PC-Compounds ::= { { id { id cid 60518351 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 15, 26, 20, 27, 34, 32, 8, 11, 17, 8, 9, 16, 20, 48, 13, 10, 11, 18, 19, 37, 14, 15, 35, 36, 21, 25, 20, 38, 39, 40, 41, 22, 23, 24, 42, 22, 43, 23, 44, 24, 45, 46, 47, 49, 50, 51, 52, 27, 28, 30, 31, 53, 30, 31, 32, 54, 55, 33, 56, 57, 58, 59, 60, 61 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 52824, 10, -4 }, { 19294, 10, -4 }, { 35285, 10, -4 }, { 46134, 10, -4 }, { -58931, 10, -4 }, { -44136, 10, -4 }, { 132, 10, -2 }, { -5632, 10, -3 }, { -38734, 10, -4 }, { -25512, 10, -4 }, { -47647, 10, -4 }, { 46852, 10, -4 }, { -6673, 10, -3 }, { 35034, 10, -4 }, { 49668, 10, -4 }, { 291, 10, -4 }, { -7098, 10, -3 }, { -19633, 10, -4 }, { -18486, 10, -4 }, { 21765, 10, -4 }, { -78413, 10, -4 }, { -6733, 10, -4 }, { -5586, 10, -4 }, { -80738, 10, -4 }, { -65054, 10, -4 }, { 49228, 10, -4 }, { 40438, 10, -4 }, { 54441, 10, -4 }, { 42072, 10, -4 }, { 3686, 10, -3 }, { 50862, 10, -4 }, { 38344, 10, -4 }, { 24668, 10, -4 }, { 26373, 10, -4 }, { 45058, 10, -4 }, { 55707, 10, -4 }, { -47136, 10, -4 }, { 37133, 10, -4 }, { 33802, 10, -4 }, { 58291, 10, -4 }, { 41072, 10, -4 }, { -72042, 10, -4 }, { -2493, 10, -3 }, { -22724, 10, -4 }, { -86648, 10, -4 }, { -2273, 10, -4 }, { -772, 10, -4 }, { 16716, 10, -4 }, { -90319, 10, -4 }, { -56703, 10, -4 }, { -62934, 10, -4 }, { -73998, 10, -4 }, { 61354, 10, -4 }, { 30209, 10, -4 }, { 55007, 10, -4 }, { 21603, 10, -4 }, { 17131, 10, -4 }, { 25266, 10, -4 }, { 23196, 10, -4 }, { 17312, 10, -4 }, { 31392, 10, -4 } }, y { { -12049, 10, -4 }, { -33401, 10, -4 }, { -86, 10, -4 }, { 50105, 10, -4 }, { -2672, 10, -4 }, { 5006, 10, -4 }, { -25182, 10, -4 }, { 6566, 10, -4 }, { -5421, 10, -4 }, { -1046, 10, -3 }, { -10333, 10, -4 }, { -34762, 10, -4 }, { 15904, 10, -4 }, { -35108, 10, -4 }, { -20756, 10, -4 }, { -20282, 10, -4 }, { -3376, 10, -4 }, { -9687, 10, -4 }, { -16144, 10, -4 }, { -31179, 10, -4 }, { 15079, 10, -4 }, { -14597, 10, -4 }, { -21055, 10, -4 }, { 5268, 10, -4 }, { 2634, 10, -3 }, { 1098, 10, -4 }, { 7062, 10, -4 }, { 8527, 10, -4 }, { 27882, 10, -4 }, { 20453, 10, -4 }, { 21918, 10, -4 }, { 41846, 10, -4 }, { 46741, 10, -4 }, { 6757, 10, -4 }, { -4154, 10, -3 }, { -38418, 10, -4 }, { -18368, 10, -4 }, { -28731, 10, -4 }, { -45318, 10, -4 }, { -21159, 10, -4 }, { -17066, 10, -4 }, { -1093, 10, -3 }, { -5328, 10, -4 }, { -16781, 10, -4 }, { 2183, 10, -3 }, { -13928, 10, -4 }, { -25261, 10, -4 }, { -24228, 10, -4 }, { 5153, 10, -4 }, { 32981, 10, -4 }, { 2155, 10, -3 }, { 32533, 10, -4 }, { 4031, 10, -4 }, { 25533, 10, -4 }, { 27541, 10, -4 }, { 55191, 10, -4 }, { 38905, 10, -4 }, { 49936, 10, -4 }, { -457, 10, -4 }, { 1006, 10, -3 }, { 14931, 10, -4 } }, z { { 448, 10, -4 }, { -13539, 10, -4 }, { 18454, 10, -4 }, { -10868, 10, -4 }, { -8215, 10, -4 }, { 667, 10, -3 }, { 7644, 10, -4 }, { 1865, 10, -4 }, { -405, 10, -4 }, { 1644, 10, -4 }, { -9642, 10, -4 }, { -5002, 10, -4 }, { 5328, 10, -4 }, { 4642, 10, -4 }, { -1034, 10, -3 }, { 5644, 10, -4 }, { -15094, 10, -4 }, { 1427, 10, -3 }, { -8983, 10, -4 }, { -1733, 10, -4 }, { -1482, 10, -4 }, { 16271, 10, -4 }, { -6984, 10, -4 }, { -11956, 10, -4 }, { 16064, 10, -4 }, { -975, 10, -4 }, { 8066, 10, -4 }, { -11568, 10, -4 }, { -4081, 10, -4 }, { 6513, 10, -4 }, { -13121, 10, -4 }, { -5706, 10, -4 }, { -1064, 10, -4 }, { 27239, 10, -4 }, { -13426, 10, -4 }, { 337, 10, -4 }, { -16875, 10, -4 }, { 13301, 10, -4 }, { 8454, 10, -4 }, { -17094, 10, -4 }, { -16071, 10, -4 }, { -22784, 10, -4 }, { 22707, 10, -4 }, { -18975, 10, -4 }, { 653, 10, -4 }, { 26162, 10, -4 }, { -15699, 10, -4 }, { 17146, 10, -4 }, { -17006, 10, -4 }, { 13596, 10, -4 }, { 25681, 10, -4 }, { 1731, 10, -3 }, { -18645, 10, -4 }, { 13399, 10, -4 }, { -21449, 10, -4 }, { -7303, 10, -4 }, { -2231, 10, -4 }, { 9368, 10, -4 }, { 34841, 10, -4 }, { 22044, 10, -4 }, { 32527, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039B6FCF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1048549, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50868, 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 { "10483366 6 18338249215312069068", "10673678 19 18343304790080970151", "10675989 125 18410576223568592432", "11386260 185 18340488855298431822", "11456790 92 17823417098403922490", "1200032 147 17967821600198584444", "12925494 130 18263085564168723051", "13383668 251 17604159194843545421", "13782708 43 11240003356474926323", "13944108 23 18407764742387597516", "14117953 113 18412268333661760588", "14931854 50 17917163762190780318", "15001296 14 18188767370119713073", "15082195 135 18341327868395138483", "15183329 4 17131835356873643539", "15198563 99 17978816532167531830", "15347590 135 11314318295341024350", "15400415 2 17977670041085938020", "15439362 3 18193841664496710572", "17899979 129 18335991977606284180", "19053607 189 18195519531529818352", "21298829 104 18343021090880334232", "21344244 78 17827339005242096970", "22122407 14 18338249192961539281", "23522609 53 17846233120585107185", "255183 451 17698731298804444390", "27425 322 18187641431547738779", "394071 54 17967252005092285157", "397830 11 18114757001240454547", "404807 78 12175044610540853924", "44317340 157 18411139134661638055", "44555599 121 18271248197397552515", "4760202 170 18264757776164985565", "5109719 28 18261398896774175643", "513532 50 17203603788133519274", "5312510 48 18409452483528678446", "53794403 172 18408887368980181822", "58902169 19 18130219372193569911" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66128, 10, -2 }, { 21, 10, 0 }, { 55, 10, -1 }, { 164, 10, -2 }, { 3799, 10, -2 }, { 431, 10, -2 }, { -69, 10, -2 }, { 1151, 10, -2 }, { 553, 10, -2 }, { -1118, 10, -2 }, { 123, 10, -2 }, { -1, 10, -1 }, { 17, 10, -2 }, { -19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1432746, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3628, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 7, 37, 20, 2, 27, 74, 42, 82, 40, 71, 96, 78, 83, 63, 98, 22, 3, 68, 28, 47, 62, 38, 32, 93, 79, 13, 6, 69, 41, 15, 88, 31, 17, 39, 24, 25, 44, 8, 56, 97, 4, 77, 80, 76, 26, 70, 18, 12, 36, 61, 85, 81, 35, 58, 72, 51, 94, 14, 43, 29, 49, 87, 55, 91, 90, 21, 19, 10, 30, 92, 73, 34, 84, 16, 46, 67, 50, 23, 33, 59, 9, 57, 11, 60, 52, 95, 54, 66, 65, 75, 53, 64, 48, 86, 45, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.36", "10 0.05", "11 -0.3", "13 -0.09", "14 0.06", "15 0.28", "16 0.12", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 0.08", "27 0.08", "28 -0.15", "29 0.09", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.42", "33 0.06", "34 0.28", "37 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 0.33", "53 0.15", "54 0.15", "55 0.15", "6 -0.57", "7 -0.55", "8 0.14", "9 0.17" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 5 6 8 cation", "5 5 6 8 9 11 rings", "6 10 16 18 19 22 23 rings", "6 26 27 28 29 30 31 rings", "6 5 8 13 17 21 24 rings" } } }, count { heavy-atom 34, 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 6 } } }