PC-Compounds ::= { { id { id cid 11646821 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 6, 9, 32, 14, 15, 40, 11, 21, 14, 22, 26, 29, 10, 13, 31, 8, 11, 15, 12, 16, 12, 17, 19, 20, 14, 33, 34, 35, 36, 37, 18, 38, 18, 39, 41, 23, 42, 24, 43, 22, 26, 44, 25, 45, 25, 46, 47, 27, 28, 48, 30, 49, 30, 50, 51 }, order { single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 13, bottom 10, below 31, 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 }, conformers { { x { { -30805, 10, -4 }, { 15066, 10, -4 }, { 16321, 10, -4 }, { 33674, 10, -4 }, { 46064, 10, -4 }, { -23568, 10, -4 }, { 976, 10, -4 }, { -10961, 10, -4 }, { -26674, 10, -4 }, { -26425, 10, -4 }, { 12799, 10, -4 }, { -15058, 10, -4 }, { -26816, 10, -4 }, { 21369, 10, -4 }, { 265, 10, -3 }, { -18519, 10, -4 }, { -34213, 10, -4 }, { -30134, 10, -4 }, { -16412, 10, -4 }, { -38972, 10, -4 }, { 28641, 10, -4 }, { 36964, 10, -4 }, { -19039, 10, -4 }, { -416, 10, -2 }, { -31633, 10, -4 }, { 3275, 10, -3 }, { 23458, 10, -4 }, { 28123, 10, -4 }, { 50226, 10, -4 }, { 41748, 10, -4 }, { -12791, 10, -4 }, { -39611, 10, -4 }, { -918, 10, -3 }, { -37451, 10, -4 }, { -24458, 10, -4 }, { -21072, 10, -4 }, { -3792, 10, -4 }, { -15579, 10, -4 }, { -4328, 10, -3 }, { 18921, 10, -4 }, { -35988, 10, -4 }, { -6603, 10, -4 }, { -46978, 10, -4 }, { 46809, 10, -4 }, { -11282, 10, -4 }, { -51419, 10, -4 }, { -33682, 10, -4 }, { 12825, 10, -4 }, { 21153, 10, -4 }, { 60939, 10, -4 }, { 4561, 10, -3 } }, y { { -5944, 10, -4 }, { 37542, 10, -4 }, { 6562, 10, -4 }, { 22026, 10, -4 }, { -11678, 10, -4 }, { -17111, 10, -4 }, { 26272, 10, -4 }, { 2341, 10, -3 }, { 7413, 10, -4 }, { -19169, 10, -4 }, { 18668, 10, -4 }, { 10192, 10, -4 }, { -29602, 10, -4 }, { 25892, 10, -4 }, { 37875, 10, -4 }, { 3384, 10, -3 }, { 17848, 10, -4 }, { 31061, 10, -4 }, { -24085, 10, -4 }, { -16079, 10, -4 }, { 255, 10, -3 }, { 9975, 10, -4 }, { -25979, 10, -4 }, { -17973, 10, -4 }, { -22924, 10, -4 }, { -10282, 10, -4 }, { -20214, 10, -4 }, { -3234, 10, -3 }, { -23602, 10, -4 }, { -34147, 10, -4 }, { -15631, 10, -4 }, { -7466, 10, -4 }, { 2289, 10, -4 }, { -32189, 10, -4 }, { -28025, 10, -4 }, { -3825, 10, -3 }, { 46392, 10, -4 }, { 4425, 10, -3 }, { 15816, 10, -4 }, { 44763, 10, -4 }, { 3918, 10, -3 }, { -26562, 10, -4 }, { -12386, 10, -4 }, { 6498, 10, -4 }, { -29849, 10, -4 }, { -15635, 10, -4 }, { -24412, 10, -4 }, { -18874, 10, -4 }, { -40368, 10, -4 }, { -24503, 10, -4 }, { -43514, 10, -4 } }, z { { 16382, 10, -4 }, { -15062, 10, -4 }, { 1579, 10, -4 }, { -15486, 10, -4 }, { 4892, 10, -4 }, { 1114, 10, -3 }, { -1924, 10, -4 }, { 548, 10, -3 }, { 14531, 10, -4 }, { -3603, 10, -4 }, { -3449, 10, -4 }, { 7325, 10, -4 }, { 19363, 10, -4 }, { -11647, 10, -4 }, { -9201, 10, -4 }, { 10865, 10, -4 }, { 19903, 10, -4 }, { 1807, 10, -3 }, { -11777, 10, -4 }, { -8526, 10, -4 }, { -2185, 10, -4 }, { -10377, 10, -4 }, { -25344, 10, -4 }, { -22093, 10, -4 }, { -30503, 10, -4 }, { 2974, 10, -4 }, { 5648, 10, -4 }, { 10602, 10, -4 }, { 9718, 10, -4 }, { 12704, 10, -4 }, { 12621, 10, -4 }, { 2118, 10, -3 }, { 2816, 10, -4 }, { 187, 10, -2 }, { 29948, 10, -4 }, { 1586, 10, -3 }, { -1093, 10, -3 }, { 9785, 10, -4 }, { 25542, 10, -4 }, { -2099, 10, -3 }, { 22286, 10, -4 }, { -7858, 10, -4 }, { -2191, 10, -4 }, { -1336, 10, -3 }, { -31888, 10, -4 }, { -26104, 10, -4 }, { -41065, 10, -4 }, { 4004, 10, -4 }, { 12813, 10, -4 }, { 11178, 10, -4 }, { 16555, 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 "00B1B76500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 962054, 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 { 55956, 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 { "10483366 6 17831830510051079725", "10622 236 18341040883044478455", "11135926 11 18041852834493145652", "11427363 43 18055602149788321807", "11524674 6 17479441353668706416", "11552529 35 18057872572743459816", "11720765 8 17982978380662038349", "12156800 1 17111222704818274249", "12539773 59 17843716414998077355", "12553582 1 17553785236208297021", "12788726 201 18131077064772816465", "13004483 165 17916287481156093007", "13911987 19 17395030080525403844", "14674994 50 18053921992583285700", "14725015 67 16823635362649218283", "15403338 16 17968671414954237027", "15420108 30 17406829584570304593", "16110190 28 18119823404533336466", "19026451 147 17840290439571316118", "19311894 1 17624429958063301894", "19319366 153 17689167024762089927", "20028762 73 17617093603802611181", "21133410 90 17487301977424493141", "21315764 21 18046317963992646159", "2132832 1 18341877611139761306", "238 59 17756689098691139735", "238918 7 17331963815737343894", "4017518 198 17627512627214937318", "44880168 125 17623844626940770394", "463206 1 17839175560771672127", "563151 97 18191872446828336652", "6287921 2 16979856238556168425", "6438754 60 17984405602520706007", "7471813 234 18270102626171514862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59248, 10, -2 }, { 873, 10, -2 }, { 587, 10, -2 }, { 242, 10, -2 }, { 64, 10, -1 }, { 217, 10, -2 }, { -92, 10, -2 }, { -657, 10, -2 }, { 112, 10, -2 }, { -22, 10, -2 }, { -52, 10, -2 }, { -262, 10, -2 }, { -114, 10, -2 }, { -532, 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 { 1330403, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3088, 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, 24, 95, 107, 3, 104, 171, 182, 25, 176, 190, 44, 42, 31, 91, 23, 22, 164, 18, 101, 100, 133, 150, 20, 152, 39, 34, 183, 178, 115, 56, 179, 84, 55, 87, 94, 89, 173, 54, 28, 192, 66, 163, 78, 189, 57, 60, 69, 154, 51, 8, 168, 138, 29, 11, 116, 37, 81, 181, 90, 9, 180, 108, 147, 40, 129, 79, 191, 93, 118, 158, 17, 122, 21, 186, 36, 143, 151, 80, 121, 113, 52, 5, 98, 62, 187, 120, 38, 102, 141, 111, 75, 167, 105, 106, 6, 139, 109, 74, 48, 10, 27, 7, 15, 35, 86, 96, 132, 41, 4, 148, 157, 172, 142, 117, 67, 110, 99, 71, 45, 185, 174, 165, 30, 70, 144, 13, 16, 47, 92, 85, 166, 72, 103, 140, 170, 26, 128, 50, 114, 153, 125, 32, 65, 53, 193, 33, 112, 73, 156, 77, 46, 124, 136, 58, 68, 135, 88, 61, 19, 146, 177, 43, 97, 64, 127, 155, 49, 14, 76, 162, 63, 169, 137, 145, 123, 161, 159, 130, 131, 2, 119, 184, 82, 149, 59, 126, 83, 188, 12, 175, 160, 134 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.87", "10 -0.14", "11 0.26", "12 -0.15", "14 0.11", "15 -0.3", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.03", "20 -0.15", "21 0.31", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.31", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.57", "30 -0.15", "32 0.4", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.27", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "6 0.51", "7 -0.05", "8 0.05", "9 0.1" } }, { 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 { 5, 10, 0 } }, { 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 cation", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "3 2 4 14 cation", "5 2 7 11 14 15 rings", "6 10 19 20 23 24 25 rings", "6 3 4 11 14 21 22 rings", "6 5 26 27 28 29 30 rings", "6 8 9 12 16 17 18 rings" } } }, count { heavy-atom 30, 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 4 } } }