PC-Compounds ::= { { id { id cid 49852904 }, 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 { 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 27, 27, 27, 7, 8, 37, 8, 12, 11, 12, 10, 35, 36, 9, 11, 18, 15, 16, 21, 13, 17, 23, 19, 20, 22, 19, 38, 20, 39, 26, 27, 24, 40, 41, 42, 25, 43, 30, 31, 28, 44, 25, 45, 46, 29, 47, 29, 48, 49, 32, 50, 33, 51, 34, 52, 34, 53, 54 }, order { 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, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -13762, 10, -4 }, { 1449, 10, -4 }, { 1667, 10, -4 }, { -10968, 10, -4 }, { -17603, 10, -4 }, { -34752, 10, -4 }, { -1417, 10, -4 }, { -19187, 10, -4 }, { -28282, 10, -4 }, { 11263, 10, -4 }, { -36078, 10, -4 }, { -25588, 10, -4 }, { -24229, 10, -4 }, { 34781, 10, -4 }, { 1835, 10, -3 }, { 15935, 10, -4 }, { -15232, 10, -4 }, { -29755, 10, -4 }, { 3011, 10, -3 }, { 27695, 10, -4 }, { -45294, 10, -4 }, { 46984, 10, -4 }, { -3209, 10, -3 }, { -39041, 10, -4 }, { -46818, 10, -4 }, { -14095, 10, -4 }, { -6641, 10, -4 }, { -30955, 10, -4 }, { -21957, 10, -4 }, { 59242, 10, -4 }, { 4649, 10, -3 }, { 71009, 10, -4 }, { 58255, 10, -4 }, { 70514, 10, -4 }, { -5528, 10, -4 }, { 1046, 10, -4 }, { -9163, 10, -4 }, { 14883, 10, -4 }, { 10506, 10, -4 }, { -23995, 10, -4 }, { 35521, 10, -4 }, { 3119, 10, -3 }, { -51503, 10, -4 }, { -39155, 10, -4 }, { -40232, 10, -4 }, { -54095, 10, -4 }, { -7162, 10, -4 }, { -37075, 10, -4 }, { -21074, 10, -4 }, { 59807, 10, -4 }, { 37016, 10, -4 }, { 80554, 10, -4 }, { 57872, 10, -4 }, { 79674, 10, -4 } }, y { { -15077, 10, -4 }, { -30119, 10, -4 }, { -11294, 10, -4 }, { 24569, 10, -4 }, { 257, 10, -3 }, { -1629, 10, -4 }, { 20001, 10, -4 }, { 1573, 10, -3 }, { 20941, 10, -4 }, { 15713, 10, -4 }, { 11583, 10, -4 }, { -5417, 10, -4 }, { -19579, 10, -4 }, { 7754, 10, -4 }, { 24789, 10, -4 }, { 2656, 10, -4 }, { -27195, 10, -4 }, { 34733, 10, -4 }, { 20809, 10, -4 }, { -1322, 10, -4 }, { 16422, 10, -4 }, { 3628, 10, -4 }, { -25668, 10, -4 }, { 39289, 10, -4 }, { 3012, 10, -3 }, { -40902, 10, -4 }, { -21014, 10, -4 }, { -39375, 10, -4 }, { -46992, 10, -4 }, { 5051, 10, -4 }, { -1772, 10, -4 }, { 1073, 10, -4 }, { -575, 10, -3 }, { -4327, 10, -4 }, { 12062, 10, -4 }, { 28229, 10, -4 }, { 33671, 10, -4 }, { 35015, 10, -4 }, { -4528, 10, -4 }, { 42249, 10, -4 }, { 28015, 10, -4 }, { -11541, 10, -4 }, { 9452, 10, -4 }, { -19881, 10, -4 }, { 49933, 10, -4 }, { 33593, 10, -4 }, { -47051, 10, -4 }, { -44117, 10, -4 }, { -57664, 10, -4 }, { 9242, 10, -4 }, { -2954, 10, -4 }, { 218, 10, -3 }, { -9956, 10, -4 }, { -7425, 10, -4 } }, z { { -22792, 10, -4 }, { -18908, 10, -4 }, { -8027, 10, -4 }, { 15358, 10, -4 }, { 10292, 10, -4 }, { -6108, 10, -4 }, { 2492, 10, -3 }, { 7934, 10, -4 }, { -1226, 10, -4 }, { 18071, 10, -4 }, { -8218, 10, -4 }, { 303, 10, -3 }, { 5236, 10, -4 }, { 5354, 10, -4 }, { 102, 10, -2 }, { 19586, 10, -4 }, { -2221, 10, -4 }, { -3514, 10, -4 }, { 3842, 10, -4 }, { 13226, 10, -4 }, { -17473, 10, -4 }, { -1235, 10, -4 }, { 15017, 10, -4 }, { -12819, 10, -4 }, { -19805, 10, -4 }, { 106, 10, -4 }, { -12784, 10, -4 }, { 17343, 10, -4 }, { 9888, 10, -4 }, { 5266, 10, -4 }, { -14085, 10, -4 }, { -1083, 10, -4 }, { -20435, 10, -4 }, { -13935, 10, -4 }, { 31278, 10, -4 }, { 31748, 10, -4 }, { 11294, 10, -4 }, { 8976, 10, -4 }, { 25669, 10, -4 }, { 1789, 10, -4 }, { -2246, 10, -4 }, { 14502, 10, -4 }, { -23071, 10, -4 }, { 20924, 10, -4 }, { -14598, 10, -4 }, { -27082, 10, -4 }, { -5565, 10, -4 }, { 24959, 10, -4 }, { 11702, 10, -4 }, { 15285, 10, -4 }, { -19294, 10, -4 }, { 3977, 10, -4 }, { -30441, 10, -4 }, { -1888, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "02F8B1E800000001" }, { 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 { 1140835, 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 { "10258939 38 17833819848787356184", "10290309 65 18338812104134758302", "105312 117 18262519191126523036", "10675989 125 17547855153177357648", "10764073 3 18056786397248185235", "107951 10 18334570205712221179", "11135609 12 18127697234901582432", "11607047 141 16598748414600981451", "11621639 254 17172117193897563052", "11991303 11 18260831475279867903", "12788726 201 17968363667683909723", "13257819 37 18261665987979459549", "13690498 29 18190754205000188930", "13785724 45 17686345669821462603", "13941206 138 18263359188161507627", "14114211 68 18121208780748127085", "14251757 5 18411418414788215104", "15163728 17 18044653092882443925", "16067689 391 16481666502378285470", "16067689 68 11958623154532156020", "17627616 140 18195530285995999854", "19958102 18 18269277859807648884", "20775438 99 16409234240356084157", "21133410 230 18263666042627958667", "22393880 68 18334852840499245016", "22849339 104 18408321098916800945", "23366157 5 17470427553619223209", "23572383 38 18131630076499079516", "24771750 20 17689420600265002597", "25019877 29 15141832530032274361", "25025965 108 16700042718636855526", "3298306 158 18198325300340349885", "3383291 50 17989198265793980943", "340366 18 18334580152720037012", "4015057 19 17060044974221301080", "4058900 60 18048879598188885305", "44062 13 18409169947926940056", "4409770 3 18411420626601563515", "44802255 64 18114185181467137260", "484985 159 18201175307225211667", "497634 4 15357986701804129401", "508706 21 18341326786021578046", "513202 73 18191032398406036787", "5265222 85 18410853252542255052", "6009941 240 18410292498265843486", "70634741 139 18341623667895344192" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66294, 10, -2 }, { 1288, 10, -2 }, { 544, 10, -2 }, { 221, 10, -2 }, { 2627, 10, -2 }, { 408, 10, -2 }, { 6, 10, -2 }, { -394, 10, -2 }, { 653, 10, -2 }, { -1023, 10, -2 }, { -26, 10, -2 }, { 5, 10, -2 }, { -29, 10, -2 }, { 357, 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 { 1488945, 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 { 3493, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 21, 25, 12, 57, 30, 26, 37, 35, 58, 14, 39, 60, 15, 44, 61, 46, 29, 24, 52, 6, 48, 11, 59, 31, 41, 9, 55, 36, 16, 42, 32, 38, 13, 43, 63, 51, 49, 20, 2, 7, 8, 34, 50, 45, 53, 27, 47, 64, 17, 3, 4, 65, 18, 56, 33, 62, 10, 54, 19, 67, 22, 5, 68, 23, 40, 66 } } } } }, 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 -0.34", "10 -0.14", "11 0.31", "12 0.62", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 1.16", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "37 0.4", "38 0.15", "39 0.15", "4 -0.87", "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 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 0.51", "8 0.41" } }, { 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 4 donor", "3 4 5 8 cation", "3 5 6 12 cation", "6 10 14 15 16 19 20 rings", "6 13 17 23 26 28 29 rings", "6 22 30 31 32 33 34 rings", "6 5 6 8 9 11 12 rings", "6 9 11 18 21 24 25 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 3 } } }