PC-Compounds ::= { { id { id cid 60167897 }, 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 }, element { cl, f, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30, 31, 32, 32, 33, 33, 34, 35, 36 }, aid2 { 34, 29, 29, 29, 35, 9, 10, 39, 10, 14, 13, 14, 12, 37, 38, 11, 13, 20, 17, 18, 23, 15, 19, 25, 21, 22, 24, 21, 40, 22, 41, 28, 29, 26, 42, 43, 44, 27, 45, 32, 33, 30, 46, 27, 47, 48, 31, 49, 31, 50, 51, 34, 52, 35, 53, 36, 36, 54 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 59496, 10, -4 }, { -129, 10, -3 }, { -16453, 10, -4 }, { -1784, 10, -4 }, { 74936, 10, -4 }, { -15902, 10, -4 }, { -2206, 10, -3 }, { -38355, 10, -4 }, { -6777, 10, -4 }, { -23663, 10, -4 }, { -32358, 10, -4 }, { 6261, 10, -4 }, { -39712, 10, -4 }, { -29604, 10, -4 }, { -28209, 10, -4 }, { 30455, 10, -4 }, { 13631, 10, -4 }, { 10988, 10, -4 }, { -18776, 10, -4 }, { -33859, 10, -4 }, { 25727, 10, -4 }, { 23083, 10, -4 }, { -4852, 10, -3 }, { 43003, 10, -4 }, { -36471, 10, -4 }, { -42732, 10, -4 }, { -50069, 10, -4 }, { -17608, 10, -4 }, { -9758, 10, -4 }, { -35304, 10, -4 }, { -25872, 10, -4 }, { 44969, 10, -4 }, { 53128, 10, -4 }, { 57059, 10, -4 }, { 6522, 10, -3 }, { 67183, 10, -4 }, { -1111, 10, -3 }, { -4731, 10, -4 }, { -13997, 10, -4 }, { 10086, 10, -4 }, { 5372, 10, -4 }, { -28439, 10, -4 }, { 30969, 10, -4 }, { 26503, 10, -4 }, { -5438, 10, -3 }, { -43876, 10, -4 }, { -43944, 10, -4 }, { -57022, 10, -4 }, { -10342, 10, -4 }, { -41737, 10, -4 }, { -24965, 10, -4 }, { 37162, 10, -4 }, { 52168, 10, -4 }, { 76655, 10, -4 } }, y { { -29204, 10, -4 }, { -30034, 10, -4 }, { -15209, 10, -4 }, { -11069, 10, -4 }, { 18883, 10, -4 }, { 24932, 10, -4 }, { 2805, 10, -4 }, { -1771, 10, -4 }, { 2058, 10, -3 }, { 15919, 10, -4 }, { 20924, 10, -4 }, { 16348, 10, -4 }, { 11401, 10, -4 }, { -5353, 10, -4 }, { -19472, 10, -4 }, { 8498, 10, -4 }, { 25409, 10, -4 }, { 3363, 10, -4 }, { -27079, 10, -4 }, { 34671, 10, -4 }, { 21483, 10, -4 }, { -563, 10, -4 }, { 1603, 10, -3 }, { 4424, 10, -4 }, { -25527, 10, -4 }, { 39017, 10, -4 }, { 29684, 10, -4 }, { -4074, 10, -3 }, { -20941, 10, -4 }, { -39189, 10, -4 }, { -46797, 10, -4 }, { -8877, 10, -4 }, { 138, 10, -2 }, { -128, 10, -2 }, { 9877, 10, -4 }, { -3423, 10, -4 }, { 12672, 10, -4 }, { 28914, 10, -4 }, { 34005, 10, -4 }, { 35563, 10, -4 }, { -3784, 10, -4 }, { 4231, 10, -3 }, { 2879, 10, -3 }, { -10678, 10, -4 }, { 8929, 10, -4 }, { -19747, 10, -4 }, { 49626, 10, -4 }, { 32992, 10, -4 }, { -46882, 10, -4 }, { -43906, 10, -4 }, { -57435, 10, -4 }, { -16358, 10, -4 }, { 24199, 10, -4 }, { -633, 10, -3 } }, z { { -12454, 10, -4 }, { -17837, 10, -4 }, { -22641, 10, -4 }, { -7213, 10, -4 }, { -8134, 10, -4 }, { 15113, 10, -4 }, { 10004, 10, -4 }, { -7149, 10, -4 }, { 25179, 10, -4 }, { 7412, 10, -4 }, { -2238, 10, -4 }, { 19001, 10, -4 }, { -9482, 10, -4 }, { 2466, 10, -4 }, { 4907, 10, -4 }, { 7545, 10, -4 }, { 11374, 10, -4 }, { 209, 10, -2 }, { -2001, 10, -4 }, { -4763, 10, -4 }, { 5646, 10, -4 }, { 15171, 10, -4 }, { -19228, 10, -4 }, { 1598, 10, -4 }, { 14374, 10, -4 }, { -14559, 10, -4 }, { -21798, 10, -4 }, { 557, 10, -4 }, { -12227, 10, -4 }, { 1693, 10, -3 }, { 10022, 10, -4 }, { -2118, 10, -4 }, { -43, 10, -3 }, { -7863, 10, -4 }, { -6173, 10, -4 }, { -9891, 10, -4 }, { 31428, 10, -4 }, { 32017, 10, -4 }, { 11032, 10, -4 }, { 9807, 10, -4 }, { 26858, 10, -4 }, { 718, 10, -4 }, { -452, 10, -4 }, { 17177, 10, -4 }, { -25032, 10, -4 }, { 19856, 10, -4 }, { -16524, 10, -4 }, { -29459, 10, -4 }, { -469, 10, -3 }, { 24301, 10, -4 }, { 12015, 10, -4 }, { -964, 10, -4 }, { 2564, 10, -4 }, { -14359, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "039616D900000001" }, { 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 { 1167097, 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 { 40771, 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 { "10010297 198 15958943800192338219", "10290309 65 18341059544767556926", "10462674 296 17408237423411027054", "10675989 125 17546444483885024745", "10764073 3 18128277725765619499", "107951 10 18261949666158277083", "11399939 17 16537381427215911203", "11607047 141 16598183261477010875", "11607047 74 10371154923511902571", "11991303 11 18334011666632177687", "12788726 201 17896021304603259491", "13257819 37 18261943069341828429", "13690498 29 18263367060657206642", "13785724 45 17686060905031652499", "14040222 220 18129668624822050476", "14251757 5 18412824694407563680", "14747281 78 17538005762823871353", "16067689 391 16626059871101278086", "16067689 68 17823672262969679778", "19304144 158 18192987339435398352", "19958102 18 18268710520228975788", "20775438 99 16480163735669687613", "21033650 10 17894909689245836600", "21133410 230 18262540117141190547", "22393880 68 18333725849507230920", "23559900 14 18130781300588378960", "24771750 20 17617360798708869053", "3298306 158 18198321997689840757", "354706 132 17895485808291706014", "4015057 19 17059758014223258888", "4058900 60 18049158874353362993", "4394409 98 17901937548622544474", "4409770 3 18413390960081096715", "44249763 50 18260818328944878012", "484985 159 18130240327771075603", "50009960 94 10517118463121753261", "508706 21 18339916112518719303", "513202 73 18190471630401464515", "5265222 85 18409726227707441117", "6009941 240 18408885118955519038", "6898599 12 18259704501568352500" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69869, 10, -2 }, { 1453, 10, -2 }, { 566, 10, -2 }, { 211, 10, -2 }, { 2737, 10, -2 }, { 449, 10, -2 }, { -22, 10, -2 }, { -437, 10, -2 }, { 806, 10, -2 }, { -789, 10, -2 }, { 2, 10, -2 }, { -13, 10, -1 }, { -5, 10, -1 }, { 401, 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 { 1560128, 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 { 3709, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 3, 97, 54, 68, 44, 111, 55, 87, 29, 95, 20, 37, 34, 38, 74, 62, 72, 77, 110, 21, 63, 13, 41, 42, 40, 35, 96, 92, 75, 33, 51, 67, 64, 9, 39, 22, 10, 85, 76, 36, 46, 93, 30, 80, 86, 73, 52, 7, 14, 26, 71, 19, 6, 82, 84, 98, 102, 4, 81, 56, 27, 49, 106, 69, 99, 91, 28, 60, 45, 2, 47, 109, 101, 57, 103, 104, 83, 78, 50, 23, 65, 48, 94, 53, 43, 32, 66, 5, 61, 89, 70, 15, 59, 88, 17, 11, 108, 58, 107, 90, 16, 8, 18, 100, 25, 31, 24, 79, 105, 12 } } } } }, 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 { "48", "1 -0.18", "10 0.41", "12 -0.14", "13 0.31", "14 0.62", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.18", "35 0.19", "36 -0.15", "39 0.4", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.19", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.87", "7 -0.62", "8 -0.62", "9 0.51" } }, { 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 { 6, 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 { "8", "1 6 donor", "3 6 7 10 cation", "3 7 8 14 cation", "6 11 13 20 23 26 27 rings", "6 12 16 17 18 21 22 rings", "6 15 19 25 28 30 31 rings", "6 24 32 33 34 35 36 rings", "6 7 8 10 11 13 14 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 3 } } }