PC-Compounds ::= { { id { id cid 23274457 }, 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 }, element { cl, cl, cl, cl, cl, cl, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16 }, aid2 { 10, 11, 12, 14, 15, 16, 8, 10, 11, 17, 13, 14, 15, 10, 12, 13, 18, 19, 12, 20, 21, 16, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 11, below 17, parity any, type tetrahedral }, tetrahedral { center 9, above 10, top 12, bottom 13, below 18, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 7, bottom 9, below 19, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 12, below 20, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 9, bottom 11, below 21, parity any, type tetrahedral }, planar { left 13, ltop 8, lbottom 9, right 16, rtop 6, rbottom 26, parity same, type planar } }, 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 }, conformers { { x { { 2614, 10, -3 }, { 29531, 10, -4 }, { 1445, 10, -3 }, { -12925, 10, -4 }, { -1785, 10, -3 }, { -312, 10, -2 }, { 5289, 10, -4 }, { -9193, 10, -4 }, { 8594, 10, -4 }, { 9956, 10, -4 }, { 14622, 10, -4 }, { 1763, 10, -3 }, { -6139, 10, -4 }, { -1493, 10, -3 }, { -19187, 10, -4 }, { -14789, 10, -4 }, { 599, 10, -3 }, { 11088, 10, -4 }, { 3265, 10, -4 }, { 10101, 10, -4 }, { 28142, 10, -4 }, { -25652, 10, -4 }, { -10164, 10, -4 }, { -17438, 10, -4 }, { -29583, 10, -4 }, { -12154, 10, -4 } }, y { { -5803, 10, -4 }, { -1311, 10, -3 }, { 23225, 10, -4 }, { -2068, 10, -3 }, { -27503, 10, -4 }, { 20067, 10, -4 }, { -9177, 10, -4 }, { -3126, 10, -4 }, { 12034, 10, -4 }, { -1835, 10, -4 }, { -3499, 10, -4 }, { 10792, 10, -4 }, { 11284, 10, -4 }, { -4186, 10, -4 }, { -9954, 10, -4 }, { 21471, 10, -4 }, { -20039, 10, -4 }, { 20417, 10, -4 }, { -3256, 10, -4 }, { -3565, 10, -4 }, { 12017, 10, -4 }, { -2114, 10, -4 }, { 2656, 10, -4 }, { -7458, 10, -4 }, { -7328, 10, -4 }, { 31456, 10, -4 } }, z { { -20805, 10, -4 }, { 11221, 10, -4 }, { 16419, 10, -4 }, { 19935, 10, -4 }, { -8369, 10, -4 }, { -559, 10, -4 }, { -1975, 10, -4 }, { -349, 10, -4 }, { -8398, 10, -4 }, { -14814, 10, -4 }, { 9179, 10, -4 }, { 4121, 10, -4 }, { -4454, 10, -4 }, { 13873, 10, -4 }, { -9917, 10, -4 }, { -5111, 10, -4 }, { -2701, 10, -4 }, { -1495, 10, -3 }, { -23348, 10, -4 }, { 19089, 10, -4 }, { 13, 10, -2 }, { 14297, 10, -4 }, { 20955, 10, -4 }, { -20422, 10, -4 }, { -7761, 10, -4 }, { -8325, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "016323D900000001" }, { 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 { 725166, 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 { 5074, 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 { "10863032 1 18126256822428078072", "12326174 3 17544768183923727471", "12423570 1 9141511841705319796", "12716301 132 18269847436130814110", "13024252 1 17609477351343825098", "13538477 17 17531827786863600493", "14761567 1 17532375468060812415", "14817 1 10570869591976927143", "15906896 17 18188221926737274539", "16945 1 18125127525228347972", "18721546 61 18336278889678691127", "18981168 100 16773247304300670584", "19010151 120 17476063000838972915", "19930381 70 16471474969380211750", "20082192 1 17774731951390437202", "20511035 2 18260835868978586041", "20645476 183 17387438768726142542", "21501502 16 18340187670447526880", "22344851 262 16556463073605365484", "23419403 2 16773793684265177550", "23493267 7 17755338640940832158", "23526113 38 17698464142624932916", "2748010 2 18267869573831736213", "3250762 1 18130224955645376580", "430814 3 16879378656266892309", "44249140 249 17630611338760226637", "53812653 217 18335999622156973615", "54040823 5 17621009381404630823", "54276843 12 16227457244275985496", "68250623 7 18196626644779637768", "81228 2 18263081175244961381" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34049, 10, -2 }, { 376, 10, -2 }, { 282, 10, -2 }, { 193, 10, -2 }, { 26, 10, -2 }, { 6, 10, -2 }, { 18, 10, -2 }, { 3, 10, -2 }, { -14, 10, -2 }, { -153, 10, -2 }, { 49, 10, -2 }, { 76, 10, -2 }, { -56, 10, -2 }, { 45, 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 { 663296, 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 "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 9, 16, 5, 3, 12, 15, 10, 8, 4, 11, 14, 2, 7, 6 } } } } }, 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 { "16", "1 -0.29", "10 0.29", "11 0.29", "12 0.29", "13 -0.28", "14 0.29", "15 0.29", "16 -0.01", "2 -0.29", "26 0.15", "3 -0.29", "4 -0.29", "5 -0.29", "6 -0.14", "8 0.14", "9 0.14" } }, { 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 { 28, 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 { "1", "7 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 16, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }