PC-Compounds ::= { { id { id cid 16682662 }, 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, 45 }, element { o, o, o, n, n, n, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 7, 18, 15, 16, 17, 9, 10, 17, 6, 7, 11, 12, 8, 12, 20, 15, 27, 28, 16, 29, 30, 13, 23, 19, 18, 22, 17, 19, 21, 31, 32, 33, 34, 35, 36, 37, 21, 38, 39, 24, 40, 25, 41, 25, 26, 42, 43, 44, 45 }, order { single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single } }, 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, 45 }, conformers { { x { { 23039, 10, -4 }, { -64815, 10, -4 }, { -40123, 10, -4 }, { -45165, 10, -4 }, { 20632, 10, -4 }, { 11359, 10, -4 }, { 15488, 10, -4 }, { 2113, 10, -4 }, { -41314, 10, -4 }, { -58788, 10, -4 }, { 34243, 10, -4 }, { -257, 10, -4 }, { 42358, 10, -4 }, { -22979, 10, -4 }, { -51972, 10, -4 }, { -68659, 10, -4 }, { -3686, 10, -3 }, { 36184, 10, -4 }, { -13204, 10, -4 }, { -7284, 10, -4 }, { -20134, 10, -4 }, { 56043, 10, -4 }, { 39467, 10, -4 }, { 61423, 10, -4 }, { 53157, 10, -4 }, { 76048, 10, -4 }, { -31594, 10, -4 }, { -40533, 10, -4 }, { -58859, 10, -4 }, { -61506, 10, -4 }, { -49697, 10, -4 }, { -52398, 10, -4 }, { -69244, 10, -4 }, { -78668, 10, -4 }, { 35616, 10, -4 }, { 42579, 10, -4 }, { -15458, 10, -4 }, { -528, 10, -3 }, { -28346, 10, -4 }, { 62474, 10, -4 }, { 33226, 10, -4 }, { 57295, 10, -4 }, { 8141, 10, -3 }, { 80032, 10, -4 }, { 7812, 10, -3 } }, y { { 2247, 10, -3 }, { -2721, 10, -4 }, { -4115, 10, -4 }, { -5557, 10, -4 }, { -1225, 10, -4 }, { -10849, 10, -4 }, { 11551, 10, -4 }, { 9898, 10, -4 }, { -4384, 10, -4 }, { -10409, 10, -4 }, { -397, 10, -3 }, { -4276, 10, -4 }, { 7027, 10, -4 }, { 925, 10, -4 }, { 3275, 10, -4 }, { -2409, 10, -4 }, { -312, 10, -3 }, { 20639, 10, -4 }, { -9197, 10, -4 }, { 20088, 10, -4 }, { 14884, 10, -4 }, { 4965, 10, -4 }, { -16865, 10, -4 }, { -7878, 10, -4 }, { -18747, 10, -4 }, { -10004, 10, -4 }, { 427, 10, -4 }, { -1463, 10, -3 }, { -20924, 10, -4 }, { -9975, 10, -4 }, { 3074, 10, -4 }, { 13773, 10, -4 }, { 8012, 10, -4 }, { -6762, 10, -4 }, { 22813, 10, -4 }, { 28232, 10, -4 }, { -19742, 10, -4 }, { 30673, 10, -4 }, { 21986, 10, -4 }, { 13384, 10, -4 }, { -25447, 10, -4 }, { -28762, 10, -4 }, { -852, 10, -3 }, { -3039, 10, -4 }, { -20122, 10, -4 } }, z { { -305, 10, -4 }, { 19416, 10, -4 }, { -23344, 10, -4 }, { -574, 10, -4 }, { -1571, 10, -4 }, { -3727, 10, -4 }, { -1703, 10, -4 }, { -4111, 10, -4 }, { 13542, 10, -4 }, { -2729, 10, -4 }, { 317, 10, -4 }, { -5288, 10, -4 }, { 3256, 10, -4 }, { -8924, 10, -4 }, { 21292, 10, -4 }, { 5645, 10, -4 }, { -11526, 10, -4 }, { 5179, 10, -4 }, { -7774, 10, -4 }, { -5226, 10, -4 }, { -7713, 10, -4 }, { 5205, 10, -4 }, { -721, 10, -4 }, { 409, 10, -3 }, { 1156, 10, -4 }, { 6136, 10, -4 }, { 14781, 10, -4 }, { 17363, 10, -4 }, { 372, 10, -4 }, { -13318, 10, -4 }, { 31996, 10, -4 }, { 18152, 10, -4 }, { 2285, 10, -4 }, { 4846, 10, -4 }, { 15912, 10, -4 }, { 54, 10, -3 }, { -8733, 10, -4 }, { -4323, 10, -4 }, { -8753, 10, -4 }, { 7655, 10, -4 }, { -3015, 10, -4 }, { 296, 10, -4 }, { -3289, 10, -4 }, { 13592, 10, -4 }, { 9783, 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 "00FE8EA600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 816251, 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 { 45952, 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 { "10 15 15841549703871036163", "10076449 9 18411144611377274190", "11089746 13 16415473861880771921", "11524674 6 18113339726220212443", "11545043 162 17385719192859857573", "11796584 16 16298386890076624473", "12236239 1 17846779637392376999", "12422481 6 18059020475578069981", "12596602 18 18131070480683209603", "12616971 3 18202561808504265901", "13257819 101 13686024155275574057", "13402501 40 17749395866587397435", "13668630 136 14851606566045503746", "13673619 4 18113337496836279676", "13685833 64 18334011688186044314", "13690498 29 12252194030447773339", "13782708 43 17385719209850043603", "14251764 18 17917428752275874398", "14341114 176 18409166619301054660", "14739800 52 16557329660440249040", "14849402 71 17774152548061468728", "15238133 3 16559037098950189256", "15461852 350 14764337250571067029", "15510800 12 17096380591378100387", "17844677 252 18333450936749905557", "1813 80 18338249201478043437", "18335252 98 17385730201520374610", "21033648 29 18042384946222815645", "21130935 74 18272929461760723546", "21150785 3 13912327884655949874", "21267235 1 18411699856064492398", "21623969 137 18333171652370097826", "21792934 111 18339912766734219673", "21792961 116 17822280241507635966", "2297311 6 16443062799081152381", "2303208 19 17748825219777845615", "23522609 53 18128558109003439816", "23559900 14 16081659988367351221", "23845131 108 17334507003508607713", "25147074 1 17988074629213201061", "2838139 119 13758069671801805147", "29717793 49 12685085969637855400", "3004659 81 14562534011473934079", "3178227 256 18334858316719469954", "3383291 50 18259981561835921114", "345986 75 18058439929275421858", "34797466 226 16443352000456193324", "350125 39 18413386523280003900", "46194498 28 17312819395023016596", "5104073 3 18339914906081205080", "59755656 215 17312821567654105867", "6009941 240 17895194351769132213", "636775 8 17676779699610957482", "8863177 126 17822860886700164106", "999808 66 18041001717381584818" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50252, 10, -2 }, { 1828, 10, -2 }, { 179, 10, -2 }, { 136, 10, -2 }, { 48, 10, -2 }, { 67, 10, -2 }, { -23, 10, -2 }, { -719, 10, -2 }, { -72, 10, -1 }, { -2, 10, 0 }, { 9, 10, -2 }, { 289, 10, -2 }, { -7, 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 { 1120398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2661, 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 "2010.05.05" }, value ivec { 1, 4, 3, 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 { "31", "1 -0.34", "10 0.3", "11 -0.02", "12 0.29", "13 -0.14", "14 0.09", "15 0.28", "16 0.28", "17 0.54", "18 0.42", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 0.14", "3 -0.57", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "5 0.59", "6 -0.71", "7 -0.09", "9 0.3" } }, { 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 { 36, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "5 5 6 7 8 12 rings", "6 1 5 7 11 13 18 rings", "6 11 13 22 23 24 25 rings", "6 2 4 9 10 15 16 rings", "6 8 12 14 19 20 21 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }