PC-Compounds ::= { { id { id cid 53811839 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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, 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 11, 14, 17, 38, 17, 18, 21, 43, 21, 10, 12, 14, 13, 18, 36, 13, 27, 12, 15, 16, 17, 28, 14, 29, 30, 31, 32, 33, 34, 35, 19, 20, 21, 37, 22, 23, 24, 39, 25, 40, 26, 41, 26, 42, 44 }, order { single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 10, above 1, top 13, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 11, bottom 17, below 28, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 10, bottom 14, below 29, parity any, type tetrahedral }, tetrahedral { center 19, above 18, top 20, bottom 21, below 37, parity any, type tetrahedral } }, 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 }, conformers { { x { { -25381, 10, -4 }, { -23716, 10, -4 }, { -5776, 10, -3 }, { -38688, 10, -4 }, { 15644, 10, -4 }, { 49797, 10, -4 }, { 37516, 10, -4 }, { -25294, 10, -4 }, { 4618, 10, -4 }, { -15375, 10, -4 }, { -40139, 10, -4 }, { -39304, 10, -4 }, { -8754, 10, -4 }, { -19971, 10, -4 }, { -38878, 10, -4 }, { -52878, 10, -4 }, { -44856, 10, -4 }, { 15864, 10, -4 }, { 28718, 10, -4 }, { 34599, 10, -4 }, { 38872, 10, -4 }, { 30883, 10, -4 }, { 43708, 10, -4 }, { 36279, 10, -4 }, { 49105, 10, -4 }, { 4539, 10, -3 }, { -9655, 10, -4 }, { -4417, 10, -3 }, { -9152, 10, -4 }, { -29943, 10, -4 }, { -4756, 10, -3 }, { -38427, 10, -4 }, { -61763, 10, -4 }, { -53803, 10, -4 }, { -53176, 10, -4 }, { 589, 10, -3 }, { 26289, 10, -4 }, { -61596, 10, -4 }, { 23777, 10, -4 }, { 46654, 10, -4 }, { 33381, 10, -4 }, { 56171, 10, -4 }, { 56241, 10, -4 }, { 49584, 10, -4 } }, y { { 1689, 10, -4 }, { 23005, 10, -4 }, { -4178, 10, -4 }, { -16156, 10, -4 }, { 8456, 10, -4 }, { 18789, 10, -4 }, { 28093, 10, -4 }, { 311, 10, -3 }, { 12488, 10, -4 }, { 1018, 10, -4 }, { -541, 10, -3 }, { 875, 10, -4 }, { 1411, 10, -3 }, { 14856, 10, -4 }, { -20705, 10, -4 }, { -1093, 10, -4 }, { -7491, 10, -4 }, { 9753, 10, -4 }, { 8555, 10, -4 }, { -5401, 10, -4 }, { 19431, 10, -4 }, { -15469, 10, -4 }, { -8131, 10, -4 }, { -28268, 10, -4 }, { -20928, 10, -4 }, { -30997, 10, -4 }, { -8201, 10, -4 }, { 10723, 10, -4 }, { 22437, 10, -4 }, { -24237, 10, -4 }, { -25423, 10, -4 }, { -24529, 10, -4 }, { -4884, 10, -4 }, { 9819, 10, -4 }, { -4955, 10, -4 }, { 13401, 10, -4 }, { 10186, 10, -4 }, { -9579, 10, -4 }, { -13474, 10, -4 }, { -513, 10, -4 }, { -3611, 10, -3 }, { -23066, 10, -4 }, { 25907, 10, -4 }, { -40964, 10, -4 } }, z { { -21663, 10, -4 }, { 16829, 10, -4 }, { 14866, 10, -4 }, { 1839, 10, -3 }, { -1621, 10, -3 }, { 9018, 10, -4 }, { -7596, 10, -4 }, { 4234, 10, -4 }, { 3811, 10, -4 }, { -6354, 10, -4 }, { -12788, 10, -4 }, { 1289, 10, -4 }, { -1843, 10, -4 }, { 8707, 10, -4 }, { -1302, 10, -3 }, { -20074, 10, -4 }, { 12371, 10, -4 }, { -3984, 10, -4 }, { 4183, 10, -4 }, { 2774, 10, -4 }, { 945, 10, -4 }, { 11685, 10, -4 }, { -7429, 10, -4 }, { 10392, 10, -4 }, { -8722, 10, -4 }, { 189, 10, -4 }, { -4907, 10, -4 }, { 1554, 10, -4 }, { -896, 10, -3 }, { -7752, 10, -4 }, { -8277, 10, -4 }, { -23288, 10, -4 }, { -14896, 10, -4 }, { -20568, 10, -4 }, { -30329, 10, -4 }, { 13861, 10, -4 }, { 14779, 10, -4 }, { 22101, 10, -4 }, { 19661, 10, -4 }, { -14592, 10, -4 }, { 17325, 10, -4 }, { -16688, 10, -4 }, { 7009, 10, -4 }, { -824, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03351A7F00000001" }, { 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 { 679236, 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 { 7514, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 14692573199776919710", "12107183 9 17840031740995729608", "12422481 6 17559970835328511647", "12553582 1 18118684306213267418", "12633257 1 16630528431720288657", "12788726 201 17775567563416975545", "13167823 11 18341898463248077528", "13533116 47 18411705391259225545", "13544653 18 18410852200522680645", "13690498 29 18194131724611516444", "13726171 33 16558204781981758776", "14910302 57 17095512964158824263", "15238133 3 14979686463778148882", "15250474 111 18201995530046408622", "15537594 2 18270972339631410046", "17349148 13 18060412495758225135", "17857418 61 18131062710512247494", "19377110 9 17989198274747548864", "193927 3 18339082584147405486", "20554085 129 15338565921514104611", "20645477 70 18336532868258831782", "20693207 138 17821452343659209262", "21421861 104 18130518456577722326", "22393880 68 17385718058788200234", "22907989 373 13262694616370538417", "235170 7 17385999593852034166", "23557571 272 16660645189266570701", "23559900 14 18113616794016618548", "23598288 3 17846493695423318997", "239999 70 18113620110258573640", "25222932 49 17770770522633387222", "3004659 81 18341038657992540654", "312423 11 18341341011090431624", "34797466 226 16805614701960919743", "46194498 28 16588604104639888766", "5104073 3 17418374722575203107", "5486654 36 18266746770670244994", "7970288 3 18052815845986067294", "960060 61 17604147022014873558", "9709674 26 18260827094471144224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49374, 10, -2 }, { 134, 10, -1 }, { 291, 10, -2 }, { 179, 10, -2 }, { 143, 10, -2 }, { 45, 10, -2 }, { -18, 10, -2 }, { 556, 10, -2 }, { 9, 10, -2 }, { -442, 10, -2 }, { 45, 10, -2 }, { 242, 10, -2 }, { 26, 10, -2 }, { -48, 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 { 1040835, 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 { 2792, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 237, 104, 10, 63, 227, 149, 58, 71, 212, 128, 25, 206, 97, 176, 77, 186, 190, 216, 191, 158, 86, 180, 107, 78, 150, 214, 228, 193, 199, 188, 61, 70, 210, 183, 230, 213, 235, 131, 73, 174, 148, 211, 181, 96, 159, 68, 117, 164, 64, 205, 127, 69, 38, 192, 2, 139, 175, 160, 232, 15, 122, 29, 109, 49, 179, 231, 136, 92, 54, 82, 225, 236, 81, 111, 217, 113, 171, 57, 48, 116, 220, 133, 207, 41, 115, 233, 34, 218, 144, 154, 198, 43, 161, 146, 162, 196, 102, 11, 105, 169, 53, 90, 134, 141, 87, 172, 101, 219, 12, 153, 112, 72, 170, 173, 201, 184, 3, 44, 209, 222, 85, 83, 76, 59, 142, 89, 31, 46, 67, 226, 94, 166, 200, 187, 98, 135, 106, 185, 234, 137, 121, 95, 30, 123, 8, 26, 99, 62, 204, 50, 202, 36, 56, 145, 42, 155, 208, 51, 108, 33, 35, 189, 66, 103, 124, 22, 147, 143, 88, 118, 4, 163, 21, 221, 138, 7, 177, 114, 20, 55, 229, 37, 93, 167, 65, 24, 178, 132, 13, 52, 126, 40, 140, 129, 32, 5, 100, 16, 195, 215, 27, 110, 18, 9, 39, 151, 14, 168, 194, 156, 157, 84, 74, 152, 17, 75, 47, 91, 203, 125, 165, 6, 197, 79, 45, 120, 28, 119, 223, 19, 60, 130, 182, 23, 80, 224 } } } } }, 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 { "32", "1 -0.45", "10 0.44", "11 0.23", "12 0.36", "13 0.28", "14 0.58", "17 0.66", "18 0.57", "19 0.27", "2 -0.57", "20 -0.14", "21 0.66", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.65", "36 0.37", "38 0.5", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "44 0.15", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.59", "9 -0.65" } }, { 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 { 68, 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 { "14", "1 19 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 11 15 16 hydrophobe", "3 3 4 17 anion", "3 6 7 21 anion", "4 8 10 13 14 rings", "6 20 22 23 24 25 26 rings", "7 1 8 10 11 12 13 14 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }