PC-Compounds ::= { { id { id cid 3309922 }, 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 }, element { cl, cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 21, 22, 22, 24, 24 }, aid2 { 21, 23, 18, 24, 20, 24, 15, 41, 7, 8, 9, 10, 25, 26, 11, 27, 28, 12, 13, 29, 11, 30, 31, 32, 33, 14, 15, 16, 17, 18, 34, 19, 21, 35, 22, 36, 20, 20, 37, 23, 23, 38, 39, 40 }, order { 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, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 12, bottom 13, 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 }, conformers { { x { { -38209, 10, -4 }, { -49193, 10, -4 }, { 29642, 10, -4 }, { 45599, 10, -4 }, { 16422, 10, -4 }, { -4332, 10, -4 }, { 693, 10, -3 }, { -16205, 10, -4 }, { -3167, 10, -4 }, { 1843, 10, -4 }, { -13363, 10, -4 }, { 10242, 10, -4 }, { -14833, 10, -4 }, { 12882, 10, -4 }, { 19297, 10, -4 }, { -20556, 10, -4 }, { -19324, 10, -4 }, { 25109, 10, -4 }, { 3161, 10, -3 }, { 34221, 10, -4 }, { -31249, 10, -4 }, { -30015, 10, -4 }, { -35979, 10, -4 }, { 4263, 10, -3 }, { 9172, 10, -4 }, { 16071, 10, -4 }, { -25542, 10, -4 }, { -17272, 10, -4 }, { -4029, 10, -4 }, { 5736, 10, -4 }, { 4878, 10, -4 }, { -17698, 10, -4 }, { -17548, 10, -4 }, { 6014, 10, -4 }, { -16932, 10, -4 }, { -14736, 10, -4 }, { 3886, 10, -3 }, { -33569, 10, -4 }, { 50251, 10, -4 }, { 43082, 10, -4 }, { 12546, 10, -4 } }, y { { 14999, 10, -4 }, { 29177, 10, -4 }, { 17936, 10, -4 }, { 17292, 10, -4 }, { -9517, 10, -4 }, { -20372, 10, -4 }, { -29669, 10, -4 }, { -2857, 10, -3 }, { -9385, 10, -4 }, { -41866, 10, -4 }, { -41124, 10, -4 }, { -2286, 10, -4 }, { 369, 10, -4 }, { 4456, 10, -4 }, { -2798, 10, -4 }, { 2982, 10, -4 }, { 6287, 10, -4 }, { 10786, 10, -4 }, { 3697, 10, -4 }, { 10417, 10, -4 }, { 11914, 10, -4 }, { 1522, 10, -3 }, { 18032, 10, -4 }, { 22023, 10, -4 }, { -32562, 10, -4 }, { -25878, 10, -4 }, { -23949, 10, -4 }, { -31274, 10, -4 }, { -13821, 10, -4 }, { -51156, 10, -4 }, { -41488, 10, -4 }, { -40338, 10, -4 }, { -50037, 10, -4 }, { 4801, 10, -4 }, { -1658, 10, -4 }, { 4183, 10, -4 }, { 3471, 10, -4 }, { 19902, 10, -4 }, { 1818, 10, -3 }, { 32975, 10, -4 }, { -1813, 10, -3 } }, z { { -23323, 10, -4 }, { 3616, 10, -4 }, { -18739, 10, -4 }, { -692, 10, -4 }, { 2666, 10, -3 }, { -3561, 10, -4 }, { -2745, 10, -4 }, { -1171, 10, -4 }, { 5912, 10, -4 }, { -10288, 10, -4 }, { -9284, 10, -4 }, { 4591, 10, -4 }, { 5161, 10, -4 }, { -7193, 10, -4 }, { 15146, 10, -4 }, { -7116, 10, -4 }, { 16785, 10, -4 }, { -8085, 10, -4 }, { 13985, 10, -4 }, { 2221, 10, -4 }, { -78, 10, -2 }, { 16101, 10, -4 }, { 3808, 10, -4 }, { -13989, 10, -4 }, { 7599, 10, -4 }, { -7422, 10, -4 }, { -4502, 10, -4 }, { 9418, 10, -4 }, { 15902, 10, -4 }, { -6001, 10, -4 }, { -20816, 10, -4 }, { -19325, 10, -4 }, { -4502, 10, -4 }, { -15551, 10, -4 }, { -16246, 10, -4 }, { 26399, 10, -4 }, { 22048, 10, -4 }, { 25247, 10, -4 }, { -20865, 10, -4 }, { -13999, 10, -4 }, { 24414, 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 "0032816200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 681834, 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 { 40754, 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 { "10165383 225 17912963639977063995", "105312 117 18340498841091899244", "10871710 139 17680436846334215076", "11477941 20 17335073733360102588", "11640471 11 18188201091544895248", "121448 382 18060129972914982179", "12160290 23 18195803192212164427", "12173636 292 18271537450206861521", "12363563 72 8790600369069913473", "12553582 1 17619626221362341882", "12633257 1 13984659265373550716", "12707595 3 9294991454366956409", "12788726 201 18120644996800891243", "13134695 92 17539688002249132983", "133893 2 18053664672840244275", "13583140 156 16878777189421183297", "13681431 1 17619641184827525435", "13965767 371 18261664875097970904", "15342168 16 18337113350533096725", "15439362 3 18269000782661087028", "15463212 79 18263924522058966616", "16752209 62 18196072563807562943", "16988056 13 17472136172396780109", "1813 80 17050497639826686823", "18785283 64 18121791530057301147", "20600515 1 17193468734187342235", "20739085 24 17834670500871440442", "21033650 10 17059236777509180576", "21285901 2 17556042485966664855", "21524375 3 18260552250749943265", "2255824 54 17983015540386520015", "22907989 373 18124028194010434495", "23419403 2 17108819224019231018", "23557571 272 17626100111703611264", "23559900 14 17905899080843588075", "23598288 3 18263921201849371706", "3057174 1 18271814471175944799", "350125 39 18341345426106166123", "3729539 64 17763506883123326326", "458136 41 18199202710746013459", "474 4 18268145349624332137", "5081480 168 17547856252799418141", "59755656 520 17843994552463165721", "6287921 2 18122062005712346845", "6442390 28 18057348204465862963", "7164475 11 18121212349485732806", "81228 2 17908994548914136034" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47506, 10, -2 }, { 775, 10, -2 }, { 437, 10, -2 }, { 193, 10, -2 }, { 159, 10, -2 }, { 641, 10, -2 }, { 18, 10, -2 }, { -1011, 10, -2 }, { -128, 10, -2 }, { 43, 10, -2 }, { -191, 10, -2 }, { 0, 10, 0 }, { -65, 10, -2 }, { -123, 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 { 1031192, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2634, 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, 3, 8, 6, 4, 7, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "12 -0.14", "13 -0.14", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.18", "20 0.08", "21 0.18", "22 -0.15", "23 0.18", "24 0.56", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "41 0.45", "5 -0.53", "6 -0.81", "7 0.27", "8 0.27", "9 0.56" } }, { 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 { 46, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "5 3 4 18 20 24 rings", "5 6 7 8 10 11 rings", "6 12 14 15 18 19 20 rings", "6 13 16 17 21 22 23 rings" } } }, count { heavy-atom 24, 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 3 } } }