PC-Compounds ::= { { id { id cid 54684044 }, 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 }, element { o, o, o, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 35, 13, 14, 7, 13, 26, 11, 14, 27, 7, 8, 20, 21, 22, 23, 15, 24, 25, 12, 13, 14, 11, 12, 16, 17, 28, 29, 30, 18, 31, 19, 32, 19, 33, 34 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 532, 10, -3 }, { -18566, 10, -4 }, { -4683, 10, -4 }, { -21679, 10, -4 }, { 16109, 10, -4 }, { -45457, 10, -4 }, { -35335, 10, -4 }, { -44256, 10, -4 }, { -869, 10, -4 }, { 21605, 10, -4 }, { 25359, 10, -4 }, { 7914, 10, -4 }, { -14577, 10, -4 }, { 3238, 10, -4 }, { -54851, 10, -4 }, { 31089, 10, -4 }, { 38206, 10, -4 }, { 4394, 10, -3 }, { 47494, 10, -4 }, { -44125, 10, -4 }, { -5555, 10, -3 }, { -36601, 10, -4 }, { -36897, 10, -4 }, { -34364, 10, -4 }, { -45322, 10, -4 }, { -17342, 10, -4 }, { 19098, 10, -4 }, { -53872, 10, -4 }, { -53822, 10, -4 }, { -64917, 10, -4 }, { 28687, 10, -4 }, { 41055, 10, -4 }, { 51173, 10, -4 }, { 57484, 10, -4 }, { -3781, 10, -4 } }, y { { 22139, 10, -4 }, { -2033, 10, -4 }, { -24669, 10, -4 }, { 9207, 10, -4 }, { -18069, 10, -4 }, { 3239, 10, -4 }, { 13455, 10, -4 }, { 751, 10, -4 }, { -1222, 10, -4 }, { 5431, 10, -4 }, { -7984, 10, -4 }, { 8623, 10, -4 }, { 1847, 10, -4 }, { -15609, 10, -4 }, { -9009, 10, -4 }, { 15302, 10, -4 }, { -11553, 10, -4 }, { 11783, 10, -4 }, { -1629, 10, -4 }, { -6242, 10, -4 }, { 6848, 10, -4 }, { 23022, 10, -4 }, { 15174, 10, -4 }, { -3293, 10, -4 }, { 10215, 10, -4 }, { 11707, 10, -4 }, { -27729, 10, -4 }, { -18688, 10, -4 }, { -10649, 10, -4 }, { -5149, 10, -4 }, { 25876, 10, -4 }, { -21998, 10, -4 }, { 19538, 10, -4 }, { -4339, 10, -4 }, { 23382, 10, -4 } }, z { { -4663, 10, -4 }, { -22056, 10, -4 }, { -7828, 10, -4 }, { -1866, 10, -4 }, { -1029, 10, -4 }, { 1099, 10, -4 }, { -3977, 10, -4 }, { 16151, 10, -4 }, { -6633, 10, -4 }, { 717, 10, -4 }, { 198, 10, -3 }, { -3778, 10, -4 }, { -11133, 10, -4 }, { -5253, 10, -4 }, { 21027, 10, -4 }, { 3802, 10, -4 }, { 6198, 10, -4 }, { 8024, 10, -4 }, { 922, 10, -3 }, { -4258, 10, -4 }, { -1215, 10, -4 }, { 1199, 10, -4 }, { -14683, 10, -4 }, { 18571, 10, -4 }, { 2158, 10, -3 }, { 6978, 10, -4 }, { -26, 10, -4 }, { 16006, 10, -4 }, { 31799, 10, -4 }, { 19126, 10, -4 }, { 299, 10, -3 }, { 7156, 10, -4 }, { 10377, 10, -4 }, { 12501, 10, -4 }, { -7829, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342698C00000001" }, { 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 { 397226, 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 { 40622, 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 { "10493431 412 18341043125117341160", "11045977 3 18186520973389905011", "11046707 91 15864073174260434177", "11796584 16 16443896155305705699", "12236239 1 17632000997362665581", "12390115 104 17983013655212622320", "12633257 1 18188789326397900601", "12788726 201 16913388947553404039", "12892183 10 18261391122324518625", "12916748 109 15051730902531487901", "13140716 1 18338218471466815114", "13464514 151 12607414264907129605", "13583140 156 16879042231721247956", "13675066 3 18336540534448738604", "14252887 29 18338802217071634698", "14341114 328 17632308878051493803", "15209294 21 17846775221865303297", "15210252 30 12751241384900011267", "15295992 7 17703220849059720770", "16945 1 18265873814731320886", "17959699 21 12463570685830405106", "18186145 218 18271791416213278292", "18769570 83 14620510099659769538", "18785283 64 17896326998347112164", "20261772 1 18411418431567034115", "20739085 24 18339092483983894620", "21637258 2 15357967959147072312", "23184049 59 18410285896284008828", "23557571 272 17096642111203101757", "23559900 14 17169548498000316258", "26918003 58 18186239511804732113", "2748010 2 17620170067817442078", "4028521 119 12607409871277054595", "465052 167 17967541185092339259", "5104073 3 18196913665392565330", "57100710 210 15791724183554876223", "602551 16 16515687736191094761", "7495541 125 17313106358588115964", "7808743 9 14907908133230585707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36344, 10, -2 }, { 1029, 10, -2 }, { 189, 10, -2 }, { 146, 10, -2 }, { 67, 10, -1 }, { 31, 10, -2 }, { 1, 10, -1 }, { -15, 10, -2 }, { 701, 10, -2 }, { -63, 10, -2 }, { -22, 10, -2 }, { 184, 10, -2 }, { 29, 10, -2 }, { 86, 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 { 768122, 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 { 2028, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 35, 11, 19, 54, 50, 47, 24, 28, 9, 2, 40, 49, 53, 6, 25, 51, 52, 13, 31, 5, 16, 12, 44, 20, 4, 15, 8, 42, 37, 57, 32, 27, 33, 26, 55, 30, 56, 10, 34, 46, 29, 38, 21, 36, 14, 7, 45, 43, 3, 41, 23, 22, 48, 18, 17 } } } } }, 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 { "23", "1 -0.53", "10 0.03", "11 0.12", "12 0.05", "13 0.62", "14 0.62", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "26 0.37", "27 0.37", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "4 -0.73", "5 -0.55", "7 0.3", "9 0.03" } }, { 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 { 5, 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 { "8", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 10 11 16 17 18 19 rings", "6 5 9 10 11 12 14 rings" } } }, count { heavy-atom 19, 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 36 } } }