PC-Compounds ::= { { id { id cid 70680603 }, 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 }, element { f, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 15, 11, 19, 20, 30, 20, 21, 31, 21, 9, 18, 9, 10, 12, 14, 11, 22, 13, 15, 23, 15, 24, 16, 25, 17, 26, 18, 20, 27, 21, 28, 29 }, order { single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 18519, 10, -4 }, { 32724, 10, -4 }, { -61763, 10, -4 }, { -59742, 10, -4 }, { 65344, 10, -4 }, { 48654, 10, -4 }, { -22794, 10, -4 }, { -651, 10, -4 }, { -14373, 10, -4 }, { 9546, 10, -4 }, { 22773, 10, -4 }, { 238, 10, -3 }, { 25804, 10, -4 }, { -18225, 10, -4 }, { 15607, 10, -4 }, { -31578, 10, -4 }, { -40545, 10, -4 }, { -35695, 10, -4 }, { 45592, 10, -4 }, { -54553, 10, -4 }, { 52975, 10, -4 }, { 733, 10, -3 }, { -5426, 10, -4 }, { 35931, 10, -4 }, { -11208, 10, -4 }, { -34814, 10, -4 }, { -41991, 10, -4 }, { 51302, 10, -4 }, { 44818, 10, -4 }, { -71202, 10, -4 }, { 70392, 10, -4 } }, y { { -3744, 10, -3 }, { 6058, 10, -4 }, { 1713, 10, -4 }, { 17966, 10, -4 }, { 14571, 10, -4 }, { 27771, 10, -4 }, { -8909, 10, -4 }, { -7031, 10, -4 }, { -2464, 10, -4 }, { 1829, 10, -4 }, { -2577, 10, -4 }, { -20297, 10, -4 }, { -15842, 10, -4 }, { 7776, 10, -4 }, { -24702, 10, -4 }, { 11652, 10, -4 }, { 5258, 10, -4 }, { -4869, 10, -4 }, { 3718, 10, -4 }, { 9081, 10, -4 }, { 16738, 10, -4 }, { 12191, 10, -4 }, { -27344, 10, -4 }, { -19737, 10, -4 }, { 12711, 10, -4 }, { 19657, 10, -4 }, { -10378, 10, -4 }, { -2841, 10, -4 }, { -512, 10, -4 }, { 4382, 10, -4 }, { 22919, 10, -4 } }, z { { -5766, 10, -4 }, { 7138, 10, -4 }, { 8752, 10, -4 }, { -701, 10, -3 }, { -5129, 10, -4 }, { 2994, 10, -4 }, { 7792, 10, -4 }, { -162, 10, -4 }, { -593, 10, -4 }, { 3314, 10, -4 }, { 3722, 10, -4 }, { -3228, 10, -4 }, { 655, 10, -4 }, { -9095, 10, -4 }, { -2819, 10, -4 }, { -8985, 10, -4 }, { -495, 10, -4 }, { 7622, 10, -4 }, { 1433, 10, -4 }, { -152, 10, -4 }, { 11, 10, -4 }, { 5785, 10, -4 }, { -5994, 10, -4 }, { 1104, 10, -4 }, { -15745, 10, -4 }, { -15583, 10, -4 }, { 14536, 10, -4 }, { 8088, 10, -4 }, { -866, 10, -3 }, { 8895, 10, -4 }, { -6162, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436801B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 628727, 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 { 5087, 10, -2 } }, { 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 17967816071626504969", "10411042 1 17691687788725306982", "10835480 77 18335415717680971061", "11796584 16 13039182615505650764", "12236239 1 16773506669160319803", "12403259 118 17896320405761670752", "12403259 415 17969501511767662391", "12633257 1 16008751359307504940", "12730499 353 18411424994356528058", "13288520 33 10375875177857050809", "13631057 29 17986662878544547791", "13955234 65 18337955567502022194", "14528608 73 18272364295571925013", "14790565 3 18266742561539536724", "15183329 4 14836132048139034308", "15342168 16 18411978074485263068", "15475509 35 16226878940452766162", "15961568 22 18113337492135553092", "17834072 32 18338794641171454132", "17980427 23 17531531000149333639", "1813 80 11747210213414381138", "18335252 114 18341043052361594124", "19784866 170 18334858328923681593", "204376 136 18413106195196457858", "20554085 129 17703493473042777442", "20612939 158 18200878370593022902", "20645477 56 18260264140507592125", "20645477 70 18129660773226537847", "21033648 29 18269265941205305144", "22224240 67 18335138730559501675", "23559900 14 17677627358102940855", "25147074 1 18270942614485345806", "2916195 48 18113898243677095745", "293599 30 18412263978085056024", "335352 9 18412826889953451686", "350125 39 18052820531066594219", "3545911 37 18334014990630993908", "474 4 18342457045188006424", "5104073 3 18115031784378088505", "56616090 163 18412549833886431542", "59682541 35 18187937218246127337", "59682541 52 16773527572776706228", "6025842 7 18271241616917376566", "621550 34 18188205403549538447", "6327066 14 18338231686986570700", "77188 2 17690842259962030782", "7970288 3 8934734292094379440", "8272917 22 18271525295275405550", "9999458 23 18336264544810267086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39057, 10, -2 }, { 1388, 10, -2 }, { 263, 10, -2 }, { 84, 10, -2 }, { 16, 10, -1 }, { 152, 10, -2 }, { -1, 10, -2 }, { -1152, 10, -2 }, { 46, 10, -2 }, { -341, 10, -2 }, { -52, 10, -2 }, { 45, 10, -2 }, { -3, 10, -2 }, { 85, 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 { 845881, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2145, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 3, 14, 29, 7, 11, 9, 28, 6, 10, 13, 21, 25, 24, 20, 16, 5, 26, 27, 2, 17, 4, 19, 8, 12, 15, 18, 22, 23 } } } } }, 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 -0.19", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.19", "16 -0.15", "17 0.09", "18 0.16", "19 0.34", "2 -0.36", "20 0.63", "21 0.66", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.65", "30 0.5", "31 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.62", "9 0.31" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 3 4 20 anion", "3 5 6 21 anion", "6 7 9 14 16 17 18 rings", "6 8 10 11 12 13 15 rings" } } }, count { heavy-atom 21, 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 } } }