PC-Compounds ::= { { id { id cid 17652944 }, 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 { s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 16, 18, 6, 7, 10, 24, 17, 18, 25, 11, 12, 26, 9, 10, 9, 13, 15, 27, 14, 28, 29, 30, 31, 32, 33, 14, 34, 35, 19, 36, 17, 20, 21, 19, 25, 22, 37, 23, 38, 23, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, double, triple, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 15, ltop 8, lbottom 36, right 19, rtop 18, rbottom 25, parity same, 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 { { 3209, 10, -3 }, { -42559, 10, -4 }, { -53809, 10, -4 }, { 30959, 10, -4 }, { -1259, 10, -4 }, { -41085, 10, -4 }, { -34632, 10, -4 }, { -12542, 10, -4 }, { -20765, 10, -4 }, { -40279, 10, -4 }, { -54263, 10, -4 }, { -36603, 10, -4 }, { -1819, 10, -3 }, { -32058, 10, -4 }, { 208, 10, -3 }, { 46919, 10, -4 }, { 44303, 10, -4 }, { 23697, 10, -4 }, { 9676, 10, -4 }, { 59931, 10, -4 }, { 5511, 10, -3 }, { 70445, 10, -4 }, { 68088, 10, -4 }, { -5877, 10, -3 }, { 3517, 10, -4 }, { -33525, 10, -4 }, { -16379, 10, -4 }, { -62313, 10, -4 }, { -53538, 10, -4 }, { -57229, 10, -4 }, { -43866, 10, -4 }, { -35407, 10, -4 }, { -27079, 10, -4 }, { -11896, 10, -4 }, { -35737, 10, -4 }, { 6807, 10, -4 }, { 61845, 10, -4 }, { 53383, 10, -4 }, { 80593, 10, -4 }, { 76391, 10, -4 }, { -69703, 10, -4 }, { -55959, 10, -4 }, { -55827, 10, -4 } }, y { { 15361, 10, -4 }, { 9495, 10, -4 }, { -14049, 10, -4 }, { -998, 10, -3 }, { 17834, 10, -4 }, { 21922, 10, -4 }, { -802, 10, -4 }, { -9933, 10, -4 }, { 54, 10, -3 }, { -12617, 10, -4 }, { 25558, 10, -4 }, { 32582, 10, -4 }, { -2175, 10, -3 }, { -23092, 10, -4 }, { -852, 10, -3 }, { 7241, 10, -4 }, { -6309, 10, -4 }, { 562, 10, -4 }, { 645, 10, -4 }, { 12484, 10, -4 }, { -14893, 10, -4 }, { 3773, 10, -4 }, { -9741, 10, -4 }, { -26439, 10, -4 }, { 10126, 10, -4 }, { 21219, 10, -4 }, { 9671, 10, -4 }, { 26299, 10, -4 }, { 3507, 10, -3 }, { 17765, 10, -4 }, { 33648, 10, -4 }, { 42293, 10, -4 }, { 29855, 10, -4 }, { -2999, 10, -3 }, { -32544, 10, -4 }, { -15888, 10, -4 }, { 23025, 10, -4 }, { -25468, 10, -4 }, { 7628, 10, -4 }, { -16366, 10, -4 }, { -25834, 10, -4 }, { -34831, 10, -4 }, { -28028, 10, -4 } }, z { { -3877, 10, -4 }, { 9633, 10, -4 }, { 56, 10, -4 }, { 793, 10, -4 }, { -20051, 10, -4 }, { 279, 10, -3 }, { 5544, 10, -4 }, { 2035, 10, -4 }, { 6191, 10, -4 }, { 74, 10, -3 }, { -3879, 10, -4 }, { 12672, 10, -4 }, { -2769, 10, -4 }, { -3416, 10, -4 }, { 2717, 10, -4 }, { -492, 10, -4 }, { 1754, 10, -4 }, { -211, 10, -3 }, { -3861, 10, -4 }, { 131, 10, -4 }, { 4727, 10, -4 }, { 3092, 10, -4 }, { 5363, 10, -4 }, { -4974, 10, -4 }, { -12807, 10, -4 }, { -5152, 10, -4 }, { 10141, 10, -4 }, { 3516, 10, -4 }, { -9239, 10, -4 }, { -10982, 10, -4 }, { 20806, 10, -4 }, { 7771, 10, -4 }, { 17327, 10, -4 }, { -6046, 10, -4 }, { -7255, 10, -4 }, { 9203, 10, -4 }, { -1631, 10, -4 }, { 6519, 10, -4 }, { 3623, 10, -4 }, { 7653, 10, -4 }, { -4817, 10, -4 }, { 148, 10, -3 }, { -15404, 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 "010D5CD000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 802968, 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 { 40673, 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 { "100830 39 18411699842114506329", "10411042 1 18125437769062519911", "10595046 47 18410574032955520594", "10906281 52 17822309993663940886", "11315181 36 18260548960826106387", "12107183 9 18050004390046731794", "12166972 35 18335702805457107909", "12236239 1 18409166644633352811", "12403260 363 18338802316103932357", "12616971 3 17095533889571624620", "13073987 5 18410011039888993570", "13403585 85 18273494589283137104", "13583140 156 17203320100620767006", "14251764 18 18409450323318442470", "15021287 119 17603594010447255884", "15183329 4 18113333116228067970", "17844677 252 18340493352107733840", "17980427 23 18341901805065216453", "1813 80 17095527288333536942", "19141452 34 18335139791427038070", "19489759 90 18202283619225028795", "20511986 3 18409719660733165352", "20567600 75 17632588119391957462", "21033648 29 17560785637863617058", "21065198 48 18409167718902353266", "21130935 74 18410851041620327218", "21236236 1 18410290307194205885", "21267235 1 18334581281953232330", "21315763 129 18342176691461601440", "21315763 28 18412543236958998746", "21315764 268 18271521021645971512", "23081809 10 18040721368324238630", "23402539 116 18411134731844743501", "23522609 53 17970092010027156972", "23559900 14 18197490942391424066", "23569914 2 17410159124844506248", "23569943 247 17169534226425535794", "25147074 1 18113911484897953972", "314173 85 17240482516098579532", "32027 91 17628655050209556094", "34797466 226 17417542435676115692", "3633792 109 18040985272584882703", "4073 2 18041284378597567986", "4214541 1 18411419513919904768", "5104073 3 18335973221620623016", "5372103 7 17171505604004634749", "559249 180 18410571764653807490", "5969126 39 18131060585484572519", "6327066 14 18192990423153130885", "6328613 192 18335145293454626836", "9831232 110 18129953265796884566" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49664, 10, -2 }, { 1741, 10, -2 }, { 298, 10, -2 }, { 1, 10, 0 }, { 1575, 10, -2 }, { 92, 10, -2 }, { -23, 10, -2 }, { -9, 10, -1 }, { 252, 10, -2 }, { -58, 10, -1 }, { 6, 10, -2 }, { -34, 10, -2 }, { 5, 10, -1 }, { -142, 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 { 1060405, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2782, 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 { 1, 33, 9, 34, 40, 25, 43, 35, 30, 36, 38, 17, 42, 41, 6, 31, 37, 39, 14, 11, 4, 10, 22, 3, 28, 18, 32, 29, 13, 7, 19, 24, 20, 21, 23, 16, 12, 2, 15, 26, 5, 27, 8 } } } } }, 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 -0.08", "10 0.08", "13 -0.15", "14 -0.15", "15 -0.18", "16 0.04", "17 0.23", "18 0.33", "19 0.11", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.49", "27 0.15", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.56", "6 0.28", "7 0.08", "8 0.03", "9 -0.15" } }, { 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 { 5, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 6 11 12 hydrophobe", "5 1 4 16 17 18 rings", "6 16 17 20 21 22 23 rings", "6 7 8 9 10 13 14 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }