PC-Compound ::= { id { id cid 4481853 }, 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, 45, 46, 47, 48 }, element { o, o, o, o, o, n, n, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26 }, aid2 { 10, 13, 13, 17, 22, 25, 23, 26, 7, 17, 40, 18, 9, 10, 14, 15, 11, 13, 16, 12, 17, 12, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 19, 41, 20, 21, 22, 42, 24, 43, 23, 24, 44, 26, 45, 46, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, 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, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 11, bottom 13, below 16, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 12, below 17, parity any, type tetrahedral }, planar { left 7, ltop -1, lbottom 6, right 18, rtop 19, rbottom 41, parity any, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 33473, 10, -4 }, { 53471, 10, -4 }, { 14569, 10, -4 }, { -52437, 10, -4 }, { -69626, 10, -4 }, { 7404, 10, -4 }, { -5678, 10, -4 }, { 42319, 10, -4 }, { 52602, 10, -4 }, { 30828, 10, -4 }, { 48958, 10, -4 }, { 33561, 10, -4 }, { 47239, 10, -4 }, { 42991, 10, -4 }, { 42843, 10, -4 }, { 67239, 10, -4 }, { 16893, 10, -4 }, { -13745, 10, -4 }, { -2825, 10, -3 }, { -33767, 10, -4 }, { -36562, 10, -4 }, { -47622, 10, -4 }, { -55952, 10, -4 }, { -50422, 10, -4 }, { -66206, 10, -4 }, { -74121, 10, -4 }, { 53232, 10, -4 }, { 52242, 10, -4 }, { 29179, 10, -4 }, { 29915, 10, -4 }, { 34898, 10, -4 }, { 42372, 10, -4 }, { 52425, 10, -4 }, { 34783, 10, -4 }, { 5229, 10, -3 }, { 41968, 10, -4 }, { 7044, 10, -3 }, { 73465, 10, -4 }, { 69403, 10, -4 }, { 9811, 10, -4 }, { -9996, 10, -4 }, { -27468, 10, -4 }, { -32382, 10, -4 }, { -56825, 10, -4 }, { -66865, 10, -4 }, { -69979, 10, -4 }, { -73119, 10, -4 }, { -84742, 10, -4 } }, y { { -8894, 10, -4 }, { -18011, 10, -4 }, { 17796, 10, -4 }, { 17747, 10, -4 }, { -5256, 10, -4 }, { -4217, 10, -4 }, { -835, 10, -4 }, { 10629, 10, -4 }, { -839, 10, -4 }, { 538, 10, -4 }, { -7837, 10, -4 }, { -6858, 10, -4 }, { -10389, 10, -4 }, { 21354, 10, -4 }, { 17934, 10, -4 }, { 2579, 10, -4 }, { 5787, 10, -4 }, { -10917, 10, -4 }, { -9264, 10, -4 }, { 3475, 10, -4 }, { -20438, 10, -4 }, { 5012, 10, -4 }, { -6148, 10, -4 }, { -18897, 10, -4 }, { 17805, 10, -4 }, { 8145, 10, -4 }, { -2723, 10, -4 }, { -18291, 10, -4 }, { -16902, 10, -4 }, { -1414, 10, -4 }, { 28656, 10, -4 }, { 17374, 10, -4 }, { 26898, 10, -4 }, { 25294, 10, -4 }, { 23379, 10, -4 }, { 11233, 10, -4 }, { 9899, 10, -4 }, { -6358, 10, -4 }, { 6658, 10, -4 }, { -14044, 10, -4 }, { -21272, 10, -4 }, { 12303, 10, -4 }, { -3042, 10, -3 }, { -27644, 10, -4 }, { 15215, 10, -4 }, { 27999, 10, -4 }, { 10483, 10, -4 }, { 8559, 10, -4 } }, z { { -8671, 10, -4 }, { -16044, 10, -4 }, { -482, 10, -4 }, { -2435, 10, -4 }, { 114, 10, -4 }, { 1389, 10, -4 }, { 779, 10, -4 }, { 413, 10, -4 }, { 1736, 10, -4 }, { 1839, 10, -4 }, { 15031, 10, -4 }, { 15081, 10, -4 }, { -8881, 10, -4 }, { 11414, 10, -4 }, { -1318, 10, -3 }, { 201, 10, -4 }, { 681, 10, -4 }, { 1527, 10, -4 }, { 105, 10, -3 }, { -321, 10, -4 }, { 1899, 10, -4 }, { -871, 10, -4 }, { 253, 10, -4 }, { 1489, 10, -4 }, { -6307, 10, -4 }, { 2295, 10, -4 }, { 23721, 10, -4 }, { 15301, 10, -4 }, { 15228, 10, -4 }, { 23853, 10, -4 }, { 10374, 10, -4 }, { 21569, 10, -4 }, { 10761, 10, -4 }, { -14059, 10, -4 }, { -14268, 10, -4 }, { -21786, 10, -4 }, { 768, 10, -3 }, { 14, 10, -2 }, { -9726, 10, -4 }, { 225, 10, -3 }, { 2578, 10, -4 }, { -1088, 10, -4 }, { 2927, 10, -4 }, { 2244, 10, -4 }, { -16947, 10, -4 }, { -503, 10, -3 }, { 12967, 10, -4 }, { -313, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0044633D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 947883, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50794, 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 { "10299344 5 17821446854632950450", "10595046 47 18115306812197586355", "10638233 991 16443074910572513943", "10835480 77 18201151147960591041", "11315181 36 17846782931853722547", "11488393 25 13407891667737761921", "11719270 70 18131631158435836190", "11796584 16 18411419535616859170", "11991303 11 17059769027035870719", "12107183 9 17684073700302356457", "12166972 35 18343022220351842337", "12236239 1 17968094235657885091", "12516196 113 17917991689355184001", "13167372 99 18260545606657251173", "13533116 47 16271932567155945726", "13785724 45 17829318095495347290", "13914758 101 15482397461285698355", "14251764 18 18113334219380288227", "14933364 13 18410013238996404561", "15142383 8 18335133181482893036", "15183329 4 18333728009901569537", "15419008 42 18055630621205421303", "15419008 47 17560795524852621713", "15788980 27 17704069616296837847", "17844677 252 18261961842052866609", "20281389 69 18335417976701594497", "21033648 29 18130211761463307890", "220451 1 17240482511556082147", "22061861 79 17489593346275510887", "23081809 10 17312819390200605699", "23522609 53 17386870342821736541", "23536379 177 18261108578069464179", "23559900 14 18272646883420062249", "239999 70 18410013269488502018", "29717793 49 18343024393446440614", "3004659 81 18407761434856097000", "34797466 226 18201725080339988447", "3545911 37 18411982451658395603", "4073 2 17895479249132924618", "4214541 1 18408884057855769649", "5104073 3 18334009531801232697", "59755656 215 18411420566519598039", "59755656 520 17022620888762676739", "8988823 20 15913323590008117466", "90127 26 18260556648733021179", "9995097 60 18342459235916986327" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49576, 10, -2 }, { 2115, 10, -2 }, { 199, 10, -2 }, { 106, 10, -2 }, { 1995, 10, -2 }, { 32, 10, -2 }, { -1, 10, -2 }, { 28, 10, -1 }, { 96, 10, -2 }, { 7, 10, -1 }, { 17, 10, -2 }, { -188, 10, -2 }, { -1, 10, -1 }, { 71, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1093044, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2695, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 6, 18, 12, 17, 13, 21, 22, 19, 16, 10, 7, 2, 20, 9, 1, 4, 11, 5, 8, 15, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "25", "1 -0.43", "10 0.34", "13 0.66", "17 0.57", "18 0.3", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 0.28", "26 0.28", "3 -0.57", "4 -0.36", "40 0.37", "41 0.06", "42 0.15", "43 0.15", "44 0.15", "5 -0.36", "6 -0.37", "7 -0.51", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 56, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "3 8 14 15 hydrophobe", "6 19 20 21 22 23 24 rings", "6 4 5 22 23 25 26 rings", "7 1 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } }