PC-Compounds ::= { { id { id cid 55963500 }, 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 { f, f, 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, 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, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 18, 22, 14, 15, 32, 33, 12, 13, 15, 20, 27, 47, 20, 26, 10, 11, 14, 35, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 16, 17, 18, 19, 20, 21, 23, 22, 44, 25, 45, 24, 24, 46, 48, 26, 49, 50, 28, 29, 30, 51, 31, 52, 32, 53, 32, 54, 34, 55, 56, 57, 58, 59 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 57014, 10, -4 }, { 37694, 10, -4 }, { 41312, 10, -4 }, { -9571, 10, -4 }, { -4812, 10, -3 }, { 5803, 10, -4 }, { -2715, 10, -3 }, { -32359, 10, -4 }, { 20012, 10, -4 }, { 15581, 10, -4 }, { 11826, 10, -4 }, { 14267, 10, -4 }, { 10388, 10, -4 }, { 34695, 10, -4 }, { -571, 10, -3 }, { 41228, 10, -4 }, { -14057, 10, -4 }, { 52218, 10, -4 }, { 36324, 10, -4 }, { -24494, 10, -4 }, { -11529, 10, -4 }, { 42407, 10, -4 }, { 58303, 10, -4 }, { 53398, 10, -4 }, { -19403, 10, -4 }, { -29601, 10, -4 }, { -32439, 10, -4 }, { -39694, 10, -4 }, { -30449, 10, -4 }, { -44963, 10, -4 }, { -35718, 10, -4 }, { -42975, 10, -4 }, { -41005, 10, -4 }, { -4323, 10, -3 }, { 18468, 10, -4 }, { 5744, 10, -4 }, { 22337, 10, -4 }, { 15765, 10, -4 }, { 1761, 10, -4 }, { 10127, 10, -4 }, { 2398, 10, -3 }, { 2007, 10, -3 }, { 3642, 10, -4 }, { 27902, 10, -4 }, { -3459, 10, -4 }, { 66859, 10, -4 }, { -26612, 10, -4 }, { 58132, 10, -4 }, { -17614, 10, -4 }, { -36027, 10, -4 }, { -41324, 10, -4 }, { -24759, 10, -4 }, { -50608, 10, -4 }, { -34152, 10, -4 }, { -30197, 10, -4 }, { -44721, 10, -4 }, { -53907, 10, -4 }, { -39688, 10, -4 }, { -3799, 10, -3 } }, y { { 8467, 10, -4 }, { -42245, 10, -4 }, { 9468, 10, -4 }, { 3888, 10, -3 }, { -38054, 10, -4 }, { 23859, 10, -4 }, { 13362, 10, -4 }, { 22636, 10, -4 }, { -673, 10, -4 }, { 9193, 10, -4 }, { 842, 10, -4 }, { 23468, 10, -4 }, { 15382, 10, -4 }, { 835, 10, -4 }, { 31768, 10, -4 }, { -8307, 10, -4 }, { 31763, 10, -4 }, { -3946, 10, -4 }, { -21245, 10, -4 }, { 22849, 10, -4 }, { 41057, 10, -4 }, { -29822, 10, -4 }, { -12524, 10, -4 }, { -25461, 10, -4 }, { 4115, 10, -3 }, { 31816, 10, -4 }, { 365, 10, -4 }, { -4474, 10, -4 }, { -7709, 10, -4 }, { -17385, 10, -4 }, { -2062, 10, -3 }, { -25457, 10, -4 }, { -47787, 10, -4 }, { -6145, 10, -3 }, { -10689, 10, -4 }, { 5993, 10, -4 }, { 9009, 10, -4 }, { -5062, 10, -4 }, { -3075, 10, -4 }, { 2986, 10, -3 }, { 27705, 10, -4 }, { 19328, 10, -4 }, { 15852, 10, -4 }, { -25079, 10, -4 }, { 48267, 10, -4 }, { -9126, 10, -4 }, { 1733, 10, -3 }, { -32141, 10, -4 }, { 48301, 10, -4 }, { 3147, 10, -3 }, { 1716, 10, -4 }, { -4195, 10, -4 }, { -21101, 10, -4 }, { -26483, 10, -4 }, { -45894, 10, -4 }, { -47697, 10, -4 }, { -63872, 10, -4 }, { -61656, 10, -4 }, { -6919, 10, -3 } }, z { { 3762, 10, -4 }, { 10594, 10, -4 }, { -17538, 10, -4 }, { -17432, 10, -4 }, { -3146, 10, -4 }, { -8208, 10, -4 }, { -4391, 10, -4 }, { 16797, 10, -4 }, { -14536, 10, -4 }, { -25383, 10, -4 }, { -1677, 10, -4 }, { -20115, 10, -4 }, { 2855, 10, -4 }, { -11819, 10, -4 }, { -8169, 10, -4 }, { -2028, 10, -4 }, { 3903, 10, -4 }, { 5373, 10, -4 }, { -267, 10, -4 }, { 5803, 10, -4 }, { 13932, 10, -4 }, { 8898, 10, -4 }, { 14537, 10, -4 }, { 16298, 10, -4 }, { 25392, 10, -4 }, { 2633, 10, -3 }, { -4082, 10, -4 }, { -14968, 10, -4 }, { 7117, 10, -4 }, { -14655, 10, -4 }, { 7432, 10, -4 }, { -3454, 10, -4 }, { 4487, 10, -4 }, { -164, 10, -3 }, { -18721, 10, -4 }, { -29081, 10, -4 }, { -34017, 10, -4 }, { 6643, 10, -4 }, { -3672, 10, -4 }, { -27983, 10, -4 }, { -17361, 10, -4 }, { 6156, 10, -4 }, { 11428, 10, -4 }, { -5932, 10, -4 }, { 12931, 10, -4 }, { 20298, 10, -4 }, { -13734, 10, -4 }, { 23433, 10, -4 }, { 33339, 10, -4 }, { 35066, 10, -4 }, { -23754, 10, -4 }, { 15684, 10, -4 }, { -23163, 10, -4 }, { 16437, 10, -4 }, { 4458, 10, -4 }, { 14793, 10, -4 }, { -1884, 10, -4 }, { -12, 10, -1 }, { 4038, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0355EF6C00000001" }, { 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 { 110889, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50748, 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 { "10074138 170 18130239146960952537", "10622 236 18259701198627712594", "10842051 180 18123457539630014764", "10928967 22 17681278750757055138", "114674 6 17188983852538292737", "11534866 41 16613644653873277035", "11552529 35 18268708321031692368", "12422481 6 17539993683661608720", "12977781 61 18046311302045728540", "14950920 106 18055904395580394576", "15250474 111 18335140835183309610", "15320291 9 18262233322499534682", "19315092 285 18120378919465962351", "20775530 9 18270125750502010557", "4017518 198 17470718910445458670", "42626532 9 16914564085508380012", "463206 1 18264210390592951691", "50080093 196 18114182978176061850", "59025328 239 17386000728061141052", "613672 6 18131355249799642375", "6609424 69 13583587569957026119", "6697151 62 17843674707377637559", "6700243 42 16375198918834641407", "86090 222 16394108478358262883" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65261, 10, -2 }, { 1254, 10, -2 }, { 75, 10, -1 }, { 218, 10, -2 }, { 1053, 10, -2 }, { 521, 10, -2 }, { -3, 10, -2 }, { 1582, 10, -2 }, { -286, 10, -2 }, { -1049, 10, -2 }, { -305, 10, -2 }, { 2, 10, -1 }, { -21, 10, -1 }, { -416, 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 { 1413206, 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 { 3558, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 114, 87, 128, 111, 28, 74, 52, 60, 56, 108, 133, 69, 100, 24, 64, 76, 112, 104, 113, 99, 16, 77, 53, 127, 59, 95, 94, 58, 105, 101, 37, 47, 34, 81, 55, 4, 126, 107, 19, 85, 118, 50, 88, 68, 23, 98, 44, 30, 80, 29, 71, 102, 122, 110, 41, 35, 10, 123, 32, 131, 7, 89, 31, 106, 38, 92, 66, 86, 20, 21, 51, 83, 90, 82, 103, 121, 5, 132, 49, 45, 134, 78, 117, 97, 75, 119, 70, 130, 84, 26, 61, 96, 72, 25, 116, 33, 6, 15, 93, 27, 2, 63, 9, 13, 120, 65, 40, 22, 3, 12, 124, 8, 129, 39, 73, 109, 14, 48, 79, 11, 91, 125, 17, 115, 42, 67, 57, 18, 36, 62, 46, 54, 43 } } } } }, 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 { "42", "1 -0.19", "12 0.3", "13 0.3", "14 0.42", "15 0.54", "16 0.09", "17 0.09", "18 0.19", "19 -0.15", "2 -0.19", "20 0.41", "21 -0.15", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 0.1", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.66", "7 -0.6", "8 -0.62", "9 0.06" } }, { 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 { 92, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 7 donor", "1 8 acceptor", "6 16 18 19 22 23 24 rings", "6 27 28 29 30 31 32 rings", "6 6 9 10 11 12 13 rings", "6 8 17 20 21 25 26 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 8 } } }