PC-Compounds ::= { { id { id cid 59857953 }, 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 }, element { s, s, s, o, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 29, 31, 33, 35, 35, 35 }, aid2 { 19, 24, 25, 30, 31, 32, 21, 26, 43, 26, 27, 13, 35, 33, 34, 19, 21, 22, 20, 27, 40, 28, 17, 30, 44, 29, 32, 30, 33, 34, 46, 32, 50, 51, 20, 36, 21, 37, 23, 26, 24, 25, 38, 39, 41, 42, 28, 29, 31, 45, 34, 47, 48, 49 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 1, top 11, bottom 20, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 12, top 19, bottom 21, below 37, parity clockwise, type tetrahedral }, planar { left 13, ltop -1, lbottom 8, right 28, rtop 29, rbottom 27, parity opposite, type planar } }, 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 }, conformers { { x { { 923, 10, -3 }, { -34077, 10, -4 }, { 51099, 10, -4 }, { 13133, 10, -4 }, { -17431, 10, -4 }, { -2272, 10, -3 }, { 4986, 10, -3 }, { 60274, 10, -4 }, { -80152, 10, -4 }, { -90223, 10, -4 }, { 2971, 10, -4 }, { 32086, 10, -4 }, { 59752, 10, -4 }, { -55678, 10, -4 }, { 41346, 10, -4 }, { -5848, 10, -3 }, { -69074, 10, -4 }, { 34001, 10, -4 }, { 10973, 10, -4 }, { 23222, 10, -4 }, { 12787, 10, -4 }, { -10232, 10, -4 }, { -16276, 10, -4 }, { -878, 10, -3 }, { -31034, 10, -4 }, { -17514, 10, -4 }, { 44465, 10, -4 }, { 51786, 10, -4 }, { 49778, 10, -4 }, { -5133, 10, -3 }, { 55962, 10, -4 }, { 41268, 10, -4 }, { -72064, 10, -4 }, { -78074, 10, -4 }, { 69144, 10, -4 }, { 8991, 10, -4 }, { 28845, 10, -4 }, { -12463, 10, -4 }, { -1059, 10, -3 }, { 29171, 10, -4 }, { -34534, 10, -4 }, { -36795, 10, -4 }, { -22199, 10, -4 }, { -4946, 10, -3 }, { 62889, 10, -4 }, { -71807, 10, -4 }, { 69597, 10, -4 }, { 79191, 10, -4 }, { 65498, 10, -4 }, { 34223, 10, -4 }, { 28062, 10, -4 } }, y { { -6255, 10, -4 }, { -7188, 10, -4 }, { -41834, 10, -4 }, { 3542, 10, -3 }, { 37767, 10, -4 }, { 22834, 10, -4 }, { 77, 10, -2 }, { 1715, 10, -3 }, { 8941, 10, -4 }, { -15256, 10, -4 }, { 18473, 10, -4 }, { 10108, 10, -4 }, { 3277, 10, -4 }, { -22087, 10, -4 }, { -23233, 10, -4 }, { 1634, 10, -4 }, { -24497, 10, -4 }, { -45132, 10, -4 }, { 11548, 10, -4 }, { 1827, 10, -3 }, { 26391, 10, -4 }, { 16067, 10, -4 }, { 5023, 10, -4 }, { -604, 10, -3 }, { 2056, 10, -4 }, { 25645, 10, -4 }, { 5718, 10, -4 }, { -2478, 10, -4 }, { -17216, 10, -4 }, { -9144, 10, -4 }, { -25671, 10, -4 }, { -36195, 10, -4 }, { -275, 10, -4 }, { -14145, 10, -4 }, { 22624, 10, -4 }, { 14973, 10, -4 }, { 24701, 10, -4 }, { -1587, 10, -3 }, { -5072, 10, -4 }, { 7429, 10, -4 }, { -364, 10, -3 }, { 11373, 10, -4 }, { 44489, 10, -4 }, { -30083, 10, -4 }, { -23325, 10, -4 }, { -34257, 10, -4 }, { 33447, 10, -4 }, { 1848, 10, -3 }, { 20596, 10, -4 }, { -55074, 10, -4 }, { -42214, 10, -4 } }, z { { -14266, 10, -4 }, { 6492, 10, -4 }, { 10088, 10, -4 }, { 5962, 10, -4 }, { -2263, 10, -4 }, { 1423, 10, -3 }, { -17113, 10, -4 }, { 10498, 10, -4 }, { 329, 10, -3 }, { 244, 10, -3 }, { -6904, 10, -4 }, { -1972, 10, -4 }, { 12445, 10, -4 }, { 486, 10, -3 }, { -4982, 10, -4 }, { 4797, 10, -4 }, { 3888, 10, -4 }, { -10019, 10, -4 }, { -1684, 10, -3 }, { -10258, 10, -4 }, { -2067, 10, -4 }, { -4831, 10, -4 }, { -9824, 10, -4 }, { -17213, 10, -4 }, { -8653, 10, -4 }, { 3622, 10, -4 }, { -6345, 10, -4 }, { 3951, 10, -4 }, { 4156, 10, -4 }, { 5247, 10, -4 }, { 13126, 10, -4 }, { -2797, 10, -4 }, { 3816, 10, -4 }, { 3309, 10, -4 }, { 2013, 10, -3 }, { -27065, 10, -4 }, { -17144, 10, -4 }, { -14104, 10, -4 }, { -27975, 10, -4 }, { 7402, 10, -4 }, { -17337, 10, -4 }, { -8547, 10, -4 }, { 3058, 10, -4 }, { 5247, 10, -4 }, { 21086, 10, -4 }, { 3637, 10, -4 }, { 18667, 10, -4 }, { 18842, 10, -4 }, { 30248, 10, -4 }, { -8003, 10, -4 }, { -17711, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03915C2100000001" }, { 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 { 797179, 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 { 9329, 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 { "10 15 17632579391686387857", "10939801 23 18201438137970461552", "11578821 258 10159163614400321083", "117089 54 18193281797618378786", "12047536 79 18059294262194159340", "13533116 47 18334581234882178158", "13782708 43 17967816050874199183", "15064986 96 17416966111374286182", "15347590 135 18201147841626817600", "15475509 35 18411416237176577080", "15721738 202 18342736278661677202", "16728300 4 18266170643657322583", "17492 89 18265051328468016446", "1768 124 18410855477503904983", "19301679 30 18337389348745399372", "19841028 212 18114457860672962674", "22889206 1 17913764195990467728", "2838139 119 11743844607873079889", "3472631 163 9295287244279669672", "3886686 26 17548987654205632943", "4461854 278 18130499761425081374", "474113 269 18410851032903428135", "50009960 94 17825085036301031050", "5104073 3 18270677550794496360" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6509, 10, -1 }, { 2193, 10, -2 }, { 479, 10, -2 }, { 146, 10, -2 }, { 3387, 10, -2 }, { 248, 10, -2 }, { -12, 10, -2 }, { 1381, 10, -2 }, { 97, 10, -1 }, { -645, 10, -2 }, { 76, 10, -2 }, { -181, 10, -2 }, { -28, 10, -2 }, { 84, 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 { 1359687, 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 { 3702, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 117, 138, 216, 139, 144, 115, 44, 190, 91, 214, 208, 98, 197, 11, 151, 62, 122, 57, 79, 213, 186, 194, 196, 172, 212, 63, 55, 114, 178, 43, 209, 38, 100, 149, 86, 39, 184, 99, 128, 31, 187, 127, 137, 142, 112, 83, 177, 188, 10, 189, 206, 166, 110, 90, 52, 135, 116, 65, 40, 95, 107, 207, 143, 203, 5, 182, 106, 200, 192, 97, 211, 70, 34, 26, 49, 96, 150, 154, 118, 24, 120, 210, 171, 215, 134, 84, 191, 64, 60, 202, 71, 158, 121, 195, 145, 155, 205, 163, 78, 104, 148, 123, 53, 185, 89, 87, 119, 176, 170, 92, 46, 105, 165, 159, 133, 156, 50, 66, 146, 22, 80, 167, 113, 72, 131, 59, 147, 199, 77, 179, 164, 9, 175, 109, 141, 126, 153, 33, 129, 124, 193, 130, 23, 35, 75, 93, 27, 103, 58, 180, 168, 111, 61, 181, 37, 69, 125, 2, 54, 108, 67, 82, 201, 174, 88, 140, 160, 48, 102, 101, 30, 21, 157, 173, 169, 85, 94, 162, 204, 136, 132, 20, 183, 8, 32, 25, 16, 56, 161, 74, 42, 7, 47, 28, 15, 68, 51, 36, 18, 29, 12, 152, 3, 13, 45, 14, 198, 41, 6, 81, 19, 76, 4, 73 } } } } }, 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 -0.45", "10 -0.57", "11 -0.39", "12 -0.65", "13 -0.51", "14 -0.47", "15 -0.57", "16 -0.66", "17 -0.41", "18 -0.88", "19 0.44", "2 -0.37", "20 0.28", "21 0.58", "22 0.12", "23 -0.28", "24 0.37", "25 0.37", "26 0.71", "27 0.63", "28 0.54", "29 0.14", "3 -0.08", "30 0.64", "31 -0.11", "32 0.46", "33 0.78", "34 0.63", "35 0.28", "4 -0.57", "40 0.37", "43 0.5", "44 0.4", "45 0.15", "46 0.37", "5 -0.65", "50 0.4", "51 0.4", "6 -0.57", "7 -0.57", "8 -0.22", "9 -0.57" } }, { 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 { 96, 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 { "18", "1 10 acceptor", "1 12 donor", "1 13 acceptor", "1 14 donor", "1 16 donor", "1 17 donor", "1 18 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 15 18 32 cation", "3 5 6 26 anion", "4 11 19 20 21 rings", "5 3 15 29 31 32 rings", "6 1 11 19 22 23 24 rings", "6 14 16 17 30 33 34 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 84 } } }