PC-Compounds ::= { { id { id cid 46907724 }, 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 { br, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 11, 13, 9, 10, 11, 6, 29, 30, 11, 12, 7, 8, 20, 9, 21, 22, 10, 23, 24, 25, 26, 27, 28, 13, 14, 31, 15, 16, 17, 32, 18, 33, 19, 34, 19, 35 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 64533, 10, -4 }, { -10137, 10, -4 }, { -2554, 10, -3 }, { -50137, 10, -4 }, { -2125, 10, -4 }, { -45682, 10, -4 }, { -43061, 10, -4 }, { -33116, 10, -4 }, { -37518, 10, -4 }, { -27769, 10, -4 }, { -12707, 10, -4 }, { 8889, 10, -4 }, { 6523, 10, -4 }, { 21946, 10, -4 }, { 33279, 10, -4 }, { 23309, 10, -4 }, { 45973, 10, -4 }, { 36004, 10, -4 }, { 47335, 10, -4 }, { -53719, 10, -4 }, { -52331, 10, -4 }, { -35882, 10, -4 }, { -25292, 10, -4 }, { -35362, 10, -4 }, { -35982, 10, -4 }, { -45049, 10, -4 }, { -35079, 10, -4 }, { -1863, 10, -3 }, { -58774, 10, -4 }, { -52336, 10, -4 }, { 13321, 10, -4 }, { 3262, 10, -3 }, { 14629, 10, -4 }, { 54703, 10, -4 }, { 36894, 10, -4 } }, y { { -16163, 10, -4 }, { 25604, 10, -4 }, { 652, 10, -3 }, { -22513, 10, -4 }, { 2444, 10, -4 }, { -12145, 10, -4 }, { 949, 10, -4 }, { -16684, 10, -4 }, { 11642, 10, -4 }, { -5509, 10, -4 }, { 10145, 10, -4 }, { 9172, 10, -4 }, { 2185, 10, -3 }, { 3228, 10, -4 }, { 11286, 10, -4 }, { -1061, 10, -3 }, { 5507, 10, -4 }, { -1639, 10, -3 }, { -8332, 10, -4 }, { -10416, 10, -4 }, { 4587, 10, -4 }, { -792, 10, -4 }, { -19602, 10, -4 }, { -25519, 10, -4 }, { 20906, 10, -4 }, { 14028, 10, -4 }, { -3249, 10, -4 }, { -8794, 10, -4 }, { -19574, 10, -4 }, { -31023, 10, -4 }, { 28993, 10, -4 }, { 22084, 10, -4 }, { -17094, 10, -4 }, { 1192, 10, -3 }, { -27188, 10, -4 } }, z { { 604, 10, -4 }, { 3935, 10, -4 }, { -7014, 10, -4 }, { 10821, 10, -4 }, { -429, 10, -3 }, { 1529, 10, -4 }, { 9137, 10, -4 }, { -6081, 10, -4 }, { -301, 10, -4 }, { -15116, 10, -4 }, { -3056, 10, -4 }, { 63, 10, -3 }, { 5514, 10, -4 }, { 615, 10, -4 }, { -488, 10, -4 }, { 1721, 10, -4 }, { -49, 10, -3 }, { 1718, 10, -4 }, { 612, 10, -4 }, { -5744, 10, -4 }, { 13731, 10, -4 }, { 17263, 10, -4 }, { 1054, 10, -4 }, { -12176, 10, -4 }, { 5298, 10, -4 }, { -7923, 10, -4 }, { -22976, 10, -4 }, { -20199, 10, -4 }, { 15363, 10, -4 }, { 5664, 10, -4 }, { 9948, 10, -4 }, { -1544, 10, -4 }, { 2644, 10, -4 }, { -1398, 10, -4 }, { 2597, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "02CBC14C00000002" }, { 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 { 377391, 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 { 35522, 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 { "10616163 171 18342173311127349206", "11045515 52 17968095291978039804", "12166972 35 17749114383542491300", "12236239 1 18334580105875628148", "12553582 1 18271232893764406054", "12596602 18 16988842825672421675", "12633257 1 16056875853436079979", "12760667 363 18343577417598520215", "13103583 49 18130525105799117715", "13167823 11 18409728452399357678", "13288520 33 18409449172124581037", "13402501 40 18187651357428000795", "13533116 47 17983572194397822903", "13544653 18 18409727378436202181", "13740256 8 18409168818049886696", "14123255 352 9511464428618718202", "14252887 29 17703516540673573412", "14350574 20 18260269633876278310", "15196674 1 18410854365133099422", "15209289 33 18335702784303817203", "15352361 1 18410012165096409555", "15375462 189 18271523186351374605", "15527383 91 18130790087811345489", "15537594 2 18271529813507018342", "17349148 13 17822292358222184112", "17492 89 18267302032880795022", "17780758 139 17989488498271779171", "17844677 252 18409172099474096284", "1813 80 18261968395993905205", "18927931 339 18201155464555087276", "193927 3 18341899567397564126", "200 152 18408603635114495528", "20261772 1 17988921201706277478", "20281389 69 9655282745077947294", "20281475 54 18412822520832559901", "20291156 8 18412541020186187653", "21054139 6 17894349956724352330", "21150785 3 17895486860769690158", "21267235 1 18412550877726780862", "21403212 168 18200041630139956481", "21713013 43 17749381581488740639", "221490 88 18410291419759754832", "22950370 63 18411986883384227980", "231179 274 10807945872219125685", "23402539 116 18335416833976250716", "235170 7 16660352680192050006", "23522609 53 18121251768933562908", "23557571 272 17773596023347219348", "23559900 14 18411125936063522792", "26918003 58 18410007698019211252", "3004659 81 18187079546877113958", "312423 11 18340498794047874452", "314194 84 18342454897646550471", "3268164 11 15502650482026689855", "329604 57 18333735744995445998", "351380 3 18410572873177265462", "3737641 26 18200320901013038406", "4214541 1 18410572842764425773", "465052 167 18271249416524959247", "4921388 177 16588032324787269969", "5104073 3 18200587004728487136", "5486654 36 18409455799644130635", "559249 180 18340200800642338917", "7495541 125 17917703609504677760", "7970288 3 18340482360991803807", "83771 10 18411698807164278069", "8863177 126 18263650734747330931" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38586, 10, -2 }, { 1295, 10, -2 }, { 243, 10, -2 }, { 91, 10, -2 }, { 791, 10, -2 }, { 36, 10, -2 }, { -8, 10, -2 }, { -884, 10, -2 }, { 151, 10, -2 }, { -101, 10, -2 }, { 42, 10, -2 }, { -88, 10, -2 }, { -19, 10, -2 }, { 18, 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 { 798273, 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 { 2259, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 13, 19, 15, 12, 8, 14, 16, 7, 23, 17, 6, 10, 4, 20, 22, 1, 24, 21, 9, 18, 5, 11, 3 } } } } }, 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 { "24", "1 -0.11", "10 0.37", "11 0.46", "12 0.17", "13 -0.11", "14 0.05", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.11", "2 -0.08", "29 0.36", "3 -0.82", "30 0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.99", "5 -0.57", "6 0.27", "9 0.37" } }, { 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 { 32, 10, -1 } }, { 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 { "7", "1 1 hydrophobe", "1 4 cation", "1 4 donor", "3 3 5 11 cation", "5 2 5 11 12 13 rings", "6 14 15 16 17 18 19 rings", "6 3 6 7 8 9 10 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 1 } } }