PC-Compounds ::= { { id { id cid 59631261 }, 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 { f, o, o, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 8, 8, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 16, 7, 28, 10, 9, 10, 24, 6, 11, 12, 17, 7, 10, 8, 9, 13, 14, 18, 19, 20, 21, 22, 23, 15, 25, 16, 26, 16, 27 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 { { 47216, 10, -4 }, { -1113, 10, -3 }, { -20064, 10, -4 }, { 1585, 10, -4 }, { -31699, 10, -4 }, { -1673, 10, -3 }, { -7816, 10, -4 }, { 6723, 10, -4 }, { 11022, 10, -4 }, { -12034, 10, -4 }, { -36053, 10, -4 }, { -36475, 10, -4 }, { 1652, 10, -3 }, { 24627, 10, -4 }, { 30129, 10, -4 }, { 34179, 10, -4 }, { -36747, 10, -4 }, { -3338, 10, -3 }, { -31937, 10, -4 }, { -46976, 10, -4 }, { -33967, 10, -4 }, { -47411, 10, -4 }, { -32524, 10, -4 }, { 5034, 10, -4 }, { 13738, 10, -4 }, { 27859, 10, -4 }, { 37562, 10, -4 }, { -20695, 10, -4 } }, y { { 3466, 10, -4 }, { -22098, 10, -4 }, { 24926, 10, -4 }, { 17624, 10, -4 }, { -185, 10, -4 }, { 1362, 10, -4 }, { -8718, 10, -4 }, { -6108, 10, -4 }, { 724, 10, -3 }, { 15604, 10, -4 }, { -7649, 10, -4 }, { -7332, 10, -4 }, { -16147, 10, -4 }, { 10519, 10, -4 }, { -12907, 10, -4 }, { 403, 10, -4 }, { 9533, 10, -4 }, { -18233, 10, -4 }, { -2947, 10, -4 }, { -7243, 10, -4 }, { -17945, 10, -4 }, { -6759, 10, -4 }, { -2496, 10, -4 }, { 27183, 10, -4 }, { -26658, 10, -4 }, { 20895, 10, -4 }, { -20825, 10, -4 }, { -23305, 10, -4 } }, z { { -51, 10, -4 }, { 472, 10, -4 }, { -277, 10, -4 }, { 176, 10, -4 }, { -15, 10, -3 }, { 5, 10, -4 }, { 216, 10, -4 }, { 112, 10, -4 }, { 22, 10, -3 }, { -75, 10, -4 }, { -12695, 10, -4 }, { 12437, 10, -4 }, { -277, 10, -4 }, { 211, 10, -4 }, { -305, 10, -4 }, { -21, 10, -4 }, { -356, 10, -4 }, { -12926, 10, -4 }, { -21703, 10, -4 }, { -13599, 10, -4 }, { 12954, 10, -4 }, { 13046, 10, -4 }, { 21447, 10, -4 }, { 198, 10, -4 }, { -493, 10, -4 }, { 326, 10, -4 }, { -547, 10, -4 }, { 454, 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 "038DE69D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 405633, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30471, 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 { "10608611 8 18339640049422328024", "10967382 1 18338799034358287626", "11132069 177 18272644666715666754", "11206711 2 18337108969154323549", "11471102 20 18410288120760466086", "12032990 46 18408611365544048787", "12932764 1 17704059682026776738", "13140716 1 18122628515766115752", "13221675 6 18411139147218920610", "13380535 76 18410854378155651526", "14144814 61 18409731733696440642", "14325111 11 18338517422264597732", "14576447 43 18129082593445614295", "14614273 12 17970905566589014677", "15196674 1 18338798914399857696", "15209294 21 17846511291882894409", "15219456 202 18128822954034643606", "15309172 13 18343588438564073563", "15442244 35 18121778335928310754", "15536298 74 18270962341438272062", "16945 1 18410575119043942280", "17844478 74 18261120664112664225", "193761 8 17834113048401888723", "200 152 18201428186620511493", "20201158 50 18408321098758740170", "20510252 161 18272090448547056480", "20645477 70 18339916009545213847", "21029758 11 18343293790759285209", "21029758 27 18187938312392226853", "21267235 1 18410865381555785358", "21501502 16 18266456508137607888", "2334 1 17689998255283695500", "23402539 116 18341040878432558303", "23402655 69 18341605984665400997", "23463225 33 18408605842437483268", "23493267 7 17458615710217482273", "23559900 14 17983008956676486894", "2748010 2 18266740173278705252", "3286 77 16773224210335080403", "353137 74 18334571317691844051", "5104073 3 18338233748517697176", "528886 8 18411977001039078394", "57096353 35 18409450293211285580", "69090 78 18272928345116329222", "7364860 26 18268993266363440760", "8809292 202 18187651369964333642", "9709674 26 18412548682661246374" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30528, 10, -2 }, { 67, 10, -1 }, { 2, 10, 0 }, { 81, 10, -2 }, { 201, 10, -2 }, { 46, 10, -2 }, { -1, 10, -2 }, { -85, 10, -2 }, { -2, 10, -2 }, { -39, 10, -2 }, { -1, 10, -2 }, { -78, 10, -2 }, { -16, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 659122, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1688, 10, -1 } } } } }, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "19", "1 -0.19", "10 0.62", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.19", "2 -0.53", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "3 -0.57", "4 -0.55", "5 0.14", "6 -0.12", "7 0.05", "8 0.03", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 2 donor", "1 3 acceptor", "1 4 donor", "3 5 11 12 hydrophobe", "6 4 6 7 8 9 10 rings", "6 8 9 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 15 } } }