PC-Compounds ::= { { id { id cid 58706448 }, 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 }, element { s, o, n, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28 }, aid2 { 15, 16, 12, 13, 9, 10, 11, 14, 15, 41, 15, 17, 18, 20, 20, 23, 46, 23, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 39, 40, 17, 18, 42, 19, 22, 43, 21, 22, 44, 45, 24, 25, 47, 26, 27, 28, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, double, single, single, single, double, 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, 48, 49, 50, 51, 52 }, conformers { { x { { -19, 10, -4 }, { 90343, 10, -4 }, { 62274, 10, -4 }, { 2616, 10, -3 }, { 17328, 10, -4 }, { -27991, 10, -4 }, { -50548, 10, -4 }, { -36694, 10, -4 }, { 68993, 10, -4 }, { 6958, 10, -3 }, { 48387, 10, -4 }, { 83492, 10, -4 }, { 84069, 10, -4 }, { 39846, 10, -4 }, { 15851, 10, -4 }, { -5527, 10, -4 }, { 5062, 10, -4 }, { -19429, 10, -4 }, { -23373, 10, -4 }, { -41134, 10, -4 }, { -46094, 10, -4 }, { -36977, 10, -4 }, { -49125, 10, -4 }, { -6071, 10, -3 }, { -59458, 10, -4 }, { -46837, 10, -4 }, { -71595, 10, -4 }, { -35874, 10, -4 }, { 68788, 10, -4 }, { 64176, 10, -4 }, { 6498, 10, -3 }, { 69337, 10, -4 }, { 44303, 10, -4 }, { 47549, 10, -4 }, { 88678, 10, -4 }, { 84164, 10, -4 }, { 84765, 10, -4 }, { 89671, 10, -4 }, { 43347, 10, -4 }, { 40332, 10, -4 }, { 2405, 10, -3 }, { 4481, 10, -4 }, { -16267, 10, -4 }, { -56719, 10, -4 }, { -40468, 10, -4 }, { -60203, 10, -4 }, { -70498, 10, -4 }, { -45492, 10, -4 }, { -74306, 10, -4 }, { -80079, 10, -4 }, { -69901, 10, -4 }, { -2581, 10, -3 } }, y { { 4381, 10, -4 }, { -9505, 10, -4 }, { -83, 10, -2 }, { -693, 10, -4 }, { 19731, 10, -4 }, { 12438, 10, -4 }, { 4855, 10, -4 }, { -14313, 10, -4 }, { 1091, 10, -4 }, { -21046, 10, -4 }, { -10394, 10, -4 }, { 3024, 10, -4 }, { -18596, 10, -4 }, { 1573, 10, -4 }, { 8238, 10, -4 }, { 19273, 10, -4 }, { 26042, 10, -4 }, { 22902, 10, -4 }, { 36159, 10, -4 }, { 15445, 10, -4 }, { 28354, 10, -4 }, { 38853, 10, -4 }, { -9096, 10, -4 }, { -16684, 10, -4 }, { -30517, 10, -4 }, { -36258, 10, -4 }, { -39164, 10, -4 }, { -27794, 10, -4 }, { -2746, 10, -4 }, { 10913, 10, -4 }, { -27885, 10, -4 }, { -25844, 10, -4 }, { -19202, 10, -4 }, { -1247, 10, -3 }, { 9544, 10, -4 }, { 7705, 10, -4 }, { -14656, 10, -4 }, { -27995, 10, -4 }, { 10771, 10, -4 }, { 306, 10, -3 }, { -934, 10, -3 }, { 3569, 10, -3 }, { 44359, 10, -4 }, { 30415, 10, -4 }, { 49114, 10, -4 }, { 8028, 10, -4 }, { -12058, 10, -4 }, { -47008, 10, -4 }, { -41328, 10, -4 }, { -34278, 10, -4 }, { -48645, 10, -4 }, { -31768, 10, -4 } }, z { { 5126, 10, -4 }, { 2833, 10, -4 }, { -1734, 10, -4 }, { 2313, 10, -4 }, { -635, 10, -3 }, { -174, 10, -4 }, { 988, 10, -4 }, { -715, 10, -4 }, { 7354, 10, -4 }, { -2104, 10, -4 }, { 2307, 10, -4 }, { 3006, 10, -4 }, { -622, 10, -3 }, { -1676, 10, -4 }, { -144, 10, -4 }, { -1358, 10, -4 }, { -704, 10, -3 }, { -296, 10, -4 }, { 515, 10, -4 }, { 812, 10, -4 }, { 1674, 10, -4 }, { 1516, 10, -4 }, { 309, 10, -4 }, { 748, 10, -4 }, { 92, 10, -4 }, { -968, 10, -4 }, { 517, 10, -4 }, { -1328, 10, -4 }, { 17639, 10, -4 }, { 7313, 10, -4 }, { -9329, 10, -4 }, { 7768, 10, -4 }, { -2839, 10, -4 }, { 1306, 10, -3 }, { 10109, 10, -4 }, { -6892, 10, -4 }, { -16433, 10, -4 }, { -591, 10, -3 }, { 311, 10, -3 }, { -12535, 10, -4 }, { 7226, 10, -4 }, { -11912, 10, -4 }, { 452, 10, -4 }, { 2461, 10, -4 }, { 2187, 10, -4 }, { 1083, 10, -4 }, { 1597, 10, -4 }, { -1486, 10, -4 }, { 10898, 10, -4 }, { -4394, 10, -4 }, { -47, 10, -2 }, { -2142, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037FCA1000000001" }, { 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 { 705964, 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 { 55822, 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 { "10050765 1 18410575119377278084", "100830 39 18411699855257377238", "10100884 174 18261671567105755922", "10258705 36 18130235857238674198", "10391435 84 18410280420195483592", "10411042 1 18338516477957147227", "10939801 23 18268991059198098078", "10940486 97 18261117318339416365", "11135609 99 18411698820006917564", "11463208 1 18128829542964155590", "11497681 19 18334576893087461036", "117089 54 18118128202343738723", "11761917 87 15912782566522327606", "12144600 37 18270684161261121166", "12522641 68 17101131313884754397", "12643181 29 18409445865511524677", "12645989 146 18197497531510527407", "13540713 5 18263382406929679629", "13631057 29 18409445890590167105", "13782708 43 18202557385188831554", "13914758 101 9439396935678257372", "14068700 675 18335984263090243733", "14168556 18 18339919429066908728", "14178184 131 18131064982534889887", "14344974 204 18272089430714277814", "14671636 106 18410857694429177022", "14866123 147 18412270545823248961", "15183329 4 17167859777542992122", "15461852 350 18410301294575059006", "15467298 65 18116140083209486722", "15728490 51 18410009958184599060", "16989713 51 18261109647542850964", "16992752 21 18337962280872905500", "17492 89 18338516460292553061", "18608769 82 18413105044514370858", "19611394 137 18202002118969345864", "208703 8 18336542832583445363", "21130935 74 18340767036752209010", "23559900 14 18341322344793896128", "23622692 118 18336265734072823365", "3146121 3 18266740363223247316", "397830 11 18201991162708156096", "4073 2 18341614751099612798", "44280117 145 18410013226217387572", "44426695 248 15769207388124841270", "44802255 64 17678448672578853949", "54039377 194 18261117408939267931", "54583773 228 18335989774825872052", "6376802 90 18054514599354710788", "6691757 9 18270685239192729329", "68570916 9 18408608059300575908", "7970288 3 18266739285096668279", "9953998 17 18202284667334465681", "999808 66 18273213097311238558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54432, 10, -2 }, { 2528, 10, -2 }, { 515, 10, -2 }, { 69, 10, -2 }, { 5487, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { 246, 10, -1 }, { -96, 10, -2 }, { -1242, 10, -2 }, { 28, 10, -2 }, { 34, 10, -2 }, { -5, 10, -2 }, { 15, 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 { 1149393, 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 { 3079, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 75, 87, 31, 50, 84, 81, 13, 34, 44, 49, 58, 64, 43, 30, 73, 14, 88, 55, 72, 56, 45, 23, 27, 12, 57, 66, 39, 67, 38, 69, 61, 20, 82, 42, 37, 9, 60, 62, 71, 53, 77, 26, 19, 33, 70, 40, 51, 29, 52, 28, 32, 80, 15, 16, 35, 86, 76, 65, 54, 78, 36, 68, 59, 63, 47, 6, 3, 46, 7, 74, 24, 4, 48, 85, 17, 83, 21, 25, 10, 41, 22, 5, 79, 8, 2, 18 } } } } }, 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 { "37", "1 -0.08", "10 0.27", "11 0.27", "12 0.28", "13 0.28", "14 0.37", "15 0.46", "16 -0.01", "17 0.08", "18 0.36", "19 -0.15", "2 -0.56", "20 0.41", "21 -0.15", "22 -0.15", "23 0.41", "24 -0.15", "25 -0.14", "26 -0.15", "27 0.14", "28 0.16", "3 -0.81", "4 -0.85", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "6 -0.62", "7 -0.6", "8 -0.62", "9 0.27" } }, { 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 { 82, 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 { "11", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 6 acceptor", "1 7 donor", "3 4 5 15 cation", "3 7 8 23 cation", "5 1 5 15 16 17 rings", "6 2 3 9 10 12 13 rings", "6 6 18 19 20 21 22 rings", "6 8 23 24 25 26 28 rings" } } }, count { heavy-atom 28, 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 54 } } }