PC-Compounds ::= { { id { id cid 57209727 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15 }, aid2 { 15, 3, 5, 7, 16, 4, 8, 6, 17, 18, 10, 19, 20, 9, 21, 22, 11, 23, 13, 15, 14, 24, 25, 12, 26, 12, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 5, bottom 7, below 16, parity any, type tetrahedral }, planar { left 3, ltop 2, lbottom 4, right 8, rtop 13, rbottom 15, parity any, type planar } }, 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 }, conformers { { x { { -10742, 10, -4 }, { 836, 10, -3 }, { -2324, 10, -4 }, { -15594, 10, -4 }, { 19646, 10, -4 }, { -24275, 10, -4 }, { 13082, 10, -4 }, { -516, 10, -4 }, { -37689, 10, -4 }, { 33619, 10, -4 }, { 26036, 10, -4 }, { 36407, 10, -4 }, { 12334, 10, -4 }, { -46535, 10, -4 }, { -1181, 10, -3 }, { 4176, 10, -4 }, { -21135, 10, -4 }, { -13661, 10, -4 }, { 18043, 10, -4 }, { 19227, 10, -4 }, { -19029, 10, -4 }, { -2605, 10, -3 }, { 5609, 10, -4 }, { -36019, 10, -4 }, { -42921, 10, -4 }, { 41709, 10, -4 }, { 2901, 10, -3 }, { 46629, 10, -4 }, { 20923, 10, -4 }, { 10958, 10, -4 }, { 15147, 10, -4 }, { -4173, 10, -3 }, { -56062, 10, -4 }, { -48673, 10, -4 }, { -21543, 10, -4 } }, y { { 36483, 10, -4 }, { -8253, 10, -4 }, { 228, 10, -3 }, { -2768, 10, -4 }, { -4428, 10, -4 }, { -9101, 10, -4 }, { -11053, 10, -4 }, { 15063, 10, -4 }, { -13797, 10, -4 }, { -7307, 10, -4 }, { -12185, 10, -4 }, { -10871, 10, -4 }, { 2079, 10, -3 }, { -19711, 10, -4 }, { 24857, 10, -4 }, { -17804, 10, -4 }, { 4976, 10, -4 }, { -10241, 10, -4 }, { -1019, 10, -3 }, { 6062, 10, -4 }, { -17617, 10, -4 }, { -1826, 10, -4 }, { -12548, 10, -4 }, { -21318, 10, -4 }, { -5374, 10, -4 }, { -6279, 10, -4 }, { -14374, 10, -4 }, { -12778, 10, -4 }, { 14158, 10, -4 }, { 23874, 10, -4 }, { 29653, 10, -4 }, { -28354, 10, -4 }, { -23016, 10, -4 }, { -12315, 10, -4 }, { 21265, 10, -4 } }, z { { -3395, 10, -4 }, { 3855, 10, -4 }, { 3956, 10, -4 }, { 938, 10, -3 }, { 1378, 10, -3 }, { -1535, 10, -4 }, { -10214, 10, -4 }, { -115, 10, -4 }, { 4103, 10, -4 }, { 9043, 10, -4 }, { -13448, 10, -4 }, { -3559, 10, -4 }, { -5463, 10, -4 }, { -6755, 10, -4 }, { 365, 10, -4 }, { 7337, 10, -4 }, { 14765, 10, -4 }, { 17204, 10, -4 }, { 23001, 10, -4 }, { 16948, 10, -4 }, { -6039, 10, -4 }, { -9553, 10, -4 }, { -1797, 10, -3 }, { 11901, 10, -4 }, { 8778, 10, -4 }, { 16216, 10, -4 }, { -23646, 10, -4 }, { -6638, 10, -4 }, { -5216, 10, -4 }, { -15887, 10, -4 }, { 342, 10, -4 }, { -11452, 10, -4 }, { -25, 10, -2 }, { -14537, 10, -4 }, { 3909, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0368F37F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 229817, 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 { 25373, 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 { "1 1 17616255118800686333", "10989021 7 18411423946405353457", "116883 192 18412545379952539653", "12138202 97 17979073782362783356", "12553582 1 18335433360900175491", "12707595 3 18189058749586134715", "13083527 12 18337661027218530896", "14004458 79 18336835169384488581", "15309172 13 10735881655658275003", "15501101 241 17632296799875788170", "15848700 24 18412257363445302871", "15906896 17 17754473265239442609", "16945 1 18192995915592947368", "17357779 13 18200296763333037349", "18380122 1 18059565872042350370", "20097449 115 18409449215190337585", "20339313 130 18339086011641928251", "20361792 2 18410862087679755803", "20645477 70 18193833971793733903", "20671657 53 18409728504181935299", "20711985 327 18412546548041167339", "20711985 344 18263650567300965939", "20871998 22 18342177773629907611", "21296965 67 18410570704065494891", "21524375 3 17178566567722227664", "22112679 90 18268175130795947281", "22620623 9 18126302855913742253", "23402539 116 18408601431532872766", "23419403 2 17898819544046692044", "23557571 272 18270403772404045336", "23559900 14 17694221068142778230", "23598291 2 18271820072356480683", "2748010 2 18337659901921365921", "276578 36 9655586205148090755", "3060560 45 17910962662122119029", "6442390 28 17407133058021690209", "7364860 26 18054227906250736945", "81228 2 18265063439774449625", "81539 233 17755865564487151852", "88987 49 18047755901726294316" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30282, 10, -2 }, { 643, 10, -2 }, { 294, 10, -2 }, { 115, 10, -2 }, { 473, 10, -2 }, { 363, 10, -2 }, { -3, 10, -2 }, { -597, 10, -2 }, { 52, 10, -2 }, { 153, 10, -2 }, { 74, 10, -2 }, { -61, 10, -2 }, { -35, 10, -2 }, { -6, 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 { 600999, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1781, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 29, 56, 44, 23, 18, 47, 22, 41, 46, 31, 35, 6, 27, 20, 55, 59, 52, 39, 45, 54, 50, 61, 57, 14, 24, 33, 60, 48, 21, 5, 16, 49, 10, 13, 42, 53, 2, 43, 8, 9, 58, 28, 32, 3, 36, 40, 17, 38, 37, 19, 30, 25, 51, 26, 15, 7, 12, 34, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 -0.29", "11 -0.15", "12 -0.15", "13 0.14", "15 0.5", "2 0.28", "23 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.28", "35 0.06", "4 0.14", "5 0.14", "7 -0.29", "8 -0.12" } }, { 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 { 54, 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 { "5", "1 1 acceptor", "1 13 hydrophobe", "1 14 hydrophobe", "4 3 4 6 9 hydrophobe", "6 2 5 7 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }