PC-Compound ::= { id { id cid 53377452 }, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 11, 18, 11, 12, 35, 15, 20, 18, 21, 40, 7, 8, 11, 26, 10, 27, 28, 9, 29, 30, 10, 33, 34, 31, 32, 13, 14, 15, 16, 17, 36, 18, 19, 37, 19, 38, 39, 21, 22, 23, 24, 41, 25, 42, 25, 43, 44 }, order { 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, double, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 38188, 10, -4 }, { -19028, 10, -4 }, { 14776, 10, -4 }, { -14757, 10, -4 }, { -31772, 10, -4 }, { 27339, 10, -4 }, { 38941, 10, -4 }, { 29217, 10, -4 }, { 41251, 10, -4 }, { 49503, 10, -4 }, { 27606, 10, -4 }, { 11103, 10, -4 }, { -2235, 10, -4 }, { 21012, 10, -4 }, { -13, 10, -1 }, { -5665, 10, -4 }, { 17584, 10, -4 }, { -21576, 10, -4 }, { 4245, 10, -4 }, { -25079, 10, -4 }, { -33712, 10, -4 }, { -26917, 10, -4 }, { -44041, 10, -4 }, { -37214, 10, -4 }, { -45771, 10, -4 }, { 17877, 10, -4 }, { 4286, 10, -3 }, { 35619, 10, -4 }, { 2032, 10, -3 }, { 3111, 10, -3 }, { 5656, 10, -3 }, { 55176, 10, -4 }, { 46851, 10, -4 }, { 37924, 10, -4 }, { 7145, 10, -4 }, { 31545, 10, -4 }, { -1602, 10, -3 }, { 25289, 10, -4 }, { 1574, 10, -4 }, { -37935, 10, -4 }, { -20338, 10, -4 }, { -5073, 10, -3 }, { -38562, 10, -4 }, { -53773, 10, -4 } }, y { { 328, 10, -3 }, { 19855, 10, -4 }, { 2875, 10, -4 }, { 898, 10, -4 }, { 219, 10, -3 }, { -17546, 10, -4 }, { -24005, 10, -4 }, { -21329, 10, -4 }, { -30688, 10, -4 }, { -26636, 10, -4 }, { -2653, 10, -4 }, { 16323, 10, -4 }, { 20233, 10, -4 }, { 25896, 10, -4 }, { 10333, 10, -4 }, { 33715, 10, -4 }, { 3938, 10, -3 }, { 11391, 10, -4 }, { 43289, 10, -4 }, { -8414, 10, -4 }, { -7825, 10, -4 }, { -1852, 10, -3 }, { -17091, 10, -4 }, { -27836, 10, -4 }, { -27115, 10, -4 }, { -21504, 10, -4 }, { -18046, 10, -4 }, { -33594, 10, -4 }, { -26294, 10, -4 }, { -1253, 10, -3 }, { -34431, 10, -4 }, { -17504, 10, -4 }, { -2985, 10, -3 }, { -41086, 10, -4 }, { -3637, 10, -4 }, { 23728, 10, -4 }, { 36918, 10, -4 }, { 46846, 10, -4 }, { 53786, 10, -4 }, { 2482, 10, -4 }, { -19193, 10, -4 }, { -16608, 10, -4 }, { -35649, 10, -4 }, { -34369, 10, -4 } }, z { { -453, 10, -3 }, { 21603, 10, -4 }, { -1826, 10, -4 }, { -8101, 10, -4 }, { 1414, 10, -3 }, { -11, 10, -2 }, { -8689, 10, -4 }, { 13635, 10, -4 }, { 14028, 10, -4 }, { 1948, 10, -4 }, { -2716, 10, -4 }, { -2834, 10, -4 }, { -1669, 10, -4 }, { -5008, 10, -4 }, { 645, 10, -4 }, { -2679, 10, -4 }, { -6016, 10, -4 }, { 13154, 10, -4 }, { -4852, 10, -4 }, { -6342, 10, -4 }, { 4597, 10, -4 }, { -15833, 10, -4 }, { 6161, 10, -4 }, { -14351, 10, -4 }, { -3366, 10, -4 }, { -4985, 10, -4 }, { -16991, 10, -4 }, { -12871, 10, -4 }, { 17656, 10, -4 }, { 19902, 10, -4 }, { -106, 10, -3 }, { 4085, 10, -4 }, { 23387, 10, -4 }, { 12994, 10, -4 }, { -166, 10, -4 }, { -6031, 10, -4 }, { -1861, 10, -4 }, { -7713, 10, -4 }, { -5653, 10, -4 }, { 22209, 10, -4 }, { -24464, 10, -4 }, { 1471, 10, -3 }, { -21775, 10, -4 }, { -223, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E79AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 760731, 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 { 45703, 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 { "10090160 65 17835517498360401237", "10622 236 18058154215393674815", "11014199 57 18412829066531673374", "11069576 57 17983843760204688983", "11135609 187 17977108186528317564", "11370993 144 16986022376979611162", "11552529 35 17987510408329449906", "11578080 2 17987218097393591873", "12107183 9 18341062839544497593", "12128747 34 15479604580832783606", "12553582 1 18409453544449034046", "12788726 201 17900542276766368658", "13004483 165 18338514123608583705", "13009979 54 18131362907230231018", "13140716 1 18339922593772003440", "13533116 47 18123469638695325319", "13911987 19 17607549091649150532", "14114206 34 17314235462418936962", "14117953 113 18197779895428768031", "14674994 50 17630011937714712245", "14767858 380 18188791543022992798", "14844126 61 17829600665830253154", "14863182 85 18047469221366006380", "15042514 8 18121502345176327213", "15099037 8 18342744052351619633", "15230672 131 16825037231823600774", "15537594 2 18265074507799734446", "16728300 4 17029942295735875825", "17138139 8 16618976155047351423", "17492 89 18339365292001548987", "17818456 19 17987815050686835529", "1813 80 18411414020751977587", "20028762 73 17910957164943937588", "20291156 8 18412263938839760023", "20775530 9 18413102879154722718", "21033648 29 13469038924505743851", "21133410 52 17909243005190239742", "21421861 104 18127434425726099751", "2255824 54 18122628524398586100", "235170 7 14996867441064126826", "23598288 3 17973458606676455900", "23728640 28 17615398169571748688", "345986 75 18059863925856691507", "4409770 3 17902227806422234221", "463206 1 18260270758546547115", "484985 159 17829035529353940598", "5265222 85 16537366485678159766", "563151 97 18049173451203957485", "56633871 153 18199193888799356203", "59682541 52 18050819377930621407", "613672 6 18192967418580410030", "7097593 13 18342469165781225705", "7970288 3 18409165485051056234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48781, 10, -2 }, { 9, 10, 0 }, { 554, 10, -2 }, { 138, 10, -2 }, { 48, 10, -2 }, { 413, 10, -2 }, { 4, 10, -1 }, { -1232, 10, -2 }, { 42, 10, -2 }, { 306, 10, -2 }, { -68, 10, -2 }, { -71, 10, -2 }, { -41, 10, -2 }, { -234, 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 { 1073492, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2613, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 13, 4, 26, 21, 3, 32, 29, 11, 27, 16, 7, 24, 2, 14, 20, 17, 6, 22, 8, 28, 15, 5, 30, 25, 23, 18, 9, 31, 19, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.57", "11 0.57", "12 0.12", "13 0.09", "14 -0.15", "15 0.36", "16 -0.15", "17 -0.15", "18 0.63", "19 -0.15", "2 -0.57", "20 0.18", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.55", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.63", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.55", "6 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "5 6 7 8 9 10 rings", "6 12 13 14 16 17 19 rings", "6 20 21 22 23 24 25 rings", "6 4 5 15 18 20 21 rings" } } }, count { heavy-atom 25, 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 18 } }