PC-Compound ::= { id { id cid 10780364 }, 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, 46, 47, 48, 49 }, element { o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 6, 39, 3, 7, 8, 4, 6, 23, 5, 24, 25, 9, 10, 26, 27, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 37, 38, 13, 15, 14, 16, 17, 40, 18, 41, 19, 42, 20, 43, 21, 44, 22, 45, 21, 46, 22, 47, 48, 49 }, 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, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 6, below 23, parity clockwise, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 22447, 10, -4 }, { -1006, 10, -4 }, { 9902, 10, -4 }, { 7302, 10, -4 }, { 4982, 10, -4 }, { 11475, 10, -4 }, { -13648, 10, -4 }, { 1879, 10, -4 }, { -6705, 10, -4 }, { 17739, 10, -4 }, { -25209, 10, -4 }, { 1485, 10, -3 }, { -32237, 10, -4 }, { 1482, 10, -3 }, { -28673, 10, -4 }, { 26657, 10, -4 }, { -42947, 10, -4 }, { 26837, 10, -4 }, { -39383, 10, -4 }, { 38673, 10, -4 }, { -46518, 10, -4 }, { 38763, 10, -4 }, { 19415, 10, -4 }, { 16043, 10, -4 }, { -952, 10, -4 }, { 2817, 10, -4 }, { 2827, 10, -4 }, { 12998, 10, -4 }, { -13564, 10, -4 }, { -16355, 10, -4 }, { 1605, 10, -4 }, { -566, 10, -3 }, { -8358, 10, -4 }, { -1568, 10, -3 }, { -5212, 10, -4 }, { 26376, 10, -4 }, { 19965, 10, -4 }, { 16663, 10, -4 }, { 19839, 10, -4 }, { -30379, 10, -4 }, { 5607, 10, -4 }, { -23328, 10, -4 }, { 2706, 10, -3 }, { -48592, 10, -4 }, { 26909, 10, -4 }, { -42192, 10, -4 }, { 47948, 10, -4 }, { -5488, 10, -3 }, { 48116, 10, -4 } }, y { { -22908, 10, -4 }, { -4807, 10, -4 }, { -13959, 10, -4 }, { -2797, 10, -3 }, { -28393, 10, -4 }, { -14595, 10, -4 }, { -9698, 10, -4 }, { 863, 10, -3 }, { -19552, 10, -4 }, { -24041, 10, -4 }, { -825, 10, -4 }, { 13978, 10, -4 }, { -3372, 10, -4 }, { 21161, 10, -4 }, { 9778, 10, -4 }, { 11645, 10, -4 }, { 4849, 10, -4 }, { 26114, 10, -4 }, { 17999, 10, -4 }, { 16598, 10, -4 }, { 15534, 10, -4 }, { 23832, 10, -4 }, { -10949, 10, -4 }, { -34294, 10, -4 }, { -33091, 10, -4 }, { -38774, 10, -4 }, { -19267, 10, -4 }, { -5163, 10, -4 }, { -9915, 10, -4 }, { -19896, 10, -4 }, { 9655, 10, -4 }, { 15715, 10, -4 }, { -21371, 10, -4 }, { -23408, 10, -4 }, { -8792, 10, -4 }, { -29889, 10, -4 }, { -13431, 10, -4 }, { -2562, 10, -3 }, { -32148, 10, -4 }, { -11746, 10, -4 }, { 22972, 10, -4 }, { 11756, 10, -4 }, { 6589, 10, -4 }, { 2862, 10, -4 }, { 31741, 10, -4 }, { 26296, 10, -4 }, { 14932, 10, -4 }, { 21914, 10, -4 }, { 2771, 10, -3 } }, z { { -24777, 10, -4 }, { -2571, 10, -4 }, { -5935, 10, -4 }, { -13, 10, -4 }, { 15247, 10, -4 }, { -21185, 10, -4 }, { -8057, 10, -4 }, { -7564, 10, -4 }, { 1962, 10, -3 }, { 22518, 10, -4 }, { -4275, 10, -4 }, { -2103, 10, -4 }, { 742, 10, -3 }, { 9773, 10, -4 }, { -12534, 10, -4 }, { -9018, 10, -4 }, { 10925, 10, -4 }, { 14835, 10, -4 }, { -9026, 10, -4 }, { -3954, 10, -4 }, { 2703, 10, -4 }, { 7972, 10, -4 }, { -1485, 10, -4 }, { -2095, 10, -4 }, { -5093, 10, -4 }, { 18067, 10, -4 }, { -26007, 10, -4 }, { -26364, 10, -4 }, { -19029, 10, -4 }, { -5251, 10, -4 }, { -18479, 10, -4 }, { -3951, 10, -4 }, { 30341, 10, -4 }, { 14926, 10, -4 }, { 19139, 10, -4 }, { 19186, 10, -4 }, { 21003, 10, -4 }, { 33308, 10, -4 }, { -23268, 10, -4 }, { 13913, 10, -4 }, { 15238, 10, -4 }, { -21782, 10, -4 }, { -18558, 10, -4 }, { 19989, 10, -4 }, { 24124, 10, -4 }, { -15448, 10, -4 }, { -9356, 10, -4 }, { 5414, 10, -4 }, { 119, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00A47ECC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 85281, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10382601 240 18409446955747824713", "10764073 3 15724410870294844344", "107951 10 18115597083773663070", "11725454 13 18341334503945667202", "12156800 1 14419292909504115962", "12422481 6 17609170712401907976", "12716301 132 17534653643453330634", "12788726 201 17323235291335906474", "13009979 54 16126706803474023903", "13294875 104 18260269603273774874", "133893 2 17829004867534590839", "13464514 151 18272378550521070101", "14178342 30 17895202138270059203", "14251751 93 18057316391257641439", "15238133 3 17469888779757285493", "1813 80 16626891092404967494", "18186145 218 17774165733099207756", "19078846 21 17833553392968062217", "20600515 1 16969121654657298268", "20691752 17 17748825215556848719", "20832881 197 18270408179140828436", "21120745 212 17113543610936132434", "21401589 2 18127126604887661977", "21421861 104 18120940499114215769", "21524375 3 18268423723297006029", "21731228 192 18263075677175087241", "23352939 185 16986330274679484422", "23419403 2 17907905877910376490", "23558518 356 17978220891856951772", "23559900 14 16879354399008957631", "25 1 18201725080187326180", "298252 57 17845648286945137198", "3052486 1 17170419539011612907", "35225 105 17687994897990378601", "427121 178 18187938303881069379", "495365 180 18043236965118908693", "5104073 3 18189624848431046929", "5845 1 16467540461555825660", "5895379 119 16912854250269759105", "59755656 215 18341618178341369967", "633830 44 18059857302358205597", "7226269 152 18201431528348557840", "81228 2 17472686404930269341", "9981440 41 16337200938759047712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4419, 10, -1 }, { 72, 10, -1 }, { 365, 10, -2 }, { 204, 10, -2 }, { 555, 10, -2 }, { 161, 10, -2 }, { -19, 10, -2 }, { -68, 10, -1 }, { 88, 10, -2 }, { -273, 10, -2 }, { 127, 10, -2 }, { -99, 10, -2 }, { 133, 10, -2 }, { 113, 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 { 918432, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2515, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "29", "1 -0.68", "11 -0.14", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "3 0.27", "39 0.4", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "6 0.28", "7 0.41", "8 0.41" } }, { 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 { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 1 acceptor", "1 1 donor", "1 2 cation", "3 5 9 10 hydrophobe", "6 11 13 15 17 19 21 rings", "6 12 14 16 18 20 22 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }