PC-Compound ::= { id { id cid 68141643 }, 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, 50 }, element { o, o, o, o, o, n, n, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 10, 18, 23, 26, 24, 27, 10, 10, 11, 12, 15, 13, 14, 16, 16, 21, 19, 21, 13, 29, 30, 14, 28, 31, 32, 33, 34, 35, 18, 36, 37, 17, 19, 20, 38, 39, 22, 23, 40, 25, 24, 41, 24, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, 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, 46, 47, 48, 49, 50 }, conformers { { x { { -62904, 10, -4 }, { 26968, 10, -4 }, { 53138, 10, -4 }, { -71681, 10, -4 }, { -84211, 10, -4 }, { -28628, 10, -4 }, { -687, 10, -4 }, { 15218, 10, -4 }, { 38537, 10, -4 }, { -73972, 10, -4 }, { -2014, 10, -3 }, { -20947, 10, -4 }, { -8, 10, -1 }, { -8844, 10, -4 }, { -40462, 10, -4 }, { 12682, 10, -4 }, { 22473, 10, -4 }, { -51576, 10, -4 }, { 35654, 10, -4 }, { 19575, 10, -4 }, { 28165, 10, -4 }, { 45729, 10, -4 }, { 29838, 10, -4 }, { 42928, 10, -4 }, { 31441, 10, -4 }, { 13277, 10, -4 }, { 56432, 10, -4 }, { -17529, 10, -4 }, { -25805, 10, -4 }, { -1676, 10, -3 }, { -27042, 10, -4 }, { -1471, 10, -4 }, { -11191, 10, -4 }, { -12138, 10, -4 }, { -2959, 10, -4 }, { -38222, 10, -4 }, { -44394, 10, -4 }, { -54152, 10, -4 }, { -48327, 10, -4 }, { 9249, 10, -4 }, { 56042, 10, -4 }, { 3225, 10, -3 }, { 23681, 10, -4 }, { 40946, 10, -4 }, { 12841, 10, -4 }, { 9369, 10, -4 }, { 7123, 10, -4 }, { 64683, 10, -4 }, { 47879, 10, -4 }, { 5965, 10, -3 } }, y { { 8014, 10, -4 }, { 32135, 10, -4 }, { 23741, 10, -4 }, { -1378, 10, -4 }, { 12849, 10, -4 }, { -5187, 10, -4 }, { -10378, 10, -4 }, { -27108, 10, -4 }, { -215, 10, -2 }, { 6449, 10, -4 }, { -6958, 10, -4 }, { 1249, 10, -4 }, { -15718, 10, -4 }, { -7245, 10, -4 }, { 2745, 10, -4 }, { -13989, 10, -4 }, { -4096, 10, -4 }, { 258, 10, -4 }, { -8476, 10, -4 }, { 9548, 10, -4 }, { -30108, 10, -4 }, { 1136, 10, -4 }, { 18937, 10, -4 }, { 14723, 10, -4 }, { -44534, 10, -4 }, { 35586, 10, -4 }, { 29304, 10, -4 }, { 11213, 10, -4 }, { -11835, 10, -4 }, { 2772, 10, -4 }, { 2593, 10, -4 }, { -16027, 10, -4 }, { -26002, 10, -4 }, { -1659, 10, -3 }, { -1728, 10, -4 }, { 13464, 10, -4 }, { -148, 10, -4 }, { -10416, 10, -4 }, { 3211, 10, -4 }, { 12395, 10, -4 }, { -1981, 10, -4 }, { -46778, 10, -4 }, { -50919, 10, -4 }, { -46984, 10, -4 }, { 46469, 10, -4 }, { 31272, 10, -4 }, { 33061, 10, -4 }, { 36345, 10, -4 }, { 34708, 10, -4 }, { 21445, 10, -4 } }, z { { 2666, 10, -4 }, { 3758, 10, -4 }, { -342, 10, -4 }, { -15359, 10, -4 }, { -362, 10, -3 }, { 5743, 10, -4 }, { 287, 10, -3 }, { -795, 10, -4 }, { -3123, 10, -4 }, { -613, 10, -3 }, { 17588, 10, -4 }, { -4987, 10, -4 }, { 144, 10, -2 }, { -893, 10, -3 }, { 9048, 10, -4 }, { 851, 10, -4 }, { 638, 10, -4 }, { -1023, 10, -4 }, { -1443, 10, -4 }, { 2383, 10, -4 }, { -2708, 10, -4 }, { -172, 10, -3 }, { 206, 10, -3 }, { 6, 10, -4 }, { -4584, 10, -4 }, { 5809, 10, -4 }, { -13055, 10, -4 }, { -1869, 10, -4 }, { 25614, 10, -4 }, { 21408, 10, -4 }, { -13983, 10, -4 }, { 23209, 10, -4 }, { 12281, 10, -4 }, { -13651, 10, -4 }, { -16365, 10, -4 }, { 9869, 10, -4 }, { 18893, 10, -4 }, { -969, 10, -4 }, { -11063, 10, -4 }, { 4025, 10, -4 }, { -3309, 10, -4 }, { -15261, 10, -4 }, { -247, 10, -4 }, { 257, 10, -4 }, { 6945, 10, -4 }, { 15088, 10, -4 }, { -2895, 10, -4 }, { -11679, 10, -4 }, { -17233, 10, -4 }, { -19961, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040FC24B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1069934, 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 { 50997, 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 { "10411042 1 17979073774353987406", "10595046 47 18343863312782373887", "10693767 8 17844820196293487254", "10835480 77 18408603669859258291", "12236239 1 17489587822995300539", "12730499 353 18409458002356237482", "12838862 33 18341883152307566992", "13140716 1 18337956788048155210", "13402501 40 18187363246536705445", "13533116 47 18342455907396128243", "13540713 4 18115047275993679763", "13878862 14 18335685136251569221", "13944108 23 18335424564649449892", "14117953 113 18411705400936181292", "14415360 78 18051962916630331580", "14681490 219 18411696561524617081", "14790565 3 18194982940044146632", "14931854 50 18200888351991978444", "15183329 4 17489591152312379873", "15483637 11 18049724018882669773", "17980427 23 17169553128048863238", "1813 80 17628090996845171686", "19427546 62 18409167744377387926", "20157964 124 18411702075887442091", "21033648 29 17530693117208409899", "21033650 10 15266522667812952179", "21344244 78 18126266568115386610", "221357 26 18337391526578817533", "23081809 10 17704070652196378691", "23522609 53 17631752486740169121", "23559900 14 17677349228863497215", "23845131 108 18336263569425474938", "249057 25 17916871197402725307", "255183 451 17913777115637508222", "335352 9 18412268329372360302", "3663271 9 10953752067352207749", "397830 11 18041575732109452523", "4073 2 18259989310135984779", "44555599 121 18128824050001027385", "474 4 18342181106782979474", "57527293 21 17023738061253489318", "6025842 7 18341613689879376134", "6327066 14 18264491874565343612", "70251023 43 18124315995653962762", "8272917 22 18413394224383004590", "9658208 31 17240777168193795203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5014, 10, -1 }, { 1603, 10, -2 }, { 414, 10, -2 }, { 108, 10, -2 }, { 3975, 10, -2 }, { 114, 10, -2 }, { 11, 10, -2 }, { -948, 10, -2 }, { -566, 10, -2 }, { -838, 10, -2 }, { -35, 10, -2 }, { 83, 10, -2 }, { 1, 10, -2 }, { 27, 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 { 1058517, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2814, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 28, 15, 27, 23, 9, 25, 11, 29, 7, 17, 24, 10, 18, 21, 2, 16, 4, 13, 20, 3, 12, 26, 14, 22, 6, 19, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "28", "1 -0.27", "10 1.03", "11 0.27", "12 0.27", "13 0.37", "14 0.37", "15 0.27", "16 0.41", "18 0.28", "19 0.31", "2 -0.36", "20 -0.15", "21 0.48", "22 -0.15", "23 0.08", "24 0.08", "25 0.14", "26 0.28", "27 0.28", "3 -0.36", "4 -0.52", "40 0.15", "41 0.15", "5 -0.52", "6 -0.81", "7 -0.84", "8 -0.62", "9 -0.62" } }, { 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 { 82, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "3 7 8 16 cation", "3 8 9 21 cation", "6 17 19 20 22 23 24 rings", "6 6 7 11 12 13 14 rings", "6 8 9 16 17 19 21 rings" } } }, count { heavy-atom 27, 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 } }