PC-Compounds ::= { { id { id cid 45527902 }, 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 }, element { 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, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 13, 6, 17, 19, 23, 21, 24, 7, 13, 37, 15, 8, 9, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 14, 15, 38, 39, 16, 17, 40, 18, 20, 22, 20, 21, 41, 25, 25, 42, 24, 43, 44, 45, 46, 47 }, order { double, single, single, 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, double, single, single, double, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { -26323, 10, -4 }, { 9837, 10, -4 }, { 49166, 10, -4 }, { 67667, 10, -4 }, { -44109, 10, -4 }, { -3803, 10, -4 }, { -54104, 10, -4 }, { -67915, 10, -4 }, { -54399, 10, -4 }, { -73872, 10, -4 }, { -60378, 10, -4 }, { -74163, 10, -4 }, { -30906, 10, -4 }, { -22613, 10, -4 }, { -807, 10, -3 }, { 2327, 10, -4 }, { 13368, 10, -4 }, { 27243, 10, -4 }, { 45309, 10, -4 }, { 3182, 10, -3 }, { 54257, 10, -4 }, { 3613, 10, -3 }, { 62105, 10, -4 }, { 71779, 10, -4 }, { 49645, 10, -4 }, { -51252, 10, -4 }, { -74716, 10, -4 }, { -67341, 10, -4 }, { -44309, 10, -4 }, { -60416, 10, -4 }, { -84063, 10, -4 }, { -68114, 10, -4 }, { -53678, 10, -4 }, { -61131, 10, -4 }, { -81234, 10, -4 }, { -77844, 10, -4 }, { -46754, 10, -4 }, { -23469, 10, -4 }, { -26888, 10, -4 }, { 1753, 10, -4 }, { 25052, 10, -4 }, { 32915, 10, -4 }, { 6116, 10, -3 }, { 6552, 10, -3 }, { 72403, 10, -4 }, { 81804, 10, -4 }, { 56518, 10, -4 } }, y { { -4703, 10, -4 }, { -22645, 10, -4 }, { 22328, 10, -4 }, { 1585, 10, -4 }, { -3434, 10, -4 }, { -2416, 10, -3 }, { 668, 10, -4 }, { -482, 10, -3 }, { 15918, 10, -4 }, { 2157, 10, -4 }, { 22861, 10, -4 }, { 1731, 10, -3 }, { -5794, 10, -4 }, { -9897, 10, -4 }, { -12065, 10, -4 }, { -2612, 10, -4 }, { -9772, 10, -4 }, { -6657, 10, -4 }, { 9353, 10, -4 }, { 6332, 10, -4 }, { -676, 10, -4 }, { -16611, 10, -4 }, { 25016, 10, -4 }, { 13949, 10, -4 }, { -13631, 10, -4 }, { -3623, 10, -4 }, { -3441, 10, -4 }, { -15607, 10, -4 }, { 19815, 10, -4 }, { 18522, 10, -4 }, { -1516, 10, -4 }, { -394, 10, -4 }, { 21628, 10, -4 }, { 33628, 10, -4 }, { 19918, 10, -4 }, { 22014, 10, -4 }, { -4057, 10, -4 }, { -208, 10, -3 }, { -19085, 10, -4 }, { 7846, 10, -4 }, { 1426, 10, -3 }, { -26828, 10, -4 }, { 26073, 10, -4 }, { 3458, 10, -3 }, { 12609, 10, -4 }, { 16248, 10, -4 }, { -2146, 10, -3 } }, z { { -13772, 10, -4 }, { 424, 10, -4 }, { 3498, 10, -4 }, { -4149, 10, -4 }, { 1089, 10, -4 }, { 2605, 10, -4 }, { -8522, 10, -4 }, { -4789, 10, -4 }, { -9996, 10, -4 }, { 7439, 10, -4 }, { 2241, 10, -4 }, { 569, 10, -3 }, { -2428, 10, -4 }, { 959, 10, -3 }, { 6344, 10, -4 }, { 6701, 10, -4 }, { 2895, 10, -4 }, { 1037, 10, -4 }, { 1363, 10, -4 }, { 3256, 10, -4 }, { -2452, 10, -4 }, { -3037, 10, -4 }, { -1971, 10, -4 }, { 1748, 10, -4 }, { -4802, 10, -4 }, { -1821, 10, -3 }, { -13292, 10, -4 }, { -2895, 10, -4 }, { -11803, 10, -4 }, { -18799, 10, -4 }, { 9117, 10, -4 }, { 16412, 10, -4 }, { 10837, 10, -4 }, { 338, 10, -4 }, { -2281, 10, -4 }, { 14877, 10, -4 }, { 10877, 10, -4 }, { 17239, 10, -4 }, { 13791, 10, -4 }, { 9344, 10, -4 }, { 6351, 10, -4 }, { -4898, 10, -4 }, { -12849, 10, -4 }, { 2108, 10, -4 }, { 12619, 10, -4 }, { -1992, 10, -4 }, { -7893, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B6B35E00000001" }, { 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 { 451264, 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 { 45715, 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 17894351090268164017", "10066227 112 18272086089487508001", "10369192 42 18342458136890493359", "10411042 1 17834395619445787622", "10595046 47 18341890767347346815", "106641 1 12324248282283901438", "11646440 116 17385445410111747037", "117089 54 8068658908965786824", "11796584 16 13829837033245409743", "12236239 1 18131349696501775895", "12643181 29 13326848942018259749", "12730499 353 18261395507586738003", "12760667 363 10231759998497827415", "13167372 99 18339923723095045361", "13668630 136 11959720565567462661", "13690498 29 17559379453103450967", "14556957 393 16773530935367178569", "14849402 71 18337113466455275597", "14931854 50 17988936591296967376", "14933364 13 18411983546779954573", "15183329 4 16773798082770176073", "15419008 145 18042672924239162664", "15510800 12 11815602130285627469", "15690457 1 11025803115443569865", "1768 4 18410019866263149425", "18222031 100 13973966515030591554", "18608769 82 18336831996089543571", "190975 80 8430313520351664492", "19377110 9 15213014943010390769", "20157964 124 18413672405330815214", "2026 5 12678646113356198396", "20281389 69 18040713649640253689", "20715895 44 18409730694899956312", "21033648 29 18336258063593328160", "21150785 3 17846497058609175207", "21298829 104 18411140255299916748", "21424621 283 18187365411299949531", "21521721 280 18410014334023369179", "21585482 111 18262799541423922917", "22224240 67 17676487259429499443", "2747138 104 17676501519016308089", "2838139 119 18335976532175303021", "2916195 48 18113334189959082347", "29717793 49 17489593337986301974", "3014063 24 8862939472649843353", "335352 9 18413113862646699702", "34797466 226 18202006508241156639", "3633792 109 18131077004944292522", "3711267 37 18200327524506970977", "4073 2 18187931719612458370", "4093350 32 17989208127439306270", "4098825 35 18342738507496235727", "4340502 62 16370723716744165130", "437815 12 10807931570537387563", "445580 167 18340761624734564191", "465052 167 8070029978262718722", "5104073 3 15864899916736407369", "5385378 56 17894907395902404138", "543368 44 18410572869557323469", "5718773 13 10159713378033191460", "5758199 1 18187366519707577227", "59682541 35 7997688654970479300", "6328613 192 18272652316801773705", "9689198 14 18412268315954493853", "9953998 17 17822019710057349401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48105, 10, -2 }, { 2343, 10, -2 }, { 236, 10, -2 }, { 89, 10, -2 }, { 1209, 10, -2 }, { 66, 10, -2 }, { 7, 10, -2 }, { 1498, 10, -2 }, { 11, 10, -1 }, { -139, 10, -2 }, { -9, 10, -2 }, { 85, 10, -2 }, { -1, 10, -2 }, { 2, 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 { 1036679, 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 { 2626, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 173, 163, 46, 68, 104, 175, 119, 125, 103, 148, 150, 110, 45, 50, 161, 171, 89, 25, 2, 176, 156, 6, 57, 100, 145, 99, 128, 39, 129, 55, 151, 21, 106, 147, 113, 32, 132, 166, 153, 49, 58, 98, 22, 120, 80, 141, 135, 105, 29, 170, 133, 16, 70, 48, 149, 38, 97, 134, 169, 155, 74, 137, 146, 107, 13, 122, 40, 12, 28, 140, 33, 53, 157, 84, 112, 63, 27, 167, 123, 67, 143, 23, 115, 111, 42, 24, 136, 73, 162, 108, 172, 127, 96, 138, 44, 54, 101, 69, 160, 4, 109, 41, 71, 76, 9, 118, 139, 102, 83, 79, 66, 78, 152, 17, 62, 131, 37, 154, 114, 82, 52, 31, 177, 94, 117, 72, 10, 30, 95, 47, 8, 85, 179, 178, 91, 174, 92, 56, 35, 26, 158, 15, 124, 5, 116, 11, 43, 81, 121, 36, 77, 59, 75, 7, 61, 126, 165, 144, 64, 60, 87, 19, 130, 142, 90, 159, 86, 3, 51, 93, 20, 34, 14, 168, 65, 88, 18, 164 } } } } }, 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 { "25", "1 -0.57", "13 0.57", "14 0.24", "15 0.11", "16 -0.15", "17 0.09", "18 0.05", "19 0.08", "2 -0.02", "20 -0.15", "21 0.08", "22 -0.15", "23 0.28", "24 0.28", "25 -0.15", "3 -0.36", "37 0.37", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "47 0.15", "5 -0.73", "6 -0.41", "7 0.3" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 2 6 15 16 17 rings", "6 18 19 20 21 22 25 rings", "6 3 4 19 21 23 24 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 25, 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 } } }