PC-Compounds ::= { { id { id cid 46861512 }, 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 }, element { o, o, o, o, o, o, 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, 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, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 32, 32, 32 }, aid2 { 14, 30, 15, 31, 32, 16, 17, 30, 12, 15, 16, 16, 17, 42, 18, 19, 46, 11, 14, 33, 34, 23, 35, 36, 20, 21, 15, 17, 19, 37, 38, 24, 25, 39, 28, 40, 29, 41, 26, 27, 30, 43, 44, 45, 26, 47, 27, 48, 49, 50, 31, 51, 31, 52, 53, 54, 55 }, order { single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 15, lbottom 17, right 19, rtop 9, rbottom 39, parity same, 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, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 65716, 10, -4 }, { -18408, 10, -4 }, { -68331, 10, -4 }, { -57875, 10, -4 }, { -18311, 10, -4 }, { 68046, 10, -4 }, { -3864, 10, -3 }, { -37968, 10, -4 }, { 431, 10, -3 }, { 83104, 10, -4 }, { 98162, 10, -4 }, { -46326, 10, -4 }, { -17328, 10, -4 }, { 79835, 10, -4 }, { -24604, 10, -4 }, { -45757, 10, -4 }, { -24206, 10, -4 }, { 18408, 10, -4 }, { -3915, 10, -4 }, { -43968, 10, -4 }, { -5608, 10, -3 }, { 46298, 10, -4 }, { 101375, 10, -4 }, { 25628, 10, -4 }, { 25133, 10, -4 }, { 39573, 10, -4 }, { 39077, 10, -4 }, { -51361, 10, -4 }, { -63474, 10, -4 }, { 61143, 10, -4 }, { -61114, 10, -4 }, { -78141, 10, -4 }, { 78316, 10, -4 }, { 78645, 10, -4 }, { 10257, 10, -3 }, { 10283, 10, -3 }, { 83961, 10, -4 }, { 84128, 10, -4 }, { 1186, 10, -4 }, { -36453, 10, -4 }, { -57969, 10, -4 }, { -43089, 10, -4 }, { 112211, 10, -4 }, { 97132, 10, -4 }, { 97366, 10, -4 }, { -91, 10, -4 }, { 20999, 10, -4 }, { 19623, 10, -4 }, { 45023, 10, -4 }, { 43902, 10, -4 }, { -49491, 10, -4 }, { -70878, 10, -4 }, { -86006, 10, -4 }, { -73568, 10, -4 }, { -8292, 10, -3 } }, y { { 5368, 10, -4 }, { 4007, 10, -4 }, { 39888, 10, -4 }, { -20926, 10, -4 }, { -4325, 10, -3 }, { -17531, 10, -4 }, { -7558, 10, -4 }, { -31361, 10, -4 }, { -862, 10, -3 }, { 2183, 10, -3 }, { 24292, 10, -4 }, { 472, 10, -3 }, { -19427, 10, -4 }, { 6965, 10, -4 }, { -6448, 10, -4 }, { -19827, 10, -4 }, { -3249, 10, -3 }, { -834, 10, -3 }, { -19337, 10, -4 }, { 14024, 10, -4 }, { 7234, 10, -4 }, { -7763, 10, -4 }, { 39149, 10, -4 }, { -20272, 10, -4 }, { 388, 10, -3 }, { -19984, 10, -4 }, { 4168, 10, -4 }, { 25842, 10, -4 }, { 19053, 10, -4 }, { -746, 10, -3 }, { 28356, 10, -4 }, { 41817, 10, -4 }, { 26697, 10, -4 }, { 26426, 10, -4 }, { 1954, 10, -3 }, { 19726, 10, -4 }, { 2335, 10, -4 }, { 2064, 10, -4 }, { -28873, 10, -4 }, { 12172, 10, -4 }, { 111, 10, -4 }, { -40137, 10, -4 }, { 40682, 10, -4 }, { 43943, 10, -4 }, { 44169, 10, -4 }, { 511, 10, -4 }, { -30073, 10, -4 }, { 1325, 10, -3 }, { -29386, 10, -4 }, { 139, 10, -2 }, { 33045, 10, -4 }, { 20376, 10, -4 }, { 3421, 10, -3 }, { 42418, 10, -4 }, { 51482, 10, -4 } }, z { { 199, 10, -4 }, { 2855, 10, -4 }, { -232, 10, -3 }, { -3316, 10, -4 }, { 53, 10, -3 }, { -171, 10, -4 }, { -428, 10, -4 }, { -122, 10, -4 }, { 47, 10, -3 }, { 301, 10, -4 }, { 48, 10, -4 }, { -914, 10, -4 }, { 479, 10, -4 }, { 102, 10, -4 }, { 89, 10, -3 }, { -1212, 10, -4 }, { 344, 10, -4 }, { 363, 10, -4 }, { 379, 10, -4 }, { -11036, 10, -4 }, { 8735, 10, -4 }, { 161, 10, -4 }, { -187, 10, -4 }, { 129, 10, -4 }, { 496, 10, -4 }, { 29, 10, -4 }, { 397, 10, -4 }, { -11508, 10, -4 }, { 8264, 10, -4 }, { 42, 10, -4 }, { -1857, 10, -4 }, { 7859, 10, -4 }, { -829, 10, -3 }, { 9211, 10, -4 }, { -8793, 10, -4 }, { 8853, 10, -4 }, { -894, 10, -3 }, { 892, 10, -3 }, { 149, 10, -4 }, { -18669, 10, -4 }, { 16726, 10, -4 }, { -413, 10, -4 }, { -35, 10, -3 }, { -9067, 10, -4 }, { 8678, 10, -4 }, { 587, 10, -4 }, { 19, 10, -4 }, { 68, 10, -3 }, { -155, 10, -4 }, { 506, 10, -4 }, { -19425, 10, -4 }, { 16079, 10, -4 }, { 7362, 10, -4 }, { 17793, 10, -4 }, { 5953, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.05" }, value sval "02CB0CC800000001" }, { 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 { 1153078, 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 { 60897, 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 18114469938442199905", "10165383 225 18268148666088515257", "10190206 1 18341597223850392287", "10369192 42 18337674101700022741", "10411042 1 17977666743405681187", "10625338 131 18410002261740959280", "10835480 77 18412541020739763868", "11315181 36 18261953063003115579", "11408170 132 18410582769715293924", "11578821 258 18341331206371925616", "12013929 29 18198624328685460088", "12133447 93 18339372959230349156", "13248334 5 17619068327461316103", "13726171 33 18409450250430567379", "14394314 77 18408041805984735828", "15347591 1 18410573968415791482", "15400415 2 18411135836163872834", "15604295 49 18269552918241116200", "1577012 14 18408601453350405778", "16126227 98 18410013196157774221", "16989713 51 17488171798016504879", "16994733 274 18261107513682647992", "19315958 150 18341055103443337812", "2026 5 9223229646142700076", "20721686 146 18343304765202645452", "20982279 24 14202218468491528344", "21033648 29 18339351990387145777", "21130935 74 18260265240283958522", "21585482 111 18410294718859588836", "23522609 53 17677067823117499414", "23523788 1 12829493580446418681", "23528521 120 17606668126256356925", "23559900 14 18202275918496347490", "23569914 2 16374640027624393221", "24771293 8 18187082906290879732", "406291 66 9223227447424938344", "4073 2 18261395594166754554", "4169191 19 18341894104336566704", "4366758 26 18118409669221164140", "44280117 145 18269835479327296039", "44802255 64 17561083643626670655", "4516262 110 18040705927875014263", "4625314 4 18412828006797896710", "5265222 85 18341333378696644030", "58083652 198 15719391793451721790", "5937810 71 18202292411382079040", "6201320 82 18341910575605335888", "6204607 403 17985554347939741897", "6327066 14 18264766559530678965", "6328613 192 18412263930761249088", "636775 72 18409729599182434744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60839, 10, -2 }, { 2967, 10, -2 }, { 521, 10, -2 }, { 75, 10, -2 }, { 5821, 10, -2 }, { 206, 10, -2 }, { -4, 10, -2 }, { 396, 10, -1 }, { 113, 10, -2 }, { -558, 10, -2 }, { 9, 10, -2 }, { -89, 10, -2 }, { 34, 10, -2 }, { -38, 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 { 1298584, 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 { 3343, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.05" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 17, 21, 18, 11, 25, 6, 7, 16, 15, 4, 14, 9, 24, 12, 19, 8, 10, 13, 23, 20, 2, 5, 3 } } } } }, 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 { "40", "1 -0.43", "12 0.12", "13 0.03", "14 0.28", "15 0.62", "16 0.69", "17 0.62", "18 0.1", "19 -0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.63", "31 0.08", "32 0.28", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.24", "8 -0.49", "9 -0.6" } }, { 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 { 94, 10, -1 } }, { 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 { "12", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "6 12 20 21 28 29 31 rings", "6 18 22 24 25 26 27 rings", "6 7 8 13 15 16 17 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 17 } } }