PC-Compounds ::= { { id { id cid 51865777 }, 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, 60, 61, 62, 63, 64 }, element { s, 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, 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, h, h, h, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 24, 17, 28, 31, 30, 32, 8, 9, 10, 33, 11, 17, 47, 22, 24, 11, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 15, 16, 41, 42, 43, 44, 45, 46, 18, 48, 19, 49, 21, 20, 50, 20, 51, 52, 22, 53, 54, 23, 55, 25, 26, 27, 28, 56, 29, 57, 30, 30, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 12, below 34, parity clockwise, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -30649, 10, -4 }, { 17938, 10, -4 }, { -37099, 10, -4 }, { -63024, 10, -4 }, { 22515, 10, -4 }, { 22449, 10, -4 }, { -16514, 10, -4 }, { 34126, 10, -4 }, { 16901, 10, -4 }, { 25942, 10, -4 }, { 34761, 10, -4 }, { 47141, 10, -4 }, { 12908, 10, -4 }, { 13627, 10, -4 }, { 50904, 10, -4 }, { 55385, 10, -4 }, { 1496, 10, -3 }, { 6291, 10, -3 }, { 67392, 10, -4 }, { 71155, 10, -4 }, { 2526, 10, -4 }, { -1024, 10, -3 }, { -16409, 10, -4 }, { -27373, 10, -4 }, { -36544, 10, -4 }, { -32398, 10, -4 }, { -49555, 10, -4 }, { -41263, 10, -4 }, { -5842, 10, -3 }, { -54274, 10, -4 }, { -23648, 10, -4 }, { -76132, 10, -4 }, { 14994, 10, -4 }, { 32307, 10, -4 }, { 24145, 10, -4 }, { 78, 10, -2 }, { 33737, 10, -4 }, { 29242, 10, -4 }, { 42544, 10, -4 }, { 37146, 10, -4 }, { 5947, 10, -4 }, { 21345, 10, -4 }, { 7819, 10, -4 }, { 15359, 10, -4 }, { 11363, 10, -4 }, { 4819, 10, -4 }, { 19455, 10, -4 }, { 44651, 10, -4 }, { 5292, 10, -3 }, { 6585, 10, -3 }, { 73798, 10, -4 }, { 80501, 10, -4 }, { 1916, 10, -4 }, { 3493, 10, -4 }, { -13354, 10, -4 }, { -2217, 10, -3 }, { -53486, 10, -4 }, { -68382, 10, -4 }, { -21945, 10, -4 }, { -16474, 10, -4 }, { -22065, 10, -4 }, { -8173, 10, -3 }, { -8145, 10, -3 }, { -7593, 10, -3 } }, y { { -31478, 10, -4 }, { -32704, 10, -4 }, { 29103, 10, -4 }, { 25364, 10, -4 }, { 5141, 10, -4 }, { -19707, 10, -4 }, { -18234, 10, -4 }, { 1316, 10, -4 }, { 18579, 10, -4 }, { 4291, 10, -4 }, { -13969, 10, -4 }, { 7345, 10, -4 }, { 18484, 10, -4 }, { 7452, 10, -4 }, { 20092, 10, -4 }, { 156, 10, -4 }, { -28724, 10, -4 }, { 25648, 10, -4 }, { 5712, 10, -4 }, { 18458, 10, -4 }, { -33201, 10, -4 }, { -30357, 10, -4 }, { -3886, 10, -3 }, { -17726, 10, -4 }, { -6585, 10, -4 }, { 605, 10, -3 }, { -846, 10, -3 }, { 16812, 10, -4 }, { 2301, 10, -4 }, { 14936, 10, -4 }, { 3017, 10, -3 }, { 22596, 10, -4 }, { -1666, 10, -4 }, { 4614, 10, -4 }, { 26413, 10, -4 }, { 20155, 10, -4 }, { 11555, 10, -4 }, { -5908, 10, -4 }, { -16993, 10, -4 }, { -1875, 10, -3 }, { 2674, 10, -3 }, { 20274, 10, -4 }, { 9233, 10, -4 }, { 4534, 10, -4 }, { 18157, 10, -4 }, { 1974, 10, -4 }, { -1721, 10, -3 }, { 25789, 10, -4 }, { -9696, 10, -4 }, { 35565, 10, -4 }, { 136, 10, -4 }, { 22786, 10, -4 }, { -2852, 10, -3 }, { -43986, 10, -4 }, { -48729, 10, -4 }, { 7032, 10, -4 }, { -18074, 10, -4 }, { 101, 10, -4 }, { 24083, 10, -4 }, { 27996, 10, -4 }, { 40604, 10, -4 }, { 32003, 10, -4 }, { 15537, 10, -4 }, { 19338, 10, -4 } }, z { { -10006, 10, -4 }, { -621, 10, -3 }, { 7149, 10, -4 }, { -2153, 10, -4 }, { -1855, 10, -4 }, { 12496, 10, -4 }, { 7113, 10, -4 }, { 6875, 10, -4 }, { 1826, 10, -4 }, { -16454, 10, -4 }, { 7728, 10, -4 }, { 2078, 10, -4 }, { 16419, 10, -4 }, { -24656, 10, -4 }, { 6313, 10, -4 }, { -6577, 10, -4 }, { 5022, 10, -4 }, { 1892, 10, -4 }, { -10996, 10, -4 }, { -6762, 10, -4 }, { 12463, 10, -4 }, { 5002, 10, -4 }, { -3936, 10, -4 }, { -277, 10, -4 }, { -748, 10, -4 }, { 3464, 10, -4 }, { -5413, 10, -4 }, { 3007, 10, -4 }, { -5867, 10, -4 }, { -1658, 10, -4 }, { 11774, 10, -4 }, { -7051, 10, -4 }, { -115, 10, -4 }, { 17124, 10, -4 }, { -56, 10, -3 }, { -4014, 10, -4 }, { -18919, 10, -4 }, { -18608, 10, -4 }, { 14842, 10, -4 }, { -1796, 10, -4 }, { 18281, 10, -4 }, { 23144, 10, -4 }, { 19324, 10, -4 }, { -35076, 10, -4 }, { -2483, 10, -3 }, { -21141, 10, -4 }, { 21873, 10, -4 }, { 13127, 10, -4 }, { -10349, 10, -4 }, { 5203, 10, -4 }, { -17768, 10, -4 }, { -10208, 10, -4 }, { 22357, 10, -4 }, { 14215, 10, -4 }, { -7113, 10, -4 }, { 6956, 10, -4 }, { -8576, 10, -4 }, { -9547, 10, -4 }, { 2072, 10, -3 }, { 379, 10, -3 }, { 14695, 10, -4 }, { -6765, 10, -4 }, { -581, 10, -4 }, { -17507, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031768B100000013" }, { 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 { 1008894, 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 { 50753, 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 { "10439779 11 18337381747106998984", "10864689 126 18341891888096759408", "11273773 38 18407759235580010684", "11513181 2 18130505215363069175", "12124843 1 18202280311968719349", "12788726 201 17703229512236097489", "13944108 23 18267300937294609688", "13947947 74 18272368659771109177", "14294032 229 18342178921019873683", "14394314 77 18410015408361915385", "14395042 24 17750525164657708083", "144659 178 18192153913462759556", "14765038 42 18058469658912847001", "14840074 17 17530965800054795268", "14931854 50 18343861100304718669", "15001296 14 18265331699442596147", "15198563 99 17839172266638245927", "15297060 5 18272937111730065291", "15351339 4 18412254017997823083", "15629462 23 16915685609202653648", "15980000 95 17615685134203511874", "16112460 7 18260825986759972074", "16993438 75 18115878570902625155", "18608769 82 18265058114374341923", "20511986 3 18187353333519759280", "21033648 144 18114175290811777375", "21279426 13 18342185492424694870", "21298829 104 18333730204582729565", "22393880 68 18271803587955500754", "23559900 14 18201429337656851857", "245318 6 18115039523735160311", "3493558 16 17686344570156892692", "5265222 85 18192719053653894044", "5283173 99 18269279126902089904", "54583773 228 18336537258839112717", "5776283 40 18340206422364906336", "6328613 192 18042689597380911484", "7288768 16 17894911845325232907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62984, 10, -2 }, { 1756, 10, -2 }, { 477, 10, -2 }, { 137, 10, -2 }, { 25, 10, -1 }, { 305, 10, -2 }, { 38, 10, -2 }, { -1651, 10, -2 }, { 442, 10, -2 }, { -38, 10, -1 }, { -9, 10, -1 }, { 82, 10, -2 }, { -11, 10, -2 }, { -66, 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 { 1310247, 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 { 362, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 19, 56, 37, 2, 33, 30, 1, 108, 83, 123, 109, 70, 60, 5, 45, 93, 94, 103, 126, 35, 8, 106, 3, 15, 75, 121, 31, 64, 76, 127, 91, 87, 122, 80, 101, 12, 63, 17, 79, 133, 20, 26, 51, 120, 71, 53, 68, 114, 125, 54, 59, 119, 81, 32, 107, 65, 40, 9, 98, 99, 55, 129, 49, 131, 117, 57, 92, 14, 132, 38, 135, 43, 74, 24, 77, 44, 97, 10, 116, 104, 48, 16, 110, 82, 89, 115, 134, 4, 113, 73, 25, 61, 69, 11, 130, 34, 128, 86, 47, 85, 72, 67, 7, 41, 28, 90, 66, 27, 96, 13, 137, 6, 23, 105, 112, 18, 46, 22, 124, 95, 62, 118, 42, 50, 84, 21, 39, 52, 111, 29, 78, 36, 58, 88, 102, 100, 136 } } } } }, 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 { "41", "1 -0.08", "10 0.5", "11 0.3", "12 -0.14", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.24", "22 0.05", "23 -0.11", "24 0.33", "25 0.05", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 0.08", "31 0.28", "32 0.28", "33 0.45", "4 -0.36", "47 0.37", "48 0.15", "49 0.15", "5 -0.96", "50 0.15", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.73", "7 -0.57", "8 0.65", "9 0.5" } }, { 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 { 12, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 1 7 22 23 24 rings", "6 12 15 16 18 19 20 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }