PC-Compounds ::= { { id { id cid 70249357 }, 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 }, element { o, o, o, o, o, 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, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 11, 47, 17, 18, 56, 26, 61, 26, 17, 19, 48, 28, 29, 58, 9, 10, 11, 34, 12, 35, 36, 13, 37, 38, 15, 39, 14, 40, 41, 14, 42, 43, 44, 45, 16, 17, 46, 18, 20, 22, 21, 26, 49, 23, 50, 24, 51, 52, 25, 53, 25, 54, 27, 28, 55, 29, 30, 57, 31, 32, 59, 33, 60, 33, 62, 63 }, order { single, single, double, single, 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, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 8, bottom 15, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 17, bottom 16, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 21, bottom 26, below 49, parity clockwise, 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 }, conformers { { x { { 31233, 10, -4 }, { 2896, 10, -4 }, { 9051, 10, -4 }, { -3621, 10, -4 }, { -21817, 10, -4 }, { -5369, 10, -4 }, { -3572, 10, -3 }, { 38528, 10, -4 }, { 50314, 10, -4 }, { 43082, 10, -4 }, { 27282, 10, -4 }, { 6191, 10, -3 }, { 5469, 10, -3 }, { 6635, 10, -3 }, { 13852, 10, -4 }, { 8244, 10, -4 }, { 3392, 10, -4 }, { 6132, 10, -4 }, { -16223, 10, -4 }, { 5204, 10, -4 }, { -29742, 10, -4 }, { 98, 10, -3 }, { 52, 10, -4 }, { -32527, 10, -4 }, { -206, 10, -3 }, { -14301, 10, -4 }, { -35241, 10, -4 }, { -32891, 10, -4 }, { -37207, 10, -4 }, { -36216, 10, -4 }, { -40111, 10, -4 }, { -39116, 10, -4 }, { -4103, 10, -3 }, { 34972, 10, -4 }, { 47068, 10, -4 }, { 53869, 10, -4 }, { 46379, 10, -4 }, { 34896, 10, -4 }, { 26103, 10, -4 }, { 70354, 10, -4 }, { 58867, 10, -4 }, { 51224, 10, -4 }, { 58082, 10, -4 }, { 74201, 10, -4 }, { 70736, 10, -4 }, { 15546, 10, -4 }, { 25283, 10, -4 }, { -4072, 10, -4 }, { -16072, 10, -4 }, { 673, 10, -3 }, { -3011, 10, -3 }, { -37852, 10, -4 }, { -732, 10, -4 }, { -2339, 10, -4 }, { -6092, 10, -4 }, { 6926, 10, -4 }, { -31399, 10, -4 }, { -36582, 10, -4 }, { -34742, 10, -4 }, { -41587, 10, -4 }, { -2792, 10, -4 }, { -39866, 10, -4 }, { -43257, 10, -4 } }, y { { -19456, 10, -4 }, { -17072, 10, -4 }, { 10669, 10, -4 }, { -41898, 10, -4 }, { -5083, 10, -3 }, { -18854, 10, -4 }, { 6613, 10, -4 }, { 2397, 10, -4 }, { 3952, 10, -4 }, { -4123, 10, -4 }, { -57, 10, -2 }, { 11561, 10, -4 }, { 35, 10, -2 }, { 5103, 10, -4 }, { -449, 10, -3 }, { 9634, 10, -4 }, { -14144, 10, -4 }, { 16485, 10, -4 }, { -27894, 10, -4 }, { 15744, 10, -4 }, { -21824, 10, -4 }, { 29446, 10, -4 }, { 28705, 10, -4 }, { -8664, 10, -4 }, { 35556, 10, -4 }, { -41286, 10, -4 }, { 3783, 10, -4 }, { -6603, 10, -4 }, { 13198, 10, -4 }, { 7957, 10, -4 }, { 26631, 10, -4 }, { 21363, 10, -4 }, { 30539, 10, -4 }, { 12542, 10, -4 }, { 9279, 10, -4 }, { -5911, 10, -4 }, { -14455, 10, -4 }, { -4487, 10, -4 }, { -2811, 10, -4 }, { 11938, 10, -4 }, { 2193, 10, -3 }, { 13401, 10, -4 }, { -1761, 10, -4 }, { 11181, 10, -4 }, { -4733, 10, -4 }, { -7926, 10, -4 }, { -24358, 10, -4 }, { -16095, 10, -4 }, { -30058, 10, -4 }, { 10595, 10, -4 }, { -20515, 10, -4 }, { -28792, 10, -4 }, { 34894, 10, -4 }, { 33455, 10, -4 }, { 45639, 10, -4 }, { 16901, 10, -4 }, { -1333, 10, -3 }, { 10922, 10, -4 }, { 962, 10, -4 }, { 33785, 10, -4 }, { -50691, 10, -4 }, { 24643, 10, -4 }, { 40906, 10, -4 } }, z { { 9021, 10, -4 }, { 19376, 10, -4 }, { -22237, 10, -4 }, { -14491, 10, -4 }, { -4484, 10, -4 }, { -2236, 10, -4 }, { 19441, 10, -4 }, { 2816, 10, -4 }, { 12522, 10, -4 }, { -10309, 10, -4 }, { 9243, 10, -4 }, { 6133, 10, -4 }, { -16659, 10, -4 }, { -6955, 10, -4 }, { 1676, 10, -4 }, { 1699, 10, -4 }, { 7447, 10, -4 }, { -10265, 10, -4 }, { 777, 10, -4 }, { 13864, 10, -4 }, { -3196, 10, -4 }, { -10065, 10, -4 }, { 14065, 10, -4 }, { 3658, 10, -4 }, { 21, 10, -2 }, { -6184, 10, -4 }, { -2683, 10, -4 }, { 17256, 10, -4 }, { 7444, 10, -4 }, { -16106, 10, -4 }, { 4807, 10, -4 }, { -18893, 10, -4 }, { -8583, 10, -4 }, { 62, 10, -3 }, { 21541, 10, -4 }, { 15766, 10, -4 }, { -8679, 10, -4 }, { -17567, 10, -4 }, { 19757, 10, -4 }, { 13107, 10, -4 }, { 4241, 10, -4 }, { -1987, 10, -3 }, { -25654, 10, -4 }, { -11591, 10, -4 }, { -4864, 10, -4 }, { -8595, 10, -4 }, { 1494, 10, -3 }, { -11927, 10, -4 }, { 11527, 10, -4 }, { 23307, 10, -4 }, { -14085, 10, -4 }, { -707, 10, -4 }, { -1931, 10, -3 }, { 23535, 10, -4 }, { 2255, 10, -4 }, { -29395, 10, -4 }, { 25587, 10, -4 }, { 28542, 10, -4 }, { -24282, 10, -4 }, { 12827, 10, -4 }, { -18759, 10, -4 }, { -29227, 10, -4 }, { -10975, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042FEB8D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 6442, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71201, 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 { "105312 117 18413390925542218318", "11014199 57 17978228592760063834", "11513181 2 18269834211921599342", "12107698 1 17458632254695419465", "12422481 6 17386277689343519572", "12788726 201 18129658574488086480", "12969540 114 18341891862052064040", "13690498 29 18123758814131523798", "13911987 19 18338794516353730245", "14068700 675 17983833830504024775", "14114211 80 18269840818213906329", "14251757 5 18411707612031630598", "14790565 3 18267020557529492608", "14840074 17 18188504462117629512", "14856354 85 16878241838743100450", "15297060 5 18200317598003372440", "15484559 13 15079822063074341574", "19319366 153 17749661896571457507", "19958102 18 18198634233496937886", "20101258 96 18046353203783331659", "20511986 3 17676757704787931520", "20600515 1 17915764113510690064", "21033648 29 18272641342574861609", "21033650 10 18188790434637028366", "350125 39 18408885157615310857", "4015057 19 16558743555505754210", "5171179 24 17981884448054380816", "70251023 43 17834961145419224802", "7226269 152 18408890633445899264" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63982, 10, -2 }, { 1106, 10, -2 }, { 49, 10, -1 }, { 177, 10, -2 }, { 1618, 10, -2 }, { 477, 10, -2 }, { 12, 10, -2 }, { -433, 10, -2 }, { 135, 10, -2 }, { -541, 10, -2 }, { 118, 10, -2 }, { -27, 10, -2 }, { -41, 10, -2 }, { 23, 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 { 1376207, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3496, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 40, 110, 219, 180, 101, 185, 159, 211, 129, 246, 207, 226, 52, 172, 80, 151, 88, 83, 261, 210, 125, 181, 127, 150, 203, 253, 179, 15, 69, 11, 46, 72, 165, 214, 34, 258, 105, 160, 146, 17, 94, 20, 227, 236, 157, 196, 186, 254, 140, 112, 223, 190, 131, 133, 42, 189, 212, 194, 148, 120, 113, 142, 229, 249, 195, 85, 97, 109, 121, 60, 126, 242, 177, 248, 30, 44, 141, 9, 184, 187, 89, 25, 257, 156, 198, 35, 250, 152, 130, 138, 53, 205, 104, 79, 232, 252, 149, 220, 124, 137, 218, 92, 245, 103, 167, 5, 153, 164, 61, 244, 70, 158, 217, 243, 147, 68, 201, 43, 174, 71, 260, 50, 99, 95, 230, 259, 262, 208, 114, 64, 162, 37, 33, 183, 197, 118, 238, 233, 90, 204, 144, 209, 19, 163, 116, 173, 216, 247, 228, 191, 256, 63, 3, 51, 13, 18, 98, 188, 175, 96, 192, 47, 215, 182, 6, 10, 84, 170, 134, 251, 239, 255, 86, 23, 222, 115, 54, 107, 93, 128, 119, 65, 235, 241, 74, 48, 38, 55, 193, 237, 16, 14, 58, 77, 91, 106, 171, 8, 154, 221, 31, 49, 24, 100, 139, 176, 166, 225, 234, 75, 178, 202, 168, 231, 206, 135, 161, 102, 82, 87, 27, 240, 213, 224, 132, 62, 26, 73, 41, 29, 117, 123, 155, 12, 108, 81, 45, 122, 57, 111, 78, 56, 169, 32, 7, 67, 145, 136, 21, 36, 22, 66, 143, 200, 4, 59, 199, 76, 39, 2, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.68", "11 0.28", "15 0.2", "16 -0.14", "17 0.57", "18 0.08", "19 0.36", "2 -0.57", "20 -0.15", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.18", "25 -0.15", "26 0.66", "28 -0.3", "29 -0.15", "3 -0.53", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.65", "47 0.4", "48 0.37", "5 -0.57", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.45", "57 0.15", "58 0.27", "59 0.15", "6 -0.73", "60 0.15", "61 0.5", "62 0.15", "63 0.15", "7 0.03" } }, { 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 { 102, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "3 4 5 26 anion", "5 7 24 27 28 29 rings", "6 16 18 20 22 23 25 rings", "6 27 29 30 31 32 33 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }