PC-Compounds ::= { { id { id cid 49786470 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 28, 31, 25, 8, 9, 10, 9, 14, 15, 29, 30, 11, 17, 16, 25, 48, 12, 14, 17, 11, 37, 13, 21, 22, 19, 20, 38, 16, 39, 40, 41, 42, 43, 23, 24, 25, 23, 44, 24, 45, 26, 46, 27, 47, 49, 50, 28, 51, 28, 52, 53, 54, 55, 56, 57, 58, 32, 33, 34, 59, 35, 60, 36, 61, 36, 62, 63 }, order { single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -48553, 10, -4 }, { 5994, 10, -3 }, { -25969, 10, -4 }, { -40355, 10, -4 }, { 8038, 10, -3 }, { -4128, 10, -4 }, { 52484, 10, -4 }, { -38391, 10, -4 }, { -27735, 10, -4 }, { -132, 10, -2 }, { -27, 10, -2 }, { -41014, 10, -4 }, { 11085, 10, -4 }, { -47085, 10, -4 }, { 67563, 10, -4 }, { 65281, 10, -4 }, { -16204, 10, -4 }, { 37067, 10, -4 }, { 14981, 10, -4 }, { 20181, 10, -4 }, { -47741, 10, -4 }, { -36818, 10, -4 }, { 27972, 10, -4 }, { 33172, 10, -4 }, { 50615, 10, -4 }, { -50272, 10, -4 }, { -39348, 10, -4 }, { -46074, 10, -4 }, { 91352, 10, -4 }, { 80556, 10, -4 }, { -38233, 10, -4 }, { -25397, 10, -4 }, { -40675, 10, -4 }, { -15004, 10, -4 }, { -30283, 10, -4 }, { -17447, 10, -4 }, { -12115, 10, -4 }, { -57882, 10, -4 }, { 66731, 10, -4 }, { 5937, 10, -3 }, { 73022, 10, -4 }, { 65247, 10, -4 }, { -17588, 10, -4 }, { 807, 10, -3 }, { 17298, 10, -4 }, { -51063, 10, -4 }, { -31675, 10, -4 }, { 44516, 10, -4 }, { 30678, 10, -4 }, { 4009, 10, -3 }, { -55509, 10, -4 }, { -36185, 10, -4 }, { 90403, 10, -4 }, { 100957, 10, -4 }, { 92018, 10, -4 }, { 72775, 10, -4 }, { 79012, 10, -4 }, { 90109, 10, -4 }, { -23261, 10, -4 }, { -50654, 10, -4 }, { -5019, 10, -4 }, { -32185, 10, -4 }, { -9357, 10, -4 } }, y { { 32509, 10, -4 }, { -16709, 10, -4 }, { -27993, 10, -4 }, { -45062, 10, -4 }, { 24585, 10, -4 }, { -45078, 10, -4 }, { 2122, 10, -4 }, { -22376, 10, -4 }, { -41559, 10, -4 }, { -22673, 10, -4 }, { -31179, 10, -4 }, { -8222, 10, -4 }, { -25793, 10, -4 }, { -33091, 10, -4 }, { 1774, 10, -3 }, { 8796, 10, -4 }, { -50014, 10, -4 }, { -15644, 10, -4 }, { -16952, 10, -4 }, { -29559, 10, -4 }, { -3081, 10, -4 }, { 326, 10, -4 }, { -11877, 10, -4 }, { -24484, 10, -4 }, { -10357, 10, -4 }, { 10607, 10, -4 }, { 14014, 10, -4 }, { 19154, 10, -4 }, { 15642, 10, -4 }, { 36603, 10, -4 }, { 4119, 10, -3 }, { 38851, 10, -4 }, { 52273, 10, -4 }, { 47595, 10, -4 }, { 61017, 10, -4 }, { 58678, 10, -4 }, { -11915, 10, -4 }, { -32841, 10, -4 }, { 12067, 10, -4 }, { 25062, 10, -4 }, { 112, 10, -3 }, { 147, 10, -2 }, { -6093, 10, -3 }, { -13994, 10, -4 }, { -36408, 10, -4 }, { -9588, 10, -4 }, { -3496, 10, -4 }, { 7302, 10, -4 }, { -528, 10, -3 }, { -27503, 10, -4 }, { 14557, 10, -4 }, { 204, 10, -2 }, { 11996, 10, -4 }, { 20855, 10, -4 }, { 7004, 10, -4 }, { 43635, 10, -4 }, { 34274, 10, -4 }, { 41871, 10, -4 }, { 30419, 10, -4 }, { 5414, 10, -3 }, { 45803, 10, -4 }, { 69647, 10, -4 }, { 65493, 10, -4 } }, z { { -4416, 10, -4 }, { -3202, 10, -4 }, { 42, 10, -4 }, { 338, 10, -4 }, { -2132, 10, -4 }, { 1926, 10, -4 }, { 809, 10, -3 }, { -845, 10, -4 }, { 711, 10, -4 }, { 319, 10, -4 }, { 1301, 10, -4 }, { -1766, 10, -4 }, { 1495, 10, -4 }, { -633, 10, -4 }, { -3241, 10, -4 }, { 8855, 10, -4 }, { 1658, 10, -4 }, { 1854, 10, -4 }, { 11557, 10, -4 }, { -8386, 10, -4 }, { -12852, 10, -4 }, { 8427, 10, -4 }, { 11737, 10, -4 }, { -8207, 10, -4 }, { 2034, 10, -4 }, { -13745, 10, -4 }, { 7534, 10, -4 }, { -3552, 10, -4 }, { -5879, 10, -4 }, { -10496, 10, -4 }, { -1263, 10, -4 }, { -6197, 10, -4 }, { 6845, 10, -4 }, { -3021, 10, -4 }, { 10021, 10, -4 }, { 5088, 10, -4 }, { -359, 10, -4 }, { -1128, 10, -4 }, { -12607, 10, -4 }, { -3424, 10, -4 }, { 9793, 10, -4 }, { 18088, 10, -4 }, { 2156, 10, -4 }, { 19415, 10, -4 }, { -16324, 10, -4 }, { -20907, 10, -4 }, { 17213, 10, -4 }, { 11637, 10, -4 }, { 19929, 10, -4 }, { -16027, 10, -4 }, { -22407, 10, -4 }, { 1574, 10, -3 }, { -16174, 10, -4 }, { -5014, 10, -4 }, { 804, 10, -4 }, { -7322, 10, -4 }, { -21095, 10, -4 }, { -9471, 10, -4 }, { -12712, 10, -4 }, { 10717, 10, -4 }, { -6901, 10, -4 }, { 16334, 10, -4 }, { 7551, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7AE6600000001" }, { 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 { 1139629, 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 { 55942, 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 { "10816530 23 18048598114453214657", "10842077 115 15801292954047220421", "10951579 204 18338254734255517180", "10985338 8 18342448206963709962", "11059845 2 17832673835021594042", "11408170 253 18264216983810797868", "11476731 118 18196084667695491600", "11477941 20 18127402569722220023", "11621639 148 18337687390671877659", "11761917 142 18341037567767595816", "11828042 53 18411986824511109696", "11973864 220 18115878567657970228", "12107183 9 17901370209091909946", "12655364 74 18055064618042773644", "13347071 3 18339080518616542748", "13974486 27 17908709775893704328", "14512766 119 18334293171726472518", "14747282 140 18408891711562253965", "14790565 3 18050848819218946475", "15320467 1 18411133606737885441", "15400415 2 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17904772429407516278" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70422, 10, -2 }, { 1955, 10, -2 }, { 1036, 10, -2 }, { 103, 10, -2 }, { 5365, 10, -2 }, { 97, 10, -1 }, { -3, 10, -2 }, { 1818, 10, -2 }, { -384, 10, -2 }, { -129, 10, -1 }, { 99, 10, -2 }, { 2, 10, -2 }, { 35, 10, -2 }, { -16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1548592, 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 { 3803, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 41, 22, 53, 35, 2, 33, 26, 34, 40, 12, 54, 32, 14, 49, 25, 48, 50, 38, 9, 21, 10, 52, 3, 31, 36, 8, 19, 28, 6, 47, 23, 51, 46, 24, 11, 43, 7, 4, 42, 20, 18, 56, 27, 15, 13, 44, 29, 16, 37, 5, 55, 39, 17, 45 } } } } }, 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 { "53", "1 -0.17", "10 -0.18", "11 0.14", "12 0.05", "13 0.03", "14 0.08", "15 0.27", "16 0.3", "17 0.47", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 -0.15", "27 -0.15", "28 0.08", "29 0.27", "3 0.33", "30 0.27", "31 0.08", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.15", "38 0.15", "4 -0.57", "43 0.06", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.73", "8 -0.2", "9 0.1" } }, { 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 { 9, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 5 cation", "1 6 acceptor", "1 7 donor", "3 3 4 9 cation", "5 3 4 8 9 14 rings", "6 12 21 22 26 27 28 rings", "6 13 18 19 20 23 24 rings", "6 3 6 9 10 11 17 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 36, 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 } } }