PC-Compounds ::= { { id { id cid 69357455 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 21, 24, 23, 25, 6, 9, 11, 10, 12, 13, 7, 10, 26, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 14, 15, 35, 36, 16, 37, 38, 17, 39, 40, 41, 42, 43, 44, 45, 18, 46, 19, 20, 21, 47, 22, 48, 23, 23, 49, 50, 51, 52, 53, 54, 55 }, order { 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 26, parity any, type tetrahedral }, planar { left 14, ltop 11, lbottom 39, right 17, rtop 18, rbottom 46, parity any, 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, 52, 53, 54, 55 }, conformers { { x { { 14166, 10, -4 }, { -33708, 10, -4 }, { -57201, 10, -4 }, { 27658, 10, -4 }, { 31369, 10, -4 }, { 30343, 10, -4 }, { 45125, 10, -4 }, { 51123, 10, -4 }, { 40111, 10, -4 }, { 27827, 10, -4 }, { 1547, 10, -3 }, { 20964, 10, -4 }, { 33538, 10, -4 }, { 3309, 10, -4 }, { 24563, 10, -4 }, { 21031, 10, -4 }, { -7838, 10, -4 }, { -20755, 10, -4 }, { -21188, 10, -4 }, { -32545, 10, -4 }, { -33411, 10, -4 }, { -44766, 10, -4 }, { -452, 10, -2 }, { -21215, 10, -4 }, { -6877, 10, -3 }, { 24135, 10, -4 }, { 50309, 10, -4 }, { 45984, 10, -4 }, { 6051, 10, -3 }, { 53064, 10, -4 }, { 40947, 10, -4 }, { 39978, 10, -4 }, { 33833, 10, -4 }, { 17375, 10, -4 }, { 10956, 10, -4 }, { 20247, 10, -4 }, { 37118, 10, -4 }, { 41692, 10, -4 }, { 3796, 10, -4 }, { 18035, 10, -4 }, { 34878, 10, -4 }, { 23119, 10, -4 }, { 23262, 10, -4 }, { 1775, 10, -3 }, { 12618, 10, -4 }, { -7844, 10, -4 }, { -11863, 10, -4 }, { -32386, 10, -4 }, { -53508, 10, -4 }, { -23348, 10, -4 }, { -16417, 10, -4 }, { -14639, 10, -4 }, { -77403, 10, -4 }, { -68454, 10, -4 }, { -70382, 10, -4 } }, y { { 36264, 10, -4 }, { -20012, 10, -4 }, { -7028, 10, -4 }, { 17805, 10, -4 }, { -19317, 10, -4 }, { 3799, 10, -4 }, { 3929, 10, -4 }, { 14747, 10, -4 }, { 25207, 10, -4 }, { -5646, 10, -4 }, { 24258, 10, -4 }, { -25413, 10, -4 }, { -27351, 10, -4 }, { 16138, 10, -4 }, { -39702, 10, -4 }, { -27807, 10, -4 }, { 1968, 10, -3 }, { 12659, 10, -4 }, { -505, 10, -4 }, { 19173, 10, -4 }, { -7157, 10, -4 }, { 1252, 10, -3 }, { -644, 10, -4 }, { -2594, 10, -3 }, { 344, 10, -4 }, { 1208, 10, -4 }, { -5645, 10, -4 }, { 7069, 10, -4 }, { 18758, 10, -4 }, { 10765, 10, -4 }, { 32318, 10, -4 }, { 30804, 10, -4 }, { -2178, 10, -4 }, { -4798, 10, -4 }, { -25028, 10, -4 }, { -19922, 10, -4 }, { -37446, 10, -4 }, { -22877, 10, -4 }, { 7769, 10, -4 }, { -43116, 10, -4 }, { -40501, 10, -4 }, { -46699, 10, -4 }, { -33584, 10, -4 }, { -17969, 10, -4 }, { -32883, 10, -4 }, { 28311, 10, -4 }, { -5423, 10, -4 }, { 29437, 10, -4 }, { 18201, 10, -4 }, { -36103, 10, -4 }, { -20699, 10, -4 }, { -26906, 10, -4 }, { -6256, 10, -4 }, { 3026, 10, -4 }, { 9044, 10, -4 } }, z { { -1113, 10, -4 }, { 7832, 10, -4 }, { 6, 10, -2 }, { 2385, 10, -4 }, { -2258, 10, -4 }, { 6017, 10, -4 }, { 10069, 10, -4 }, { 1179, 10, -4 }, { 659, 10, -4 }, { -5741, 10, -4 }, { 1297, 10, -4 }, { 6065, 10, -4 }, { -14317, 10, -4 }, { 3274, 10, -4 }, { 9764, 10, -4 }, { -22932, 10, -4 }, { -3246, 10, -4 }, { -2224, 10, -4 }, { 2366, 10, -4 }, { -5851, 10, -4 }, { 3332, 10, -4 }, { -4888, 10, -4 }, { -295, 10, -4 }, { 11333, 10, -4 }, { -3305, 10, -4 }, { 14641, 10, -4 }, { 9103, 10, -4 }, { 20554, 10, -4 }, { 51, 10, -2 }, { -8846, 10, -4 }, { 8955, 10, -4 }, { -8743, 10, -4 }, { -14262, 10, -4 }, { -8953, 10, -4 }, { 1625, 10, -4 }, { 15522, 10, -4 }, { -12059, 10, -4 }, { -20154, 10, -4 }, { 10098, 10, -4 }, { 17879, 10, -4 }, { 13365, 10, -4 }, { 1476, 10, -4 }, { -31986, 10, -4 }, { -26404, 10, -4 }, { -18138, 10, -4 }, { -9868, 10, -4 }, { 4826, 10, -4 }, { -9438, 10, -4 }, { -7876, 10, -4 }, { 1481, 10, -3 }, { 1967, 10, -3 }, { 2628, 10, -4 }, { -1954, 10, -4 }, { -13921, 10, -4 }, { 3151, 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 "04224F8F00000001" }, { 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 { 802941, 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 { 30451, 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 { "10616163 171 18192150614468154209", "108634 29 18334303062825411458", "11421498 54 17418100897278222888", "114674 6 18408042901127095186", "11488393 25 18129117649596509302", "12107183 9 17910119006260788697", "12166972 35 10809332343665667772", "12553582 1 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81 18114178631848018288", "314173 41 18409453544343370020", "3298306 158 18339927120445675692", "33824 294 18412259532746496816", "3680242 22 18188203204531493098", "4093350 32 17775008960292295343", "4280585 95 18050288064532149910", "463206 1 18198336449980569839", "57359948 33 17603862261409112253", "59755656 215 18407759256917541269", "6433294 58 18408321055898848610", "6823239 73 18340774737006279622", "9709674 26 18410013234463943477" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48692, 10, -2 }, { 1234, 10, -2 }, { 444, 10, -2 }, { 116, 10, -2 }, { 1436, 10, -2 }, { 191, 10, -2 }, { -46, 10, -2 }, { -21, 10, -2 }, { -25, 10, -2 }, { -496, 10, -2 }, { -1, 10, -2 }, { -86, 10, -2 }, { 115, 10, -2 }, { 164, 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 { 998465, 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 { 2846, 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, 13, 5, 69, 20, 87, 11, 57, 59, 68, 47, 53, 73, 117, 122, 110, 114, 45, 48, 26, 36, 42, 17, 112, 67, 75, 76, 10, 104, 43, 34, 83, 4, 84, 30, 32, 49, 52, 63, 70, 29, 9, 12, 40, 96, 115, 66, 118, 102, 3, 23, 107, 108, 95, 37, 18, 7, 58, 14, 124, 77, 56, 54, 61, 72, 15, 64, 93, 44, 121, 21, 27, 71, 39, 41, 35, 101, 62, 24, 113, 74, 127, 128, 2, 50, 86, 103, 8, 65, 28, 125, 79, 25, 46, 6, 16, 51, 33, 55, 91, 38, 120, 100, 82, 129, 89, 78, 105, 109, 94, 123, 119, 80, 106, 90, 22, 111, 81, 60, 19, 85, 126, 31, 97, 98, 116, 92, 99, 88 } } } } }, 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 { "26", "1 -0.57", "10 0.27", "11 0.62", "12 0.27", "13 0.27", "14 -0.14", "17 -0.18", "18 0.03", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 0.08", "24 0.28", "25 0.28", "3 -0.36", "39 0.15", "4 -0.66", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "6 0.3", "9 0.3" } }, { 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 { 1, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "5 4 6 7 8 9 rings", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }