PC-Compound ::= { id { id cid 52847 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 4, 6, 4, 7, 4, 5, 8, 19, 20, 9, 21, 22, 7, 10, 23, 24, 25, 26, 27, 28, 11, 12, 29, 30, 31, 15, 32, 16, 33, 14, 15, 16, 17, 18, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 8, below 19, parity any, type tetrahedral }, tetrahedral { center 4, above 1, top 2, bottom 3, below 20, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 7, bottom 10, below 23, 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 }, conformers { { x { { -32818, 10, -4 }, { -38941, 10, -4 }, { -16072, 10, -4 }, { -30623, 10, -4 }, { -6876, 10, -4 }, { -40862, 10, -4 }, { -4864, 10, -3 }, { -13637, 10, -4 }, { 7297, 10, -4 }, { -4953, 10, -3 }, { 16785, 10, -4 }, { 10568, 10, -4 }, { 33328, 10, -4 }, { 47333, 10, -4 }, { 29885, 10, -4 }, { 23668, 10, -4 }, { 51702, 10, -4 }, { 57435, 10, -4 }, { -13856, 10, -4 }, { -33476, 10, -4 }, { -6796, 10, -4 }, { -10828, 10, -4 }, { -34071, 10, -4 }, { -56842, 10, -4 }, { -52546, 10, -4 }, { -15445, 10, -4 }, { -3365, 10, -4 }, { -20193, 10, -4 }, { -55812, 10, -4 }, { -43287, 10, -4 }, { -55974, 10, -4 }, { 14233, 10, -4 }, { 3108, 10, -4 }, { 47984, 10, -4 }, { 37249, 10, -4 }, { 26174, 10, -4 }, { 52127, 10, -4 }, { 61652, 10, -4 }, { 44734, 10, -4 }, { 54593, 10, -4 }, { 67443, 10, -4 }, { 58088, 10, -4 } }, y { { -6607, 10, -4 }, { 11209, 10, -4 }, { 9493, 10, -4 }, { 7237, 10, -4 }, { 453, 10, -3 }, { -11448, 10, -4 }, { 782, 10, -4 }, { 24326, 10, -4 }, { 1592, 10, -4 }, { -22983, 10, -4 }, { 11677, 10, -4 }, { -11142, 10, -4 }, { -3809, 10, -4 }, { -6718, 10, -4 }, { 896, 10, -3 }, { -1386, 10, -3 }, { 1716, 10, -4 }, { -4957, 10, -4 }, { 376, 10, -3 }, { 13104, 10, -4 }, { 11834, 10, -4 }, { -465, 10, -3 }, { -1468, 10, -3 }, { 3118, 10, -4 }, { 127, 10, -4 }, { 30591, 10, -4 }, { 26036, 10, -4 }, { 2783, 10, -3 }, { -20073, 10, -4 }, { -31295, 10, -4 }, { -26548, 10, -4 }, { 2164, 10, -3 }, { -19026, 10, -4 }, { -1723, 10, -3 }, { 16935, 10, -4 }, { -2386, 10, -3 }, { 12399, 10, -4 }, { -1337, 10, -4 }, { 414, 10, -4 }, { -11061, 10, -4 }, { -8077, 10, -4 }, { 5462, 10, -4 } }, z { { -6504, 10, -4 }, { 7525, 10, -4 }, { 168, 10, -4 }, { -346, 10, -3 }, { -11228, 10, -4 }, { 4289, 10, -4 }, { 8506, 10, -4 }, { 3305, 10, -4 }, { -695, 10, -3 }, { -282, 10, -4 }, { -7492, 10, -4 }, { -2563, 10, -4 }, { 89, 10, -3 }, { 5111, 10, -4 }, { -3548, 10, -4 }, { 1383, 10, -4 }, { 17238, 10, -4 }, { -6386, 10, -4 }, { 9275, 10, -4 }, { -12273, 10, -4 }, { -19435, 10, -4 }, { -1576, 10, -3 }, { 12272, 10, -4 }, { 1623, 10, -4 }, { 18695, 10, -4 }, { -5495, 10, -4 }, { 6651, 10, -4 }, { 11345, 10, -4 }, { -8773, 10, -4 }, { -3727, 10, -4 }, { 7808, 10, -4 }, { -10986, 10, -4 }, { -2117, 10, -4 }, { 8238, 10, -4 }, { -4026, 10, -4 }, { 4821, 10, -4 }, { 1486, 10, -3 }, { 20651, 10, -4 }, { 25594, 10, -4 }, { -1503, 10, -3 }, { -3211, 10, -4 }, { -9705, 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 "0000CE6F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 454817, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30486, 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 { "100836 57 12895355512076038050", "10366900 7 17917416589229159627", "11045977 3 18131629001913159073", "11046707 91 18333448755317462311", "11796584 16 15140952925029619208", "11806522 49 18259987063408581174", "12596602 18 17775004613210470466", "12670543 26 9583244980882672808", "12839892 36 18411410700790061778", "12892183 10 18272079458216031216", "13675066 3 17988639666974375964", "13862211 1 18040711472545814202", "13911882 115 18131362894636070806", "14178342 30 18192151490789461356", "14252887 29 18342742867167635758", "14341114 176 18341338777596291122", "14341114 328 18412555318185057137", "14787075 74 18260832626568434504", "15099037 51 8934999278458505802", "15183329 4 8646499526348012368", "15188451 53 18336535110137145787", "15415430 10 18336264634819450591", "15788980 27 17022901250730609079", "15880784 105 18202286947877469891", "17349148 13 17822014207143933002", "17834072 33 18113625590494574548", "17862501 102 18260265243971347912", "17870717 6 12757431614004824633", "18186145 218 12901551269157956845", "18222031 100 17821727230746678548", "18785283 64 18055903532192196328", "19050596 39 18411141333410093317", "19862831 5 10737292328944569980", "200 152 16732984210640858581", "20028762 73 18339077193769030326", "20261772 1 18273213131555114310", "20281389 69 13470688126826592314", "20645477 56 17060329726431715444", "20645477 70 14562809911841551512", "20871999 31 8070023350959544453", "21267235 1 18336557083073768079", "21673915 165 18408603651746336155", "22646028 1 17894348869464064528", "2297311 6 18201731630360397956", "23402539 116 18187362121223040693", "23557571 272 18059301941733133380", "23559900 14 18339922619277855213", "25 1 11959730464807703732", "26918003 58 18261110764403054821", "293599 30 9871756796970900551", "3286 77 18187644730140105300", "32948 21 9151177567005316706", "351380 3 17894632551901186251", "465052 167 17531251647545719706", "5104073 3 18410015476437262497", "542803 24 14046020806254161426", "633830 44 12607106432016978880", "76465 3 17313373518264450512" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35869, 10, -2 }, { 1264, 10, -2 }, { 184, 10, -2 }, { 107, 10, -2 }, { 209, 10, -2 }, { 7, 10, -2 }, { 21, 10, -2 }, { -469, 10, -2 }, { 327, 10, -2 }, { -193, 10, -2 }, { 7, 10, -2 }, { 68, 10, -2 }, { 11, 10, -2 }, { -25, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 735567, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2092, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 161, 34, 93, 284, 286, 107, 11, 239, 210, 221, 10, 165, 282, 181, 264, 278, 70, 213, 265, 130, 60, 170, 13, 206, 208, 242, 123, 260, 280, 33, 285, 102, 89, 272, 269, 91, 132, 247, 238, 79, 14, 92, 245, 58, 268, 273, 167, 205, 80, 96, 235, 113, 283, 200, 88, 231, 211, 217, 103, 178, 237, 248, 197, 226, 289, 182, 190, 250, 204, 228, 139, 86, 140, 9, 276, 274, 222, 176, 262, 261, 279, 169, 232, 97, 212, 52, 16, 225, 275, 152, 207, 229, 233, 134, 287, 180, 87, 24, 104, 196, 72, 290, 90, 143, 50, 85, 252, 111, 256, 48, 203, 188, 201, 243, 223, 177, 46, 25, 108, 117, 288, 20, 55, 129, 259, 215, 236, 95, 277, 162, 131, 209, 57, 51, 270, 42, 257, 227, 160, 12, 122, 124, 23, 121, 115, 145, 179, 100, 214, 241, 62, 30, 68, 171, 116, 156, 186, 63, 119, 98, 112, 27, 118, 66, 194, 183, 146, 266, 7, 144, 195, 173, 32, 155, 246, 31, 163, 159, 17, 219, 199, 44, 218, 127, 234, 53, 185, 168, 150, 99, 19, 224, 59, 38, 26, 281, 106, 216, 192, 56, 67, 158, 220, 230, 128, 258, 110, 157, 164, 240, 15, 135, 22, 137, 28, 147, 198, 74, 64, 189, 84, 175, 105, 263, 133, 191, 193, 71, 114, 151, 251, 47, 75, 69, 94, 154, 45, 101, 49, 18, 3, 187, 174, 39, 255, 29, 202, 8, 136, 249, 81, 65, 109, 138, 6, 73, 21, 61, 253, 166, 148, 43, 254, 267, 82, 35, 141, 120, 76, 271, 36, 153, 142, 172, 4, 149, 83, 40, 5, 244, 54, 41, 184, 77, 126, 125, 2, 37, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "17", "1 -0.56", "11 -0.15", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "2 -0.56", "32 0.15", "33 0.15", "35 0.15", "36 0.15", "4 0.56", "5 0.14", "6 0.28", "7 0.28", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 8 hydrophobe", "3 14 17 18 hydrophobe", "5 1 2 4 6 7 rings", "6 9 11 12 13 15 16 rings" } } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }