PC-Compound ::= { id { id cid 6070088 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 23, 9, 11, 12, 17, 6, 12, 31, 13, 15, 17, 36, 9, 10, 24, 25, 12, 26, 11, 27, 28, 29, 30, 14, 18, 17, 32, 33, 16, 34, 35, 19, 20, 37, 38, 39, 21, 40, 22, 41, 23, 42, 23, 43 }, order { single, single, single, double, double, single, single, single, double, single, single, 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, double, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 8, bottom 12, below 26, parity any, type tetrahedral }, planar { left 6, ltop -1, lbottom 5, right 13, rtop 18, rbottom 14, 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 }, conformers { { x { { 55327, 10, -4 }, { -55797, 10, -4 }, { -30966, 10, -4 }, { 9194, 10, -4 }, { -30394, 10, -4 }, { -17505, 10, -4 }, { 25467, 10, -4 }, { -5231, 10, -3 }, { -50702, 10, -4 }, { -52306, 10, -4 }, { -59349, 10, -4 }, { -36361, 10, -4 }, { -12071, 10, -4 }, { 2341, 10, -4 }, { 37008, 10, -4 }, { 41591, 10, -4 }, { 12445, 10, -4 }, { -19036, 10, -4 }, { 36441, 10, -4 }, { 50985, 10, -4 }, { 40685, 10, -4 }, { 55231, 10, -4 }, { 50082, 10, -4 }, { -44658, 10, -4 }, { -62069, 10, -4 }, { -5618, 10, -3 }, { -5725, 10, -3 }, { -41993, 10, -4 }, { -5645, 10, -3 }, { -70231, 10, -4 }, { -3542, 10, -3 }, { 4228, 10, -4 }, { 3867, 10, -4 }, { 34652, 10, -4 }, { 44957, 10, -4 }, { 27091, 10, -4 }, { -27205, 10, -4 }, { -22949, 10, -4 }, { -12052, 10, -4 }, { 29139, 10, -4 }, { 55056, 10, -4 }, { 36592, 10, -4 }, { 62555, 10, -4 } }, y { { -3803, 10, -3 }, { -16321, 10, -4 }, { -12425, 10, -4 }, { 14994, 10, -4 }, { 8723, 10, -4 }, { 10767, 10, -4 }, { 21772, 10, -4 }, { -3987, 10, -4 }, { -3898, 10, -4 }, { -18742, 10, -4 }, { -24573, 10, -4 }, { -3233, 10, -4 }, { 22071, 10, -4 }, { 24383, 10, -4 }, { 18348, 10, -4 }, { 427, 10, -3 }, { 1978, 10, -3 }, { 33239, 10, -4 }, { -6201, 10, -4 }, { 1658, 10, -4 }, { -19281, 10, -4 }, { -11423, 10, -4 }, { -21892, 10, -4 }, { 151, 10, -3 }, { 267, 10, -4 }, { 4352, 10, -4 }, { -21186, 10, -4 }, { -22434, 10, -4 }, { -34927, 10, -4 }, { -24137, 10, -4 }, { 16061, 10, -4 }, { 18958, 10, -4 }, { 35047, 10, -4 }, { 19766, 10, -4 }, { 25476, 10, -4 }, { 25674, 10, -4 }, { 37172, 10, -4 }, { 2952, 10, -3 }, { 41371, 10, -4 }, { -4313, 10, -4 }, { 9727, 10, -4 }, { -2734, 10, -3 }, { -13309, 10, -4 } }, z { { -4105, 10, -4 }, { -806, 10, -3 }, { -13474, 10, -4 }, { 13074, 10, -4 }, { -3867, 10, -4 }, { -7342, 10, -4 }, { -2076, 10, -4 }, { 11951, 10, -4 }, { -3131, 10, -4 }, { 15158, 10, -4 }, { 3116, 10, -4 }, { -7361, 10, -4 }, { -3967, 10, -4 }, { -8049, 10, -4 }, { 5912, 10, -4 }, { 3418, 10, -4 }, { 2239, 10, -4 }, { 3454, 10, -4 }, { 11062, 10, -4 }, { -6557, 10, -4 }, { 8732, 10, -4 }, { -8886, 10, -4 }, { -1242, 10, -4 }, { 17499, 10, -4 }, { 14604, 10, -4 }, { -7809, 10, -4 }, { 24595, 10, -4 }, { 15619, 10, -4 }, { 1131, 10, -4 }, { 4287, 10, -4 }, { 994, 10, -4 }, { -17393, 10, -4 }, { -10043, 10, -4 }, { 16526, 10, -4 }, { 3442, 10, -4 }, { -11315, 10, -4 }, { -2657, 10, -4 }, { 12963, 10, -4 }, { 5601, 10, -4 }, { 18884, 10, -4 }, { -12593, 10, -4 }, { 14771, 10, -4 }, { -16693, 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 "005C9F4800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 453427, 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 { 40616, 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 { "10928967 22 18341316834545780590", "11197282 1 18409731742192007678", "11315621 136 18335141943675080478", "117089 54 18409739447400493939", "11763715 3 18265354883445192100", "11809386 21 18116706318822340424", "11991303 11 17752479863976509221", "12107183 9 18200324229976670673", "12422481 6 17704078365224179271", "12596602 18 17560805497576180865", "12633257 1 16630524085292934845", "13103583 49 17775013418315316129", "13533116 47 18270964660167029577", "13551218 46 18341330080604145023", "1361 87 18041008335989816443", "13911852 28 18341046402293192341", "13955234 65 18127125505682443760", "1420 369 18410008857713310557", "14251740 57 18410290354154022610", "14251764 30 18411420613521573627", "14420673 8 18054229830258786086", "14556957 393 13046483385973947487", "14848178 96 8790885198600328516", "14951699 99 11527648813942346146", "15537594 2 18271242836898578756", "17492 89 18411697652250761020", "17810953 82 9943808902510051114", "17909252 39 18411139147624947248", "1813 80 18040430022911951741", "193927 3 18187644743162189401", "21344244 246 18335994095752512268", "21682296 61 18410014351651773855", "22950370 63 18410576179901254209", "229767 8 18126012568256120838", "2748736 6 9223229615745028519", "2838139 119 9439410107488255705", "3089732 80 18333734641020331955", "314194 84 18267581501986147445", "33382 64 18412547642978396024", "3472631 163 8646772192062319488", "351380 3 18412262856565770524", "3737641 26 18411134740439900962", "439807 62 18334296418595179526", "44062 13 18193553368225788556", "4435113 14 18189071878984985427", "46194498 28 17458904950490036932", "465052 167 18343586248346615132", "5104073 3 17988355963078814528", "5365585 94 18260272940563435107", "56633871 153 18272930548782965423", "7918774 8 18259991500083456763", "7970288 3 18266740362837794183", "88748 71 18339922615489205724" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44265, 10, -2 }, { 171, 10, -1 }, { 407, 10, -2 }, { 119, 10, -2 }, { 567, 10, -2 }, { 28, 10, -2 }, { 16, 10, -2 }, { 1755, 10, -2 }, { 16, 10, -2 }, { -174, 10, -2 }, { 0, 10, 0 }, { 55, 10, -2 }, { 26, 10, -2 }, { 98, 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 { 905656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2563, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 47, 101, 146, 74, 92, 143, 122, 169, 49, 173, 3, 186, 128, 25, 108, 109, 130, 76, 145, 177, 55, 99, 162, 77, 188, 183, 45, 150, 118, 64, 163, 135, 167, 69, 80, 17, 170, 4, 82, 56, 102, 153, 126, 124, 117, 89, 6, 13, 111, 120, 154, 85, 33, 136, 12, 58, 174, 141, 189, 105, 191, 161, 18, 106, 138, 123, 83, 79, 181, 67, 179, 50, 34, 190, 95, 125, 88, 75, 32, 97, 155, 9, 60, 149, 166, 159, 19, 151, 70, 131, 148, 44, 93, 152, 31, 86, 176, 104, 178, 71, 73, 147, 54, 116, 114, 16, 115, 113, 184, 15, 129, 51, 134, 187, 158, 144, 140, 91, 180, 5, 57, 156, 168, 100, 24, 87, 30, 94, 35, 137, 112, 28, 37, 164, 23, 46, 185, 48, 53, 90, 110, 10, 103, 172, 2, 96, 132, 29, 27, 61, 59, 66, 165, 39, 157, 119, 121, 63, 98, 7, 78, 22, 133, 72, 81, 127, 41, 171, 11, 36, 107, 38, 182, 42, 84, 65, 175, 52, 139, 26, 8, 142, 43, 14, 68, 20, 62, 160, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "27", "1 -0.18", "11 0.28", "12 0.57", "13 0.33", "14 0.12", "15 0.44", "16 -0.14", "17 0.57", "18 0.06", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "3 -0.57", "31 0.37", "36 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.37", "6 -0.51", "7 -0.73", "9 0.34" } }, { 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 { 9, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "5 2 8 9 10 11 rings", "6 16 19 20 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }