244849 19 17630630958366215862", "312425 54 18340478964584418762", "376196 1 17269771109355904629", "4366758 6 18191024509379457541", "484985 159 17749099015696319087", "5080951 261 18335127700682675957", "563151 248 17968669215345211016", "58260988 114 17968097542545423707", "58260988 647 15647905980194560203", "6009941 240 18201433633108742776", "6691757 9 18335975372560844748", "7288768 16 18198911301504984173", "9896288 288 18411426094095210587", "9961470 85 18124602972398863866", "9981440 41 17774999051127348703" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6875, 10, -1 }, { 1986, 10, -2 }, { 509, 10, -2 }, { 299, 10, -2 }, { 5147, 10, -2 }, { 175, 10, -2 }, { -47, 10, -2 }, { 1, 10, 0 }, { 1631, 10, -2 }, { -1628, 10, -2 }, { 415, 10, -2 }, { 117, 10, -2 }, { -12, 10, -2 }, { -66, 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 { 148783, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3765, 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 { 1, 124, 46, 79, 104, 67, 102, 35, 71, 129, 68, 17, 19, 30, 114, 110, 145, 84, 86, 23, 87, 77, 48, 50, 112, 55, 29, 141, 22, 59, 89, 126, 11, 90, 123, 101, 20, 133, 113, 121, 52, 64, 111, 136, 38, 131, 72, 94, 34, 100, 143, 74, 44, 40, 130, 54, 138, 10, 36, 21, 144, 18, 37, 14, 135, 80, 15, 31, 85, 105, 16, 65, 98, 118, 139, 96, 26, 108, 47, 60, 7, 3, 119, 73, 33, 134, 63, 128, 58, 93, 109, 115, 61, 28, 125, 12, 76, 78, 81, 49, 41, 107, 32, 43, 39, 75, 25, 97, 24, 83, 6, 13, 146, 132, 66, 51, 120, 4, 95, 116, 88, 62, 117, 27, 122, 45, 5, 42, 8, 103, 70, 69, 127, 9, 92, 142, 99, 106, 140, 53, 2, 57, 137, 91, 82, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 -0.23", "11 0.3", "16 0.57", "17 0.36", "19 0.44", "2 -0.57", "20 0.57", "21 -0.14", "22 0.32", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 0.56", "29 0.46", "3 -0.36", "30 0.05", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.15", "35 -0.15", "36 0.14", "4 -0.36", "46 0.37", "5 -0.73", "55 0.15", "56 0.15", "57 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 0.58", "8 -0.71", "9 -0.42" } }, { 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 { 116, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 8 10 29 cation", "5 11 12 13 14 15 rings", "5 3 4 25 26 28 rings", "5 7 8 9 10 29 rings", "6 21 23 24 25 26 27 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }