PC-Compounds ::= { { id { id cid 70693296 }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, element { p, p, o, o, o, o, o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 3, 4, 7, 14, 5, 6, 8, 14, 31, 32, 33, 34, 19, 24, 27, 14, 15, 29, 15, 20, 19, 21, 37, 28, 16, 17, 30, 18, 19, 20, 35, 36, 22, 23, 25, 38, 26, 39, 25, 26, 40, 41, 42, 43, 44 }, order { single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -30062, 10, -4 }, { -40817, 10, -4 }, { -30638, 10, -4 }, { -44736, 10, -4 }, { -55556, 10, -4 }, { -36076, 10, -4 }, { -18769, 10, -4 }, { -40555, 10, -4 }, { 20726, 10, -4 }, { 68682, 10, -4 }, { -32615, 10, -4 }, { -28521, 10, -4 }, { 17297, 10, -4 }, { -31113, 10, -4 }, { -23684, 10, -4 }, { -10195, 10, -4 }, { -1084, 10, -4 }, { -5675, 10, -4 }, { 1319, 10, -3 }, { -19365, 10, -4 }, { 3037, 10, -3 }, { 41151, 10, -4 }, { 32464, 10, -4 }, { 56117, 10, -4 }, { 54025, 10, -4 }, { 45337, 10, -4 }, { 70104, 10, -4 }, { -21115, 10, -4 }, { -42279, 10, -4 }, { -6881, 10, -4 }, { -30091, 10, -4 }, { -46702, 10, -4 }, { -62974, 10, -4 }, { -40017, 10, -4 }, { 1086, 10, -4 }, { -23458, 10, -4 }, { 10303, 10, -4 }, { 40336, 10, -4 }, { 24143, 10, -4 }, { 62394, 10, -4 }, { 46251, 10, -4 }, { 80736, 10, -4 }, { 64737, 10, -4 }, { 67231, 10, -4 } }, y { { 12011, 10, -4 }, { 17984, 10, -4 }, { 2809, 10, -3 }, { 7394, 10, -4 }, { 18265, 10, -4 }, { 33402, 10, -4 }, { 5287, 10, -4 }, { 12356, 10, -4 }, { -29269, 10, -4 }, { 14489, 10, -4 }, { -4847, 10, -4 }, { -27408, 10, -4 }, { -6835, 10, -4 }, { 9438, 10, -4 }, { -15165, 10, -4 }, { -12227, 10, -4 }, { -22518, 10, -4 }, { -35251, 10, -4 }, { -19982, 10, -4 }, { -37158, 10, -4 }, { -1405, 10, -4 }, { -9527, 10, -4 }, { 12058, 10, -4 }, { 9278, 10, -4 }, { -4186, 10, -4 }, { 174, 10, -2 }, { 28327, 10, -4 }, { 12433, 10, -4 }, { -8007, 10, -4 }, { -2393, 10, -4 }, { 31941, 10, -4 }, { 7547, 10, -4 }, { 22228, 10, -4 }, { 40068, 10, -4 }, { -43549, 10, -4 }, { -46898, 10, -4 }, { -136, 10, -4 }, { -20021, 10, -4 }, { 1849, 10, -3 }, { -10551, 10, -4 }, { 27929, 10, -4 }, { 30777, 10, -4 }, { 34666, 10, -4 }, { 30394, 10, -4 } }, z { { -16013, 10, -4 }, { 14155, 10, -4 }, { -17688, 10, -4 }, { -21061, 10, -4 }, { 7464, 10, -4 }, { 12927, 10, -4 }, { -23206, 10, -4 }, { 28039, 10, -4 }, { 5439, 10, -4 }, { 1593, 10, -4 }, { 4006, 10, -4 }, { -1191, 10, -4 }, { -525, 10, -4 }, { 1714, 10, -4 }, { 1888, 10, -4 }, { 3078, 10, -4 }, { 974, 10, -4 }, { -2211, 10, -4 }, { 2098, 10, -4 }, { -3166, 10, -4 }, { 13, 10, -4 }, { 3532, 10, -4 }, { -2976, 10, -4 }, { 1077, 10, -4 }, { 4064, 10, -4 }, { -2443, 10, -4 }, { -1581, 10, -4 }, { 5032, 10, -4 }, { 377, 10, -3 }, { 6155, 10, -4 }, { -26693, 10, -4 }, { -30669, 10, -4 }, { 12513, 10, -4 }, { 18948, 10, -4 }, { -3979, 10, -4 }, { -5637, 10, -4 }, { -3608, 10, -4 }, { 5977, 10, -4 }, { -573, 10, -3 }, { 6811, 10, -4 }, { -4883, 10, -4 }, { -664, 10, -4 }, { 5559, 10, -4 }, { -11946, 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 "0436B1B000000006" }, { 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 { 282335, 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 { 76202, 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 { "10411042 1 17548417458864981571", "11135609 187 18337378363126911509", "12107183 9 18337667496062102714", "12390115 104 18410582811821226846", "14142880 1 18335987553605067023", "14251764 75 18199200498537370921", "14765038 42 18270697410417623424", "14790565 3 18197788691184238368", "15021287 119 17095516345147380156", "15119646 57 17132124549669565945", "15342168 16 18269278950676444875", "15513586 35 17317910275019046452", "18927931 339 8934731019228073032", "19309040 13 17489042460721862373", "20691028 202 18342459231575157296", "21033648 144 18334854983239402807", "21033648 29 17241047579170590327", "21236236 1 18263920102537859438", "21756936 100 18131070432847419897", "22956985 138 16310786361660716363", "23559900 14 18201439135046933122", "283562 15 18265048209974386067", "350125 39 18337952418974158027", "469060 322 17240481455141768319", "50009960 94 17029136732451054691", "5104073 3 18260822744397475754", "5252454 2 18410287008537931994", "59755656 520 18341057345785498758", "6327066 14 18410291389599934325", "633830 44 17986676961219772879", "636775 72 17908141329110125304", "7288768 16 18261683596923374035", "7808743 9 18413109476419428330" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50145, 10, -2 }, { 1451, 10, -2 }, { 433, 10, -2 }, { 153, 10, -2 }, { 2155, 10, -2 }, { 197, 10, -2 }, { 15, 10, -2 }, { -1424, 10, -2 }, { -16, 10, -1 }, { -272, 10, -2 }, { -16, 10, -2 }, { -312, 10, -2 }, { -13, 10, -1 }, { -112, 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 { 1026037, 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 { 2907, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 6, 1, 23, 21, 24, 27, 7, 4, 9, 28, 3, 31, 32, 22, 17, 11, 25, 10, 18, 35, 29, 20, 19, 30, 15, 16, 8, 33, 26, 34, 13, 5, 14, 2, 12 } } } } }, 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 { "40", "1 1.24", "10 -0.36", "11 -0.87", "12 -0.62", "13 -0.55", "14 0.37", "15 0.41", "16 -0.15", "17 0.09", "18 -0.15", "19 0.54", "2 1.24", "20 0.16", "21 0.12", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.28", "29 0.4", "3 -0.77", "30 0.15", "31 0.5", "32 0.5", "33 0.5", "34 0.5", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.77", "40 0.15", "41 0.15", "5 -0.77", "6 -0.77", "7 -0.7", "8 -0.7", "9 -0.57" } }, { 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 { 8, 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 { "15", "1 10 acceptor", "1 11 donor", "1 13 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 11 12 15 cation", "4 1 3 4 7 anion", "4 2 5 6 8 anion", "6 12 15 16 17 18 20 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 27, 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 4 } } }