PC-Compounds ::= { { id { id cid 60167891 }, 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 }, element { n, 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 13, 14, 44, 11, 14, 11, 22, 28, 30, 6, 8, 9, 32, 7, 10, 11, 12, 33, 34, 35, 36, 37, 38, 16, 39, 17, 40, 15, 41, 42, 18, 20, 21, 17, 43, 45, 22, 26, 23, 24, 25, 23, 46, 24, 47, 48, 49, 50, 27, 28, 51, 52, 53, 29, 54, 55, 30, 56, 31, 57, 58, 59 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 16144, 10, -4 }, { 23846, 10, -4 }, { 4359, 10, -3 }, { -64668, 10, -4 }, { 17555, 10, -4 }, { 24452, 10, -4 }, { 31858, 10, -4 }, { 2276, 10, -4 }, { 22927, 10, -4 }, { 23343, 10, -4 }, { 33171, 10, -4 }, { 38154, 10, -4 }, { 7651, 10, -4 }, { 25375, 10, -4 }, { -4972, 10, -4 }, { 29638, 10, -4 }, { 37043, 10, -4 }, { 35613, 10, -4 }, { -28589, 10, -4 }, { -6616, 10, -4 }, { -15137, 10, -4 }, { 44515, 10, -4 }, { -18424, 10, -4 }, { -26945, 10, -4 }, { -4084, 10, -3 }, { 37271, 10, -4 }, { -40893, 10, -4 }, { -52884, 10, -4 }, { -52819, 10, -4 }, { -64328, 10, -4 }, { -77309, 10, -4 }, { 19206, 10, -4 }, { -713, 10, -4 }, { -2547, 10, -4 }, { -1694, 10, -4 }, { 20827, 10, -4 }, { 33774, 10, -4 }, { 18327, 10, -4 }, { 17632, 10, -4 }, { 43967, 10, -4 }, { 5154, 10, -4 }, { 12984, 10, -4 }, { 28773, 10, -4 }, { 14018, 10, -4 }, { 41944, 10, -4 }, { 1162, 10, -4 }, { -13945, 10, -4 }, { 52931, 10, -4 }, { -19385, 10, -4 }, { -34483, 10, -4 }, { 29034, 10, -4 }, { 46594, 10, -4 }, { 37644, 10, -4 }, { -31843, 10, -4 }, { -53833, 10, -4 }, { -52981, 10, -4 }, { -79768, 10, -4 }, { -8547, 10, -3 }, { -76762, 10, -4 } }, y { { 31093, 10, -4 }, { 8994, 10, -4 }, { 2477, 10, -4 }, { 2983, 10, -4 }, { -1968, 10, -3 }, { -22886, 10, -4 }, { -13284, 10, -4 }, { -21231, 10, -4 }, { -28032, 10, -4 }, { -35821, 10, -4 }, { 131, 10, -4 }, { -16617, 10, -4 }, { 29999, 10, -4 }, { 21464, 10, -4 }, { 22755, 10, -4 }, { -39155, 10, -4 }, { -29552, 10, -4 }, { 25155, 10, -4 }, { 9204, 10, -4 }, { 9484, 10, -4 }, { 2925, 10, -3 }, { 15145, 10, -4 }, { 271, 10, -3 }, { 22473, 10, -4 }, { 2174, 10, -4 }, { 38905, 10, -4 }, { -11583, 10, -4 }, { 8936, 10, -4 }, { -18065, 10, -4 }, { -10398, 10, -4 }, { -17028, 10, -4 }, { -9245, 10, -4 }, { -31635, 10, -4 }, { -17841, 10, -4 }, { -15243, 10, -4 }, { -38711, 10, -4 }, { -26829, 10, -4 }, { -24814, 10, -4 }, { -43485, 10, -4 }, { -9255, 10, -4 }, { 40102, 10, -4 }, { 25318, 10, -4 }, { -49225, 10, -4 }, { 3847, 10, -3 }, { -32149, 10, -4 }, { 4318, 10, -4 }, { 39569, 10, -4 }, { 16961, 10, -4 }, { -7523, 10, -4 }, { 27831, 10, -4 }, { 41395, 10, -4 }, { 39914, 10, -4 }, { 4625, 10, -3 }, { -17581, 10, -4 }, { 19617, 10, -4 }, { -28784, 10, -4 }, { -24472, 10, -4 }, { -9735, 10, -4 }, { -21957, 10, -4 } }, z { { 2216, 10, -4 }, { 3457, 10, -4 }, { -8724, 10, -4 }, { -2587, 10, -4 }, { -15231, 10, -4 }, { -2359, 10, -4 }, { 4534, 10, -4 }, { -14226, 10, -4 }, { -26988, 10, -4 }, { 2741, 10, -4 }, { -521, 10, -4 }, { 16527, 10, -4 }, { 13881, 10, -4 }, { -1467, 10, -4 }, { 10636, 10, -4 }, { 14735, 10, -4 }, { 21627, 10, -4 }, { -9951, 10, -4 }, { 4569, 10, -4 }, { 14606, 10, -4 }, { 3631, 10, -4 }, { -13273, 10, -4 }, { 11572, 10, -4 }, { 597, 10, -4 }, { 1418, 10, -4 }, { -15343, 10, -4 }, { -604, 10, -4 }, { 323, 10, -4 }, { -3618, 10, -4 }, { -4488, 10, -4 }, { -7689, 10, -4 }, { -18107, 10, -4 }, { -1256, 10, -3 }, { -23459, 10, -4 }, { -5974, 10, -4 }, { -25764, 10, -4 }, { -27976, 10, -4 }, { -36396, 10, -4 }, { -2425, 10, -4 }, { 22031, 10, -4 }, { 17362, 10, -4 }, { 22255, 10, -4 }, { 18709, 10, -4 }, { -4407, 10, -4 }, { 30965, 10, -4 }, { 20167, 10, -4 }, { 433, 10, -4 }, { -19883, 10, -4 }, { 151, 10, -2 }, { -5108, 10, -4 }, { -22113, 10, -4 }, { -21008, 10, -4 }, { -7229, 10, -4 }, { -201, 10, -4 }, { 2008, 10, -4 }, { -5276, 10, -4 }, { -5, 10, -3 }, { -8045, 10, -4 }, { -17448, 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 "039616D300000001" }, { 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 { 1080111, 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 { 45814, 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 { "10622 236 18118955897716135666", "11069576 57 18335423426703772382", "11963148 33 18121770897504513499", "12156800 1 15742112913498015108", "12166972 35 17823136722406231827", "12655364 74 13100749940712607435", "13150687 139 18195546989714840404", "1361 2 18191589859496871973", "14068700 675 18045210553994404970", "14347332 77 18341886391065829217", "14400156 147 16697264217998627486", "14675020 138 18197485436597603944", "15001296 14 17771894207022588479", "15003188 105 18409733937036028942", "15183329 4 18272373071234888401", "15250474 111 18411981343340685577", "15264996 154 18410296887095699038", "15484559 13 18194411206544755092", "16993438 75 17536885742210026850", "17134984 74 18265049309611730747", "17138139 8 17842836904232021788", "17324776 126 17609195880695069755", "17492 89 18196651796066444915", "18681886 176 18202004326735009648", "19026451 147 18335977576116464202", "19315092 285 17604695656505005674", "19319366 153 18264766739375882420", "1979834 28 17489583437976304679", "20626108 58 18192423074751616264", "21133410 52 18335975377874482194", "21703447 108 17845646066669585937", "23559900 14 17772197409811607647", "3004659 81 18412263921933846665", "3680242 22 18339364037913108683", "404807 78 17535481635970814779", "4280585 95 17692267244305982518", "4573279 79 15939744759971316330", "463206 1 18271245044522252845", "474144 1 18411694400564671310", "4756261 7 18194373703422680714", "5309563 4 18343865524115992761", "57527293 21 17468197740017504946", "57527573 199 16327069038035276672", "6823239 73 17772202920328566590" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61804, 10, -2 }, { 1379, 10, -2 }, { 521, 10, -2 }, { 178, 10, -2 }, { 2909, 10, -2 }, { 11, 10, -2 }, { 27, 10, -2 }, { -529, 10, -2 }, { 3, 10, 0 }, { -649, 10, -2 }, { -6, 10, -2 }, { -23, 10, -1 }, { -102, 10, -2 }, { -302, 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 { 134944, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3324, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 32, 33, 19, 128, 62, 115, 44, 60, 24, 64, 73, 25, 119, 68, 106, 67, 40, 28, 109, 65, 8, 10, 61, 126, 75, 20, 101, 117, 116, 63, 39, 16, 59, 51, 71, 92, 70, 58, 93, 50, 118, 45, 110, 76, 114, 54, 9, 31, 127, 94, 6, 83, 17, 111, 21, 96, 74, 105, 125, 18, 79, 3, 36, 72, 42, 84, 82, 124, 122, 108, 12, 85, 89, 102, 78, 53, 77, 57, 56, 48, 97, 30, 35, 99, 91, 100, 4, 52, 98, 49, 69, 123, 81, 80, 34, 15, 95, 121, 38, 5, 13, 113, 47, 66, 87, 120, 107, 37, 11, 2, 112, 43, 29, 86, 55, 7, 103, 27, 41, 90, 46, 22, 104, 88, 14, 23, 26 } } } } }, 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 { "39", "1 -0.87", "10 -0.15", "11 0.62", "12 -0.15", "13 0.51", "14 0.41", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.14", "2 -0.62", "20 -0.15", "21 -0.15", "22 0.16", "23 -0.15", "24 -0.15", "26 0.14", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.62", "30 0.17", "31 0.14", "39 0.15", "4 -0.62", "40 0.15", "43 0.15", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.14", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.14" } }, { 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 { "9", "1 1 donor", "1 4 acceptor", "3 1 2 14 cation", "3 2 3 11 cation", "3 5 8 9 hydrophobe", "6 15 19 20 21 23 24 rings", "6 2 3 11 14 18 22 rings", "6 4 25 27 28 29 30 rings", "6 6 7 10 12 16 17 rings" } } }, count { heavy-atom 31, 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 } } }