PC-Compounds ::= { { id { id cid 69312811 }, 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 { o, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 25, 28, 6, 8, 8, 12, 33, 6, 11, 6, 7, 10, 29, 13, 14, 9, 11, 15, 30, 31, 32, 17, 16, 34, 35, 20, 36, 21, 37, 18, 38, 22, 23, 19, 39, 19, 40, 41, 24, 42, 24, 43, 25, 44, 26, 45, 46, 27, 27, 47, 48, 49, 50, 51 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 10, below 29, 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 }, conformers { { x { { 40669, 10, -4 }, { -10003, 10, -4 }, { -1295, 10, -3 }, { -2487, 10, -3 }, { -6722, 10, -4 }, { -14352, 10, -4 }, { 7803, 10, -4 }, { -17158, 10, -4 }, { -28216, 10, -4 }, { -7821, 10, -4 }, { -31796, 10, -4 }, { 194, 10, -4 }, { 10724, 10, -4 }, { 18089, 10, -4 }, { -35532, 10, -4 }, { 9827, 10, -4 }, { -42813, 10, -4 }, { -46496, 10, -4 }, { -50139, 10, -4 }, { 23932, 10, -4 }, { 31297, 10, -4 }, { 2092, 10, -3 }, { 7665, 10, -4 }, { 34219, 10, -4 }, { 29851, 10, -4 }, { 16597, 10, -4 }, { 2769, 10, -3 }, { 4939, 10, -3 }, { -11392, 10, -4 }, { -4424, 10, -4 }, { -2093, 10, -4 }, { -18299, 10, -4 }, { -20179, 10, -4 }, { 3548, 10, -4 }, { 111, 10, -4 }, { 2798, 10, -4 }, { 16215, 10, -4 }, { -32914, 10, -4 }, { -45869, 10, -4 }, { -5216, 10, -3 }, { -58682, 10, -4 }, { 26207, 10, -4 }, { 39304, 10, -4 }, { 22685, 10, -4 }, { -909, 10, -4 }, { 445, 10, -2 }, { 1491, 10, -3 }, { 34221, 10, -4 }, { 57431, 10, -4 }, { 54085, 10, -4 }, { 44288, 10, -4 } }, y { { 11268, 10, -4 }, { -5984, 10, -4 }, { 16701, 10, -4 }, { -16902, 10, -4 }, { -29242, 10, -4 }, { -16534, 10, -4 }, { -28173, 10, -4 }, { 5285, 10, -4 }, { 6235, 10, -4 }, { -35311, 10, -4 }, { -5478, 10, -4 }, { 1798, 10, -3 }, { -29085, 10, -4 }, { -26288, 10, -4 }, { 18123, 10, -4 }, { 22534, 10, -4 }, { -4916, 10, -4 }, { 184, 10, -2 }, { 6866, 10, -4 }, { -28115, 10, -4 }, { -25317, 10, -4 }, { 14697, 10, -4 }, { 34594, 10, -4 }, { -26231, 10, -4 }, { 1892, 10, -3 }, { 38815, 10, -4 }, { 30978, 10, -4 }, { 16179, 10, -4 }, { -36778, 10, -4 }, { -28373, 10, -4 }, { -44611, 10, -4 }, { -37626, 10, -4 }, { 22819, 10, -4 }, { 8744, 10, -4 }, { 25575, 10, -4 }, { -30539, 10, -4 }, { -25335, 10, -4 }, { 27339, 10, -4 }, { -13806, 10, -4 }, { 27566, 10, -4 }, { 6998, 10, -4 }, { -28811, 10, -4 }, { -23785, 10, -4 }, { 5306, 10, -4 }, { 40827, 10, -4 }, { -25444, 10, -4 }, { 48212, 10, -4 }, { 34854, 10, -4 }, { 884, 10, -3 }, { 25627, 10, -4 }, { 16904, 10, -4 } }, z { { -4985, 10, -4 }, { 10849, 10, -4 }, { 16357, 10, -4 }, { -4658, 10, -4 }, { 5407, 10, -4 }, { 3773, 10, -4 }, { 588, 10, -4 }, { 9092, 10, -4 }, { 69, 10, -3 }, { 19618, 10, -4 }, { -6181, 10, -4 }, { 21753, 10, -4 }, { -13021, 10, -4 }, { 9818, 10, -4 }, { -979, 10, -4 }, { 11144, 10, -4 }, { -14684, 10, -4 }, { -9539, 10, -4 }, { -16398, 10, -4 }, { -174, 10, -2 }, { 544, 10, -3 }, { 7966, 10, -4 }, { 4475, 10, -4 }, { -817, 10, -3 }, { -188, 10, -3 }, { -5372, 10, -4 }, { -8549, 10, -4 }, { -15157, 10, -4 }, { -1118, 10, -4 }, { 27386, 10, -4 }, { 20458, 10, -4 }, { 21871, 10, -4 }, { 19969, 10, -4 }, { 26627, 10, -4 }, { 29674, 10, -4 }, { -20313, 10, -4 }, { 20461, 10, -4 }, { 4138, 10, -4 }, { -20169, 10, -4 }, { -10876, 10, -4 }, { -23104, 10, -4 }, { -27997, 10, -4 }, { 12616, 10, -4 }, { 1314, 10, -3 }, { 6875, 10, -4 }, { -1158, 10, -3 }, { -10553, 10, -4 }, { -16293, 10, -4 }, { -16332, 10, -4 }, { -12216, 10, -4 }, { -24822, 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 "0421A12B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 992791, 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 { 45843, 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 { "10675989 125 18192430762443174644", "107951 10 17751073828341387083", "10871710 139 17618802257528917554", "11370993 70 18193268813493717764", "11513181 2 17556875632792303334", "12156800 1 13826145010859804468", "12160290 23 17403721741871055523", "12166972 35 17898290489659023022", "13122387 1 17184765589068584756", "14114207 22 18042382700508521906", "14725015 67 17762332918258410178", "14840074 17 17118061525552409585", "14931854 50 18342181067901466460", "14955137 171 17699583454864235793", "15210252 30 18047470023991464902", "15463212 79 17541367381833279072", "19026451 147 18269547256524407511", "20642791 239 18120937205506827833", "20764821 26 17974003951638299236", "21857420 4 16891122381097325333", "21860390 5 18341604876606296870", "22907989 373 17613434862959080397", "23419403 2 18043843955587875459", "238 59 18269549597297076623", "26353 1 17981316790494425917", "27425 322 16588306145652535757", "3298306 158 18339640169332967063", "3380486 77 18044641015165473850", "35225 105 17765723807517029588", "4280585 95 18124308307941798358", "463206 1 18342176626683865504", "5085150 59 18270671091427336184" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55541, 10, -2 }, { 81, 10, -1 }, { 562, 10, -2 }, { 176, 10, -2 }, { 422, 10, -2 }, { 27, 10, -2 }, { 22, 10, -2 }, { -295, 10, -2 }, { -543, 10, -2 }, { -489, 10, -2 }, { 31, 10, -2 }, { 12, 10, -2 }, { 28, 10, -2 }, { 12, 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 { 1216441, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2995, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 196, 242, 74, 75, 291, 64, 274, 166, 249, 211, 252, 263, 185, 222, 230, 29, 226, 83, 213, 71, 123, 233, 214, 17, 192, 57, 121, 280, 12, 246, 162, 257, 235, 143, 256, 225, 269, 290, 136, 76, 179, 42, 239, 283, 286, 80, 43, 5, 188, 127, 131, 137, 134, 200, 52, 221, 39, 281, 272, 120, 240, 190, 44, 181, 140, 138, 157, 193, 247, 270, 250, 96, 110, 126, 161, 68, 248, 84, 105, 236, 203, 37, 215, 163, 55, 275, 85, 165, 173, 115, 47, 276, 259, 187, 67, 175, 132, 209, 26, 144, 258, 147, 244, 21, 208, 102, 231, 91, 79, 108, 13, 261, 156, 189, 158, 69, 16, 51, 195, 204, 289, 146, 172, 234, 90, 176, 78, 268, 97, 287, 135, 297, 180, 278, 183, 160, 184, 170, 107, 253, 151, 119, 232, 112, 53, 14, 100, 11, 93, 298, 48, 129, 265, 285, 114, 220, 58, 171, 277, 273, 128, 245, 28, 61, 299, 279, 86, 262, 63, 101, 25, 82, 153, 182, 30, 237, 198, 295, 99, 227, 207, 293, 6, 36, 218, 122, 142, 141, 4, 169, 264, 217, 212, 224, 148, 41, 145, 60, 292, 87, 103, 159, 197, 40, 282, 149, 216, 72, 251, 59, 45, 243, 174, 19, 70, 206, 35, 32, 223, 15, 89, 152, 288, 18, 10, 219, 98, 3, 49, 116, 266, 284, 255, 22, 254, 23, 111, 62, 210, 199, 168, 150, 296, 154, 104, 178, 54, 177, 81, 201, 8, 2, 194, 167, 66, 88, 294, 241, 155, 228, 267, 133, 20, 46, 73, 117, 38, 238, 94, 31, 260, 56, 109, 113, 33, 191, 92, 139, 118, 106, 65, 34, 205, 50, 130, 77, 164, 125, 124, 24, 27, 186, 202, 95, 229, 271, 9, 7 } } } } }, 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 -0.36", "11 0.31", "12 0.51", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.87", "33 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.29", "6 0.48", "7 -0.14", "8 0.41" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 10 hydrophobe", "1 3 donor", "3 2 3 8 cation", "3 2 4 6 cation", "6 16 22 23 25 26 27 rings", "6 2 4 6 8 9 11 rings", "6 7 13 14 20 21 24 rings", "6 9 11 15 17 18 19 rings" } } }, count { heavy-atom 28, 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 9 } } }