PC-Compounds ::= { { id { id cid 52942123 }, 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 }, element { f, f, f, o, n, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 15, 15, 15, 22, 6, 9, 10, 11, 17, 22, 36, 21, 25, 12, 15, 13, 14, 12, 16, 31, 18, 32, 19, 33, 20, 21, 18, 19, 34, 35, 24, 37, 38, 23, 26, 27, 25, 39, 42, 28, 40, 29, 41, 30, 43, 30, 44, 45 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 45 }, conformers { { x { { 12784, 10, -4 }, { 29324, 10, -4 }, { 11716, 10, -4 }, { -40946, 10, -4 }, { 19679, 10, -4 }, { 27438, 10, -4 }, { -35881, 10, -4 }, { 74555, 10, -4 }, { 26667, 10, -4 }, { 5932, 10, -4 }, { 3979, 10, -3 }, { 39918, 10, -4 }, { -1067, 10, -4 }, { -935, 10, -4 }, { 20302, 10, -4 }, { 51241, 10, -4 }, { -218, 10, -2 }, { -14934, 10, -4 }, { -148, 10, -2 }, { 50418, 10, -4 }, { 63429, 10, -4 }, { -44505, 10, -4 }, { -58654, 10, -4 }, { 6165, 10, -3 }, { 73372, 10, -4 }, { -68224, 10, -4 }, { -62654, 10, -4 }, { -81796, 10, -4 }, { -76224, 10, -4 }, { -85796, 10, -4 }, { 48356, 10, -4 }, { 4071, 10, -4 }, { 4364, 10, -4 }, { -2025, 10, -3 }, { -19404, 10, -4 }, { -39943, 10, -4 }, { 41183, 10, -4 }, { 64834, 10, -4 }, { 61249, 10, -4 }, { -6533, 10, -3 }, { -55608, 10, -4 }, { 82414, 10, -4 }, { -8925, 10, -3 }, { -79349, 10, -4 }, { -96363, 10, -4 } }, y { { -33295, 10, -4 }, { -39435, 10, -4 }, { -30124, 10, -4 }, { 15022, 10, -4 }, { -4548, 10, -4 }, { 6356, 10, -4 }, { 392, 10, -4 }, { 13166, 10, -4 }, { -16082, 10, -4 }, { -333, 10, -3 }, { 1454, 10, -4 }, { -12469, 10, -4 }, { -10196, 10, -4 }, { 477, 10, -3 }, { -293, 10, -2 }, { 10148, 10, -4 }, { -861, 10, -4 }, { -8962, 10, -4 }, { 6004, 10, -4 }, { 23433, 10, -4 }, { 5542, 10, -4 }, { 796, 10, -3 }, { 7031, 10, -4 }, { 3159, 10, -3 }, { 26025, 10, -4 }, { 9119, 10, -4 }, { 4034, 10, -4 }, { 8212, 10, -4 }, { 3127, 10, -4 }, { 5216, 10, -4 }, { -19071, 10, -4 }, { -16099, 10, -4 }, { 10156, 10, -4 }, { -14264, 10, -4 }, { 12443, 10, -4 }, { -5416, 10, -4 }, { 2767, 10, -3 }, { -4674, 10, -4 }, { 41971, 10, -4 }, { 11412, 10, -4 }, { 2721, 10, -4 }, { 31965, 10, -4 }, { 9831, 10, -4 }, { 885, 10, -4 }, { 4528, 10, -4 } }, z { { 7249, 10, -4 }, { -5459, 10, -4 }, { -14179, 10, -4 }, { -13935, 10, -4 }, { 179, 10, -4 }, { 1407, 10, -4 }, { 3698, 10, -4 }, { 6426, 10, -4 }, { -1872, 10, -4 }, { 1042, 10, -4 }, { 69, 10, -4 }, { -2, 10, -1 }, { 10965, 10, -4 }, { -8001, 10, -4 }, { -351, 10, -3 }, { 785, 10, -4 }, { 2797, 10, -4 }, { 11842, 10, -4 }, { -7124, 10, -4 }, { -3236, 10, -4 }, { 5499, 10, -4 }, { -4361, 10, -4 }, { -1138, 10, -4 }, { -2433, 10, -4 }, { 2426, 10, -4 }, { -11068, 10, -4 }, { 11884, 10, -4 }, { -7976, 10, -4 }, { 14976, 10, -4 }, { 5046, 10, -4 }, { -3443, 10, -4 }, { 18498, 10, -4 }, { -15823, 10, -4 }, { 19703, 10, -4 }, { -14481, 10, -4 }, { 10979, 10, -4 }, { -7102, 10, -4 }, { 8905, 10, -4 }, { -5527, 10, -4 }, { -21291, 10, -4 }, { 20041, 10, -4 }, { 3248, 10, -4 }, { -15707, 10, -4 }, { 25134, 10, -4 }, { 746, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327D52B00000001" }, { 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 { 981242, 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 { 40598, 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 { "10 15 17821728359785429257", "10050765 1 18122624959829197489", "10165383 225 18412824716436573816", "10411042 1 17907016172090186726", "10595046 47 18201719501610195673", "10835480 77 18262231124235180893", "11135609 201 18340761624466142840", "11181472 205 17772762568254237129", "11297750 10 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"21792964 463 17915484760063754265", "220451 1 17632853106458749367", "22149856 69 18043271080276626393", "22224240 67 18334011713528599787", "23516275 137 17345776113578830687", "23522609 53 17488762090342953913", "23576562 1 15912464949053377033", "24771293 8 18186804682108929637", "335352 9 18413112745981401150", "34797466 226 18202287974416604893", "4073 2 18408608076369694819", "4169191 19 18413390926159494033", "4340502 62 18261112958746585034", "4403749 210 18195247943314381690", "445580 126 18413384350474665984", "5104073 3 17823978940308457193", "5109719 28 18335145301353549512", "5219985 9 7853580110549822174", "54076057 127 18202009802323076727", "5758199 1 18272651268101577673", "59682541 35 17967819379521456353", "59682541 52 16702037361652324068", "6057620 51 18273493477820030609", "6201320 215 11891591514287244015", "6327066 14 18339080518779800172", "6669772 16 18259984838806335707", "70251023 43 17629495103163212326" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56977, 10, -2 }, { 2424, 10, -2 }, { 305, 10, -2 }, { 11, 10, -1 }, { 2555, 10, -2 }, { 245, 10, -2 }, { 4, 10, -2 }, { -1913, 10, -2 }, { 28, 10, -1 }, { -705, 10, -2 }, { -65, 10, -2 }, { 148, 10, -2 }, { 9, 10, -2 }, { 115, 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 { 1267129, 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 { 3046, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 4, 6, 7, 9, 5, 8, 10, 3, 2 } } } } }, 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 { "45", "1 -0.34", "10 -0.02", "11 0.23", "12 -0.15", "13 -0.15", "14 -0.15", "15 1.2", "16 0.05", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.16", "22 0.54", "23 0.09", "24 -0.15", "25 0.16", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 0.59", "6 -0.71", "7 -0.55", "8 -0.62", "9 -0.33" } }, { 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 { 6, 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 { "8", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 5 6 9 11 12 rings", "6 10 13 14 17 18 19 rings", "6 23 26 27 28 29 30 rings", "6 8 16 20 21 24 25 rings" } } }, count { heavy-atom 30, 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 2 } } }