PC-Compounds ::= { { id { id cid 67357362 }, 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 }, element { cl, n, n, c, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 5, 7, 8, 13, 5, 6, 9, 19, 20, 21, 7, 13, 22, 23, 24, 10, 11, 12, 14, 15, 25, 26, 27, 28, 29, 30, 31, 32, 33, 16, 34, 17, 35, 18, 36, 18, 37 }, order { single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 9, bottom 6, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 13, bottom 7, below 22, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -57683, 10, -4 }, { 23277, 10, -4 }, { -431, 10, -4 }, { 1219, 10, -4 }, { 11083, 10, -4 }, { 6865, 10, -4 }, { 21893, 10, -4 }, { 35465, 10, -4 }, { -13593, 10, -4 }, { 47469, 10, -4 }, { 35946, 10, -4 }, { 35472, 10, -4 }, { 278, 10, -3 }, { -2249, 10, -3 }, { -1833, 10, -3 }, { -36122, 10, -4 }, { -31962, 10, -4 }, { -40858, 10, -4 }, { 2757, 10, -4 }, { 715, 10, -3 }, { 12117, 10, -4 }, { 4076, 10, -4 }, { 2487, 10, -3 }, { 27526, 10, -4 }, { 56845, 10, -4 }, { 47156, 10, -4 }, { 48181, 10, -4 }, { 45673, 10, -4 }, { 34708, 10, -4 }, { 28408, 10, -4 }, { 43684, 10, -4 }, { 37452, 10, -4 }, { 26438, 10, -4 }, { -19213, 10, -4 }, { -11638, 10, -4 }, { -4295, 10, -3 }, { -35517, 10, -4 } }, y { { -7193, 10, -4 }, { 377, 10, -4 }, { 28794, 10, -4 }, { -645, 10, -4 }, { -7822, 10, -4 }, { 13668, 10, -4 }, { 1095, 10, -3 }, { -7383, 10, -4 }, { -2293, 10, -4 }, { 2054, 10, -4 }, { -18034, 10, -4 }, { -14064, 10, -4 }, { 22138, 10, -4 }, { 7903, 10, -4 }, { -14003, 10, -4 }, { 6391, 10, -4 }, { -15516, 10, -4 }, { -5319, 10, -4 }, { -5026, 10, -4 }, { -8047, 10, -4 }, { -18247, 10, -4 }, { 1861, 10, -3 }, { 8106, 10, -4 }, { 19924, 10, -4 }, { -3637, 10, -4 }, { 7687, 10, -4 }, { 9242, 10, -4 }, { -23108, 10, -4 }, { -13571, 10, -4 }, { -25888, 10, -4 }, { -21348, 10, -4 }, { -7119, 10, -4 }, { -19702, 10, -4 }, { 17015, 10, -4 }, { -22147, 10, -4 }, { 14387, 10, -4 }, { -24708, 10, -4 } }, z { { 4135, 10, -4 }, { 2923, 10, -4 }, { 12874, 10, -4 }, { -6783, 10, -4 }, { 2666, 10, -4 }, { -7452, 10, -4 }, { -7135, 10, -4 }, { 1328, 10, -4 }, { -4027, 10, -4 }, { 2614, 10, -4 }, { 12335, 10, -4 }, { -12473, 10, -4 }, { 3929, 10, -4 }, { -7412, 10, -4 }, { 189, 10, -3 }, { -4878, 10, -4 }, { 4425, 10, -4 }, { 1041, 10, -4 }, { -16781, 10, -4 }, { 12907, 10, -4 }, { -481, 10, -4 }, { -16833, 10, -4 }, { -17262, 10, -4 }, { -433, 10, -3 }, { 258, 10, -3 }, { 12018, 10, -4 }, { -5623, 10, -4 }, { 12323, 10, -4 }, { 22277, 10, -4 }, { 11197, 10, -4 }, { -12924, 10, -4 }, { -20699, 10, -4 }, { -1493, 10, -3 }, { -12315, 10, -4 }, { 4503, 10, -4 }, { -7633, 10, -4 }, { 9011, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0403CAB200000002" }, { 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 { 532086, 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 { 25372, 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 { "10130415 120 18411700988949460277", "10465860 250 18411974754391250953", "10618630 7 18340769256506495894", "11543360 7 15936702522386198654", "12032990 46 18411421682873173118", "12251169 10 18409730694530743255", "12403259 226 18337101372058874637", "124424 183 18410570695702426789", "12507560 14 18202004343598465335", "12553582 1 18342447141209992110", "12633257 1 18200047234734641339", "12788726 201 18341898429189136744", "13052359 8 17977663109092754321", "13134695 92 18201714098114420045", "13533116 47 15913055265852528687", "13675066 3 18342734113480805037", "14115302 16 18040725796061020175", "14178342 30 17979061688341656562", "14252887 29 18272375261077274726", "14787075 74 18264205992851544416", "14866123 147 17332531168117165907", "15196674 1 18187642462207234727", "15238133 3 18271542922311987097", "15375462 189 18260822704983127170", "15848700 24 18343018878518496238", "15885798 251 18411704261804204137", "16945 1 18041830719083890500", "17804303 29 18334016107807592847", "1813 80 18114192899433483332", "18522853 276 18412545422701576977", "200 152 18408319982024954259", "20510252 161 18270960129224283072", "20602899 9 13334740098395476456", "20645477 70 18408606993214717694", "21033648 29 16916776354174223123", "21041028 32 18272654554163490153", "21069387 34 14852157361826643616", "21250096 35 18411698789852429787", "21267235 1 18333739004569876418", "21296965 67 18413107251489348336", "2297311 6 18270691882952403782", "23175994 123 18272092690762467221", "23402539 116 17989480806417933469", "23557571 272 18341336600443537198", "23559900 14 18042120020113305061", "23622692 118 17914322739740063743", "3004659 81 17677047941587616266", "314173 41 18335989735031442750", "3286 77 18340768243216090805", "345986 75 18337945680360050731", "34934 24 18270397321273554526", "465052 167 18261682549236566479", "5104073 3 18334288721670887872", "7364860 26 18196934585334504260", "81228 2 18127421046613218832" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36234, 10, -2 }, { 957, 10, -2 }, { 214, 10, -2 }, { 104, 10, -2 }, { 489, 10, -2 }, { 102, 10, -2 }, { -3, 10, -2 }, { -443, 10, -2 }, { -88, 10, -2 }, { -53, 10, -2 }, { -67, 10, -2 }, { -53, 10, -2 }, { 8, 10, -2 }, { 14, 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 { 750218, 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 { 2092, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 4, 3, 1 } } } } }, 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 { "19", "1 -0.18", "13 0.36", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "2 -0.81", "3 -0.56", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.14", "5 0.27", "6 0.2", "7 0.27", "8 0.27", "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 { 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 { "5", "1 2 cation", "1 3 acceptor", "4 8 10 11 12 hydrophobe", "5 2 4 5 6 7 rings", "6 9 14 15 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }