PC-Compounds ::= { { id { id cid 70702461 }, 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 }, element { br, s, s, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 11, 8, 10, 7, 12, 13, 14, 13, 9, 17, 18, 8, 9, 11, 10, 13, 12, 16, 15, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { -44223, 10, -4 }, { -6847, 10, -4 }, { -25049, 10, -4 }, { 28339, 10, -4 }, { 22619, 10, -4 }, { 8977, 10, -4 }, { -13084, 10, -4 }, { -18812, 10, -4 }, { 1188, 10, -4 }, { 5659, 10, -4 }, { -33084, 10, -4 }, { -37555, 10, -4 }, { 19165, 10, -4 }, { 42229, 10, -4 }, { 50479, 10, -4 }, { -47824, 10, -4 }, { 5097, 10, -4 }, { 19123, 10, -4 }, { 44486, 10, -4 }, { 4449, 10, -3 }, { 48162, 10, -4 }, { 48157, 10, -4 }, { 61173, 10, -4 } }, y { { 18355, 10, -4 }, { 16305, 10, -4 }, { -21555, 10, -4 }, { -941, 10, -4 }, { 21356, 10, -4 }, { -19458, 10, -4 }, { -8842, 10, -4 }, { 3592, 10, -4 }, { -8409, 10, -4 }, { 4598, 10, -4 }, { 316, 10, -3 }, { -9849, 10, -4 }, { 9327, 10, -4 }, { 2526, 10, -4 }, { -10166, 10, -4 }, { -1324, 10, -3 }, { -28846, 10, -4 }, { -19077, 10, -4 }, { 8442, 10, -4 }, { 8438, 10, -4 }, { -16268, 10, -4 }, { -16264, 10, -4 }, { -7883, 10, -4 } }, z { { -8, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { 9, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { 7, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { -1, 10, -3 }, { -5, 10, -4 }, { 8, 10, -4 }, { 12, 10, -4 }, { -8943, 10, -4 }, { 8935, 10, -4 }, { 8783, 10, -4 }, { -8804, 10, -4 }, { -12, 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 "0436D57D00000001" }, { 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 { 177204, 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 { 3058, 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 { "10062212 137 18409722976068505723", "10608611 8 18339922714131333937", "10967382 1 18266458698692235109", "11132069 177 18411412938314464168", "11401426 45 18343578525526086932", "12032990 46 18337393854187373795", "12119455 92 17275100609143848828", "12403259 226 18269269248108206209", "12500047 106 18410851041123895861", "12932764 1 17241028985798385489", "13140716 1 18339084886065266601", "13214271 11 18342173371441254367", "13288520 33 18412266138263714910", "13380535 76 18412825755364777463", "13675066 3 18130784594452961906", "13690532 89 18410011039994196034", "14325111 11 18338799038743114081", "14897335 6 18411980226791359797", "15099037 51 18411418380059237612", "15196674 1 18410855481893291520", "15442244 35 18337954592301358804", "15536298 74 18341611585550746008", "16945 1 18410575059183470945", "17804303 29 18410858767543253532", "17834072 8 18342177730764527068", "18186145 218 17822001055711550908", "19422 9 18261958568997649676", "200 152 17918268762243396277", "20645477 56 18335422331787844165", "21267235 1 18410019861794082291", "221490 88 18191593162289286050", "23402539 116 18201149988429761997", "23463225 33 18408603699169635822", "23493267 7 18113334206885757497", "23559900 14 18343862230392846568", "2748010 2 18267019651285592173", "3004659 81 18260835852843514318", "335352 9 18338516339600504221", "4214541 1 18410855464486633985", "5104073 3 18410574015496012392", "53655031 270 18410856525385637328", "559249 180 18336823100463271338", "633830 44 17386006204017776952", "6430166 295 18410292493153373717", "7364860 26 18197499528131840383", "77779 3 18337111267067295548", "8809292 202 18261395606323155803", "9709674 26 18265617774139746722", "9981440 41 17326332632946099808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30561, 10, -2 }, { 87, 10, -1 }, { 223, 10, -2 }, { 62, 10, -2 }, { 599, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { -55, 10, -2 }, { 0, 10, 0 }, { -123, 10, -2 }, { 0, 10, 0 }, { -1, 10, -1 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 613543, 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 { 1838, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 7, 12, 9, 5, 3, 4, 10, 11, 6, 8, 2 } } } } }, 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 { "17", "1 -0.06", "10 -0.05", "11 0.04", "12 -0.11", "13 0.81", "14 0.28", "16 0.15", "17 0.4", "18 0.4", "2 -0.11", "3 -0.11", "4 -0.43", "5 -0.57", "6 -0.88", "7 0.08", "8 0.08", "9 0.07" } }, { 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 { 3, 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 1 hydrophobe", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 2 7 8 9 10 rings", "5 3 7 8 11 12 rings" } } }, count { heavy-atom 15, 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 } } }