PC-Compounds ::= { { id { id cid 444732 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 7, 22, 5, 44, 11, 18, 19, 22, 43, 7, 9, 10, 23, 8, 12, 13, 16, 24, 25, 26, 27, 14, 15, 14, 28, 15, 29, 30, 31, 17, 20, 32, 33, 34, 35, 36, 37, 38, 39, 40, 21, 41, 22, 42 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 10, below 23, parity clockwise, type tetrahedral }, planar { left 9, ltop 6, lbottom 24, right 16, rtop 17, rbottom 20, parity same, type planar }, planar { left 20, ltop 16, lbottom 41, right 21, rtop 42, rbottom 22, parity opposite, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -7418, 10, -4 }, { 59303, 10, -4 }, { 76595, 10, -4 }, { -55053, 10, -4 }, { 64338, 10, -4 }, { 81, 10, -4 }, { -9473, 10, -4 }, { -21504, 10, -4 }, { 13825, 10, -4 }, { 218, 10, -4 }, { -43686, 10, -4 }, { -27356, 10, -4 }, { -26284, 10, -4 }, { -38598, 10, -4 }, { -37527, 10, -4 }, { 21704, 10, -4 }, { 18047, 10, -4 }, { -61523, 10, -4 }, { -60499, 10, -4 }, { 34669, 10, -4 }, { 43674, 10, -4 }, { 56466, 10, -4 }, { -3111, 10, -4 }, { 17571, 10, -4 }, { 7019, 10, -4 }, { 3374, 10, -4 }, { -98, 10, -2 }, { -23905, 10, -4 }, { -21553, 10, -4 }, { -4308, 10, -3 }, { -41087, 10, -4 }, { 25553, 10, -4 }, { 17479, 10, -4 }, { 8454, 10, -4 }, { -65322, 10, -4 }, { -54679, 10, -4 }, { -70136, 10, -4 }, { -69321, 10, -4 }, { -53201, 10, -4 }, { -63713, 10, -4 }, { 36958, 10, -4 }, { 42022, 10, -4 }, { 61888, 10, -4 }, { 82472, 10, -4 } }, y { { 21044, 10, -4 }, { -226, 10, -3 }, { -20603, 10, -4 }, { -15971, 10, -4 }, { -18005, 10, -4 }, { 19263, 10, -4 }, { 16488, 10, -4 }, { 7927, 10, -4 }, { 14739, 10, -4 }, { 34215, 10, -4 }, { -7873, 10, -4 }, { 7774, 10, -4 }, { 505, 10, -4 }, { -235, 10, -4 }, { -7503, 10, -4 }, { 5415, 10, -4 }, { -2066, 10, -4 }, { -16425, 10, -4 }, { -23837, 10, -4 }, { 2413, 10, -4 }, { -6511, 10, -4 }, { -8493, 10, -4 }, { 13937, 10, -4 }, { 19726, 10, -4 }, { 36382, 10, -4 }, { 4021, 10, -3 }, { 37624, 10, -4 }, { 13872, 10, -4 }, { 652, 10, -4 }, { -113, 10, -4 }, { -13269, 10, -4 }, { -349, 10, -4 }, { -12825, 10, -4 }, { 812, 10, -4 }, { -6558, 10, -4 }, { -20121, 10, -4 }, { -23199, 10, -4 }, { -2953, 10, -3 }, { -31161, 10, -4 }, { -17433, 10, -4 }, { 8095, 10, -4 }, { -12505, 10, -4 }, { -23893, 10, -4 }, { -14952, 10, -4 } }, z { { -17725, 10, -4 }, { -12631, 10, -4 }, { -2763, 10, -4 }, { 1651, 10, -4 }, { 3521, 10, -4 }, { 5155, 10, -4 }, { -6476, 10, -4 }, { -4334, 10, -4 }, { 892, 10, -4 }, { 8369, 10, -4 }, { -378, 10, -4 }, { 8122, 10, -4 }, { -14893, 10, -4 }, { 10128, 10, -4 }, { -12888, 10, -4 }, { 6666, 10, -4 }, { 19222, 10, -4 }, { 14612, 10, -4 }, { -9239, 10, -4 }, { 519, 10, -4 }, { 4923, 10, -4 }, { -2455, 10, -4 }, { 14079, 10, -4 }, { -8066, 10, -4 }, { 1668, 10, -3 }, { -25, 10, -3 }, { 11207, 10, -4 }, { 16398, 10, -4 }, { -24665, 10, -4 }, { 20015, 10, -4 }, { -21369, 10, -4 }, { 27021, 10, -4 }, { 17221, 10, -4 }, { 23541, 10, -4 }, { 17487, 10, -4 }, { 22329, 10, -4 }, { 14603, 10, -4 }, { -6104, 10, -4 }, { -12866, 10, -4 }, { -17529, 10, -4 }, { -8487, 10, -4 }, { 1381, 10, -3 }, { 11402, 10, -4 }, { 2533, 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 "0006C93C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 685736, 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 { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 15697732496763557303", "10692045 39 11815635055283359444", "12293681 160 12973598932778199301", "12403259 118 12319444550194199881", "12592606 108 18410855504254728187", "12596602 18 17131834304279926931", "12633257 1 14907895015762341657", "12760667 363 18409168800717199234", "12895836 83 12757141399334142939", "12895837 130 11025807491535449987", "13103583 49 16773795926253527159", "13533116 47 18124311864596212585", "13540713 4 18268967891206584945", "13673619 4 18130787854560239896", "13690498 29 18187078447376276677", "13757389 114 17752197293529989333", "14123256 34 18334017211271614963", "14251764 30 18413387648445131050", "14420673 8 18410295830955217299", "14765038 42 14764051377869384406", "14931854 50 17458337533417374899", "15061688 2 9151177566536318361", "15188451 53 16845284008419407207", "15238133 3 12967125056148805194", "17492 54 14706922956090611105", "17780758 139 17561361751364416001", "1813 80 18341623632459686820", "193927 3 18334573581498500097", "19784866 240 18335702788862333573", "20871999 31 16443056201953700861", "21033648 29 13973701524307103169", "21054139 6 18041841706575929146", "21298829 104 8142096376683825887", "21307412 95 17895472635511529595", "21401589 2 10591765411262862869", "21403212 168 15554450656981572695", "21637258 2 18272649064820128705", "22765269 38 9871756779986210251", "22950370 63 18342741823174253368", "23522609 53 18123222110744769216", "23559900 14 16661202702150013749", "2748736 6 8574717888096135782", "2767999 5 8070029952208260022", "2838139 119 11530478956365527086", "312425 83 14347452915209619779", "3472631 163 11169907286595898211", "351380 3 18412823590448124066", "3737641 26 17987805090320306142", "393628 179 7853571254228018870", "393628 194 9007055794471491195", "4107672 100 17604143715159178813", "465052 167 18342180015428633199", "474 4 10303825306196850713", "474113 269 17773867770798226359", "484985 159 18340482249728134233", "5104073 3 14404600174171725018", "54039377 194 18413111641758503542", "543368 44 10809331245035261055", "6327066 14 9007056859474492474", "636775 8 18270689671814971022", "77188 2 18341611563786720841", "7970288 3 18413103974361184510", "8217 86 17967816075936971442", "999808 66 18335990830338241987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42518, 10, -2 }, { 1688, 10, -2 }, { 268, 10, -2 }, { 147, 10, -2 }, { 1609, 10, -2 }, { 123, 10, -2 }, { 0, 10, 0 }, { -1937, 10, -2 }, { -29, 10, -2 }, { -5, 10, -2 }, { 4, 10, -2 }, { -97, 10, -2 }, { 3, 10, -2 }, { 23, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 868487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2463, 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 { 2, 40, 76, 12, 44, 10, 59, 54, 7, 73, 38, 27, 93, 70, 18, 22, 43, 90, 77, 26, 35, 80, 60, 14, 3, 96, 31, 83, 49, 4, 58, 69, 6, 5, 21, 78, 30, 55, 41, 63, 39, 11, 20, 89, 45, 75, 84, 37, 65, 48, 28, 15, 57, 32, 91, 72, 17, 42, 8, 9, 16, 13, 52, 53, 33, 85, 92, 29, 56, 86, 81, 1, 71, 87, 23, 97, 79, 47, 94, 68, 19, 50, 46, 24, 36, 62, 67, 34, 74, 88, 51, 66, 95, 25, 61, 82, 98, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.14", "18 0.37", "19 0.37", "2 -0.57", "20 -0.15", "21 -0.14", "22 0.62", "24 0.15", "28 0.15", "29 0.15", "3 -0.44", "30 0.15", "31 0.15", "4 -0.84", "41 0.15", "42 0.15", "43 0.37", "44 0.4", "5 -0.39", "6 0.2", "7 0.42", "8 0.09", "9 -0.29" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 10 hydrophobe", "1 17 hydrophobe", "1 2 acceptor", "1 4 cation", "1 5 donor", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }