PC-Compound ::= { id { id cid 53299663 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 18, 4, 8, 10, 9, 14, 7, 32, 13, 18, 7, 10, 16, 28, 29, 13, 15, 14, 12, 15, 19, 17, 20, 17, 18, 30, 21, 22, 31, 23, 33, 24, 34, 25, 35, 26, 36, 24, 37, 38, 27, 39, 27, 40, 41 }, order { double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 2, lbottom 6, right 14, rtop 3, rbottom 18, 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 }, conformers { { x { { -10909, 10, -4 }, { -24467, 10, -4 }, { 11449, 10, -4 }, { -32595, 10, -4 }, { 11808, 10, -4 }, { -12878, 10, -4 }, { -25243, 10, -4 }, { -29293, 10, -4 }, { 22552, 10, -4 }, { -11954, 10, -4 }, { 46964, 10, -4 }, { 47157, 10, -4 }, { 22759, 10, -4 }, { -175, 10, -4 }, { 35489, 10, -4 }, { -4424, 10, -3 }, { 35864, 10, -4 }, { -379, 10, -4 }, { 59729, 10, -4 }, { 60102, 10, -4 }, { -49872, 10, -4 }, { -52475, 10, -4 }, { 71235, 10, -4 }, { 71424, 10, -4 }, { -63739, 10, -4 }, { -6634, 10, -3 }, { -71972, 10, -4 }, { -25392, 10, -4 }, { -28872, 10, -4 }, { 3521, 10, -3 }, { 35864, 10, -4 }, { -41909, 10, -4 }, { 59827, 10, -4 }, { 60482, 10, -4 }, { -43575, 10, -4 }, { -48292, 10, -4 }, { 80748, 10, -4 }, { 81068, 10, -4 }, { -68124, 10, -4 }, { -72754, 10, -4 }, { -82769, 10, -4 } }, y { { -15957, 10, -4 }, { 6049, 10, -4 }, { 12174, 10, -4 }, { 16921, 10, -4 }, { -16033, 10, -4 }, { 2532, 10, -3 }, { 28528, 10, -4 }, { -7003, 10, -4 }, { 5584, 10, -4 }, { 11501, 10, -4 }, { 5675, 10, -4 }, { -9037, 10, -4 }, { -9317, 10, -4 }, { 5147, 10, -4 }, { 12617, 10, -4 }, { -6836, 10, -4 }, { -16154, 10, -4 }, { -9768, 10, -4 }, { 12707, 10, -4 }, { -1587, 10, -3 }, { -409, 10, -3 }, { -943, 10, -3 }, { 5756, 10, -4 }, { -8741, 10, -4 }, { -3937, 10, -4 }, { -9277, 10, -4 }, { -6531, 10, -4 }, { -10755, 10, -4 }, { -13912, 10, -4 }, { 23443, 10, -4 }, { -26983, 10, -4 }, { 17169, 10, -4 }, { 23533, 10, -4 }, { -26692, 10, -4 }, { -203, 10, -3 }, { -11524, 10, -4 }, { 10852, 10, -4 }, { -13689, 10, -4 }, { -1791, 10, -4 }, { -11279, 10, -4 }, { -6407, 10, -4 } }, z { { -4521, 10, -4 }, { -3799, 10, -4 }, { -879, 10, -4 }, { -2453, 10, -4 }, { -2764, 10, -4 }, { -1914, 10, -4 }, { -1998, 10, -4 }, { -284, 10, -4 }, { -456, 10, -4 }, { -277, 10, -3 }, { 1456, 10, -4 }, { 47, 10, -3 }, { -1453, 10, -4 }, { -2268, 10, -4 }, { 1034, 10, -4 }, { 1342, 10, -4 }, { -896, 10, -4 }, { -3287, 10, -4 }, { 2931, 10, -4 }, { 1016, 10, -4 }, { 13804, 10, -4 }, { -9613, 10, -4 }, { 3357, 10, -4 }, { 2385, 10, -4 }, { 15312, 10, -4 }, { -8107, 10, -4 }, { 4356, 10, -4 }, { 9289, 10, -4 }, { -8816, 10, -4 }, { 1749, 10, -4 }, { -1633, 10, -4 }, { -6401, 10, -4 }, { 3675, 10, -4 }, { 309, 10, -4 }, { 22421, 10, -4 }, { -19424, 10, -4 }, { 4447, 10, -4 }, { 2801, 10, -4 }, { 25013, 10, -4 }, { -1664, 10, -3 }, { 5527, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D49CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1396312, 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 { 45793, 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 18335976563274211608", "10050765 1 18122624955243787647", "10299344 5 17988926686310864314", "11315181 36 17095249124444100005", "11524674 6 16272207517998050663", "12166972 35 18408325493133224460", "12236239 1 17704074005558371859", "12516196 113 18412545435929266289", "12760667 363 18409167714770857721", "13073987 5 18336824191943620600", "13533116 47 17917432004278780730", "13685833 64 18335421266319274690", "13862211 1 18411418436247116943", "13914758 101 15285349592197642277", "14251764 18 18131351929362497810", "14341114 176 18334579049018124574", "14849402 71 17702943772288400760", "14856354 85 16056595495673184085", "15131766 46 14618792787520539266", "15196674 1 18339077099843186804", "15419008 47 17312813892526553197", "15461852 350 16343696635319333645", "15716309 27 18343864415876870931", "16087824 20 18265330617977007821", "17492 89 18195244404361802922", "18608769 82 18341609343530078472", "21130935 74 18060420213831085278", "21150785 3 14851609890539925486", "21236236 1 18411699851258094897", "21267235 1 18411141308252134862", "21792934 111 18410288121335985761", "22224240 67 17989203767557357598", "23522609 53 18128282114373396145", "23559900 14 18042403693670640313", "2747138 104 18334869332571852731", "335352 9 18411417357867603454", "34797466 226 17775570858321601404", "350125 39 18413670214427989328", "4325135 7 18272931630628913871", "4340502 62 17022900164389272362", "5104073 3 18339637820597818888", "57527295 17 17896575364544128775", "5758199 1 18060140963641698042", "59682541 35 18338237171063280330", "5969126 39 18409161100637793005", "59755656 215 18259983760389391578", "6691757 9 16630532861061335151", "9996256 80 18272368672423226390" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51989, 10, -2 }, { 2013, 10, -2 }, { 202, 10, -2 }, { 87, 10, -2 }, { 5, 10, -2 }, { 1, 10, 0 }, { 19, 10, -2 }, { -514, 10, -2 }, { 365, 10, -2 }, { 32, 10, -2 }, { -22, 10, -2 }, { -132, 10, -2 }, { -12, 10, -2 }, { 14, 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 { 1177157, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2683, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "37", "1 -0.57", "10 0.27", "13 0.44", "14 0.19", "15 -0.14", "16 -0.14", "17 -0.14", "18 0.77", "19 -0.15", "2 -0.49", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.29", "40 0.15", "41 0.15", "5 -0.66", "6 -0.17", "7 -0.06", "8 0.51", "9 0.44" } }, { 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 { 24, 10, -1 } }, { 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 3 acceptor", "1 5 acceptor", "1 5 donor", "5 2 4 6 7 10 rings", "6 11 12 19 20 23 24 rings", "6 16 21 22 25 26 27 rings", "6 3 5 9 13 14 18 rings", "6 9 11 12 13 15 17 rings" } } }, count { heavy-atom 27, 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 6 } }