PC-Compounds ::= { { id { id cid 69908947 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 6, 9, 9, 4, 5, 6, 17, 5, 18, 19, 20, 21, 7, 8, 22, 10, 11, 10, 23, 12, 13, 14, 24, 15, 25, 16, 26, 16, 27, 28 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -23845, 10, -4 }, { -177, 10, -2 }, { -31089, 10, -4 }, { -32239, 10, -4 }, { -42212, 10, -4 }, { -20103, 10, -4 }, { -7146, 10, -4 }, { 3135, 10, -4 }, { -14559, 10, -4 }, { -395, 10, -4 }, { 17478, 10, -4 }, { 23321, 10, -4 }, { 25181, 10, -4 }, { 36871, 10, -4 }, { 3873, 10, -3 }, { 44574, 10, -4 }, { -33751, 10, -4 }, { -35565, 10, -4 }, { -25278, 10, -4 }, { -41824, 10, -4 }, { -52227, 10, -4 }, { -4094, 10, -4 }, { 6922, 10, -4 }, { 1745, 10, -3 }, { 20772, 10, -4 }, { 41422, 10, -4 }, { 44729, 10, -4 }, { 55123, 10, -4 } }, y { { -10464, 10, -4 }, { -31888, 10, -4 }, { 12656, 10, -4 }, { 24827, 10, -4 }, { 13692, 10, -4 }, { 3091, 10, -4 }, { 6572, 10, -4 }, { -3264, 10, -4 }, { -20186, 10, -4 }, { -16041, 10, -4 }, { 215, 10, -4 }, { 4065, 10, -4 }, { -35, 10, -3 }, { 7352, 10, -4 }, { 2935, 10, -4 }, { 6787, 10, -4 }, { 13744, 10, -4 }, { 34037, 10, -4 }, { 26261, 10, -4 }, { 7666, 10, -4 }, { 15434, 10, -4 }, { 16854, 10, -4 }, { -23817, 10, -4 }, { 456, 10, -3 }, { -3328, 10, -4 }, { 10352, 10, -4 }, { 2497, 10, -4 }, { 9346, 10, -4 } }, z { { -1222, 10, -4 }, { 3114, 10, -4 }, { -5955, 10, -4 }, { 2745, 10, -4 }, { 4065, 10, -4 }, { -3432, 10, -4 }, { -3144, 10, -4 }, { -633, 10, -4 }, { 1207, 10, -4 }, { 1473, 10, -4 }, { -154, 10, -4 }, { 1191, 10, -3 }, { -11768, 10, -4 }, { 12363, 10, -4 }, { -11317, 10, -4 }, { 748, 10, -4 }, { -16414, 10, -4 }, { -1895, 10, -4 }, { 10923, 10, -4 }, { 13061, 10, -4 }, { 318, 10, -4 }, { -4836, 10, -4 }, { 3445, 10, -4 }, { 21049, 10, -4 }, { -21251, 10, -4 }, { 21757, 10, -4 }, { -2036, 10, -3 }, { 1099, 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 "042AB9D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 499468, 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 { 15223, 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 { "10498660 4 18269549434479332993", "10608611 8 18201152269268496576", "11543360 7 16199851926144100629", "11796584 16 18341060640701272198", "12173636 292 18410571743569069093", "12236239 1 17458339780038080934", "122479 349 18272083915970279644", "12346645 44 18338234843565714029", "12403814 3 17240479204563016261", "12500047 106 18412543210846206102", "12532896 13 18411418376086205567", "12788726 201 17898583230392804675", "13140716 1 17975699712243367043", "13544592 145 18271255902489883950", "13764800 53 18410299107471451729", "13878862 14 17182773278490545733", "14123255 52 18338233748196280677", "14178342 30 18262507195715453290", "15219456 202 17989488562986412502", "15309172 13 18188209806191807253", "15375358 24 17846210073205274016", "16945 1 18337107985638629783", "1741750 31 18411418392959872731", "1798214 55 18338517426459598117", "18186145 218 17989207005883369680", "19049666 15 18202571661459942398", "200 152 14405185045458688556", "20279233 1 17918275372393243662", "204376 136 18335138640418000653", "20510252 161 18342177803894937699", "20524608 308 18342174509365312823", "20645477 56 18410859866817614924", "20645477 70 16702311122477153524", "20671657 1 18052254003711578119", "212916 134 18340190913026393048", "21524375 3 18268423547424996855", "21618674 53 17749118819758521264", "22079108 93 18272091583035555457", "22112679 90 17676767677580102180", "22224240 67 18340217323861685537", "22943178 12 18060143188803788566", "23402539 116 18341883091444165309", "23402655 69 16630524016679024552", "23493267 7 18413107268959179770", "23500284 214 18342740697850461617", "23557571 272 18271532008604493380", "23559900 14 18343024372662544846", "25 1 18059012765911254773", "276578 36 18261673658284414210", "3091708 16 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"ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 687805, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 173, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.23", "10 -0.14", "11 0.03", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.1", "18 0.1", "19 0.1", "2 -0.57", "20 0.1", "21 0.1", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.06", "4 -0.2", "5 -0.2", "6 0.04", "7 -0.15", "8 -0.03", "9 0.71" } }, { 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 { 26, 10, -1 } }, { 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 { "3", "1 2 acceptor", "6 1 6 7 8 9 10 rings", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 3 } } }