PC-Compounds ::= { { id { id cid 69950790 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, o, o, n, n, n, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 17, 34, 36, 35, 37, 13, 14, 17, 15, 20, 48, 17, 21, 53, 25, 29, 25, 30, 30, 68, 69, 11, 12, 15, 16, 13, 38, 39, 14, 40, 41, 42, 43, 44, 45, 46, 47, 18, 19, 22, 49, 23, 50, 25, 51, 52, 26, 27, 28, 24, 54, 24, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 31, 32, 31, 33, 34, 66, 35, 67, 35, 70, 71, 72, 73, 74, 75 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -59702, 10, -4 }, { 71781, 10, -4 }, { 81143, 10, -4 }, { -47817, 10, -4 }, { 1988, 10, -4 }, { -71378, 10, -4 }, { 32489, 10, -4 }, { 29164, 10, -4 }, { 45271, 10, -4 }, { -21529, 10, -4 }, { -3502, 10, -3 }, { -23575, 10, -4 }, { -4711, 10, -3 }, { -35323, 10, -4 }, { -10657, 10, -4 }, { -16665, 10, -4 }, { -59632, 10, -4 }, { -8974, 10, -4 }, { -19955, 10, -4 }, { 12331, 10, -4 }, { -84331, 10, -4 }, { -4572, 10, -4 }, { -15552, 10, -4 }, { -7861, 10, -4 }, { 25559, 10, -4 }, { -95157, 10, -4 }, { -8451, 10, -3 }, { -86895, 10, -4 }, { 44309, 10, -4 }, { 41044, 10, -4 }, { 4916, 10, -3 }, { 52155, 10, -4 }, { 61534, 10, -4 }, { 6447, 10, -3 }, { 69168, 10, -4 }, { 69443, 10, -4 }, { 85204, 10, -4 }, { -34779, 10, -4 }, { -36761, 10, -4 }, { -25691, 10, -4 }, { -14776, 10, -4 }, { -46739, 10, -4 }, { -55999, 10, -4 }, { -36417, 10, -4 }, { -3358, 10, -3 }, { -9407, 10, -4 }, { -13822, 10, -4 }, { 951, 10, -4 }, { -5998, 10, -4 }, { -25738, 10, -4 }, { 13769, 10, -4 }, { 9368, 10, -4 }, { -7133, 10, -3 }, { 1451, 10, -4 }, { -18071, 10, -4 }, { -4416, 10, -4 }, { -105139, 10, -4 }, { -93468, 10, -4 }, { -95184, 10, -4 }, { -94611, 10, -4 }, { -81486, 10, -4 }, { -77969, 10, -4 }, { -97162, 10, -4 }, { -85611, 10, -4 }, { -80331, 10, -4 }, { 48639, 10, -4 }, { 64828, 10, -4 }, { 55097, 10, -4 }, { 38759, 10, -4 }, { 59071, 10, -4 }, { 71702, 10, -4 }, { 76052, 10, -4 }, { 94952, 10, -4 }, { 86663, 10, -4 }, { 78374, 10, -4 } }, y { { -14618, 10, -4 }, { 20331, 10, -4 }, { -4544, 10, -4 }, { -2384, 10, -4 }, { -4636, 10, -4 }, { -4397, 10, -4 }, { 121, 10, -4 }, { -23705, 10, -4 }, { -3751, 10, -3 }, { 242, 10, -3 }, { 2493, 10, -4 }, { -7595, 10, -4 }, { 5953, 10, -4 }, { -3701, 10, -4 }, { -3179, 10, -4 }, { 16281, 10, -4 }, { -7647, 10, -4 }, { 17415, 10, -4 }, { 27682, 10, -4 }, { -9819, 10, -4 }, { -8946, 10, -4 }, { 2995, 10, -3 }, { 40218, 10, -4 }, { 41352, 10, -4 }, { -11251, 10, -4 }, { -3683, 10, -4 }, { -24268, 10, -4 }, { -3647, 10, -4 }, { -1084, 10, -4 }, { -24555, 10, -4 }, { -13595, 10, -4 }, { 10122, 10, -4 }, { -14736, 10, -4 }, { 9069, 10, -4 }, { -3372, 10, -4 }, { 27145, 10, -4 }, { -17678, 10, -4 }, { 9066, 10, -4 }, { -7578, 10, -4 }, { -17549, 10, -4 }, { -8988, 10, -4 }, { 16387, 10, -4 }, { 4797, 10, -4 }, { -11205, 10, -4 }, { 5884, 10, -4 }, { 3547, 10, -4 }, { -12914, 10, -4 }, { -11109, 10, -4 }, { 8895, 10, -4 }, { 27242, 10, -4 }, { -3061, 10, -4 }, { -19575, 10, -4 }, { 273, 10, -3 }, { 30837, 10, -4 }, { 49094, 10, -4 }, { 51109, 10, -4 }, { -6984, 10, -4 }, { -7197, 10, -4 }, { 7276, 10, -4 }, { -27987, 10, -4 }, { -28303, 10, -4 }, { -28701, 10, -4 }, { -5872, 10, -4 }, { 7234, 10, -4 }, { -8016, 10, -4 }, { 19947, 10, -4 }, { -24561, 10, -4 }, { -39812, 10, -4 }, { -45013, 10, -4 }, { 30598, 10, -4 }, { 20632, 10, -4 }, { 35846, 10, -4 }, { -16725, 10, -4 }, { -24156, 10, -4 }, { -22034, 10, -4 } }, z { { 18992, 10, -4 }, { 5686, 10, -4 }, { 13791, 10, -4 }, { 3208, 10, -4 }, { -12364, 10, -4 }, { 2097, 10, -4 }, { -12073, 10, -4 }, { -10694, 10, -4 }, { -523, 10, -4 }, { -9917, 10, -4 }, { -17646, 10, -4 }, { 1803, 10, -4 }, { -8881, 10, -4 }, { 10747, 10, -4 }, { -19369, 10, -4 }, { -5221, 10, -4 }, { 8792, 10, -4 }, { 6359, 10, -4 }, { -12554, 10, -4 }, { -21235, 10, -4 }, { 663, 10, -3 }, { 10608, 10, -4 }, { -8305, 10, -4 }, { 3276, 10, -4 }, { -14189, 10, -4 }, { -2862, 10, -4 }, { 6717, 10, -4 }, { 20785, 10, -4 }, { -5779, 10, -4 }, { -4416, 10, -4 }, { -163, 10, -3 }, { -3166, 10, -4 }, { 4942, 10, -4 }, { 3364, 10, -4 }, { 7424, 10, -4 }, { 17995, 10, -4 }, { 1761, 10, -3 }, { -264, 10, -2 }, { -21719, 10, -4 }, { -2372, 10, -4 }, { 8137, 10, -4 }, { -557, 10, -3 }, { -151, 10, -2 }, { 18647, 10, -4 }, { 15755, 10, -4 }, { -27962, 10, -4 }, { -23345, 10, -4 }, { -4569, 10, -4 }, { 12355, 10, -4 }, { -21711, 10, -4 }, { -29756, 10, -4 }, { -25287, 10, -4 }, { -5078, 10, -4 }, { 19603, 10, -4 }, { -14036, 10, -4 }, { 6573, 10, -4 }, { 22, 10, -3 }, { -13109, 10, -4 }, { -3149, 10, -4 }, { 8815, 10, -4 }, { -3021, 10, -4 }, { 14276, 10, -4 }, { 23933, 10, -4 }, { 21211, 10, -4 }, { 28362, 10, -4 }, { -6281, 10, -4 }, { 8072, 10, -4 }, { -1313, 10, -4 }, { -2539, 10, -4 }, { 18555, 10, -4 }, { 26498, 10, -4 }, { 18403, 10, -4 }, { 22508, 10, -4 }, { 8899, 10, -4 }, { 24984, 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 "042B5D4600000003" }, { 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 { 139903, 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 { 71226, 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 { "10 15 18409448111731967214", "10483366 6 13840265905672820697", "10930396 42 18336816563390704203", "11411753 29 17915474796150323822", "11828532 37 17677626426157848347", "12120059 9 18187646929912966667", "12202916 173 18408045126390152907", "12539747 91 18261384569238627765", "13811026 1 18408039594149768901", "14394314 77 18411139147783877911", "14840074 17 17775563156669929204", "15183329 4 8790889588057236542", "15188451 53 17385445414385530558", "15347590 135 18408882915252447434", "15392192 104 16773800307600692191", "15664458 105 18261401065912378545", "18393751 57 18060699498347751062", "20105231 36 18272379621007787814", "20721686 146 13686027462769150705", "21792934 111 18334575742067685693", "21792938 169 18122900091587001301", "23576562 1 10447057547907666587", "24771293 8 17704078391621678047", "3383291 50 17385732404675555083", "3711267 37 15123516929861368227", "4058900 60 9511196139872205797", "4112364 45 15267059289832964393", "5104073 3 18195807367410466626", "6126387 218 18409730648114024531", "9689198 14 13398632757687056167", "9962374 69 18270964682992449423" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71395, 10, -2 }, { 2805, 10, -2 }, { 374, 10, -2 }, { 18, 10, -1 }, { 1427, 10, -2 }, { 317, 10, -2 }, { 2, 10, -2 }, { -1449, 10, -2 }, { -1717, 10, -2 }, { -253, 10, -2 }, { -32, 10, -2 }, { 25, 10, -2 }, { -12, 10, -2 }, { 232, 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 { 1520856, 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 { 3958, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 62, 32, 49, 48, 51, 2, 35, 28, 53, 69, 23, 15, 37, 70, 44, 63, 79, 30, 74, 75, 58, 65, 7, 67, 20, 31, 54, 34, 80, 66, 43, 76, 10, 59, 33, 77, 19, 27, 14, 21, 26, 68, 24, 12, 1, 36, 29, 5, 42, 55, 71, 18, 40, 47, 41, 78, 81, 22, 39, 57, 72, 11, 64, 13, 60, 25, 50, 6, 73, 52, 9, 16, 38, 61, 8, 46, 56, 17, 45, 4 } } } } }, 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 -0.57", "10 0.14", "13 0.3", "14 0.3", "15 0.27", "16 -0.14", "17 0.69", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.41", "21 0.3", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.48", "29 0.31", "3 -0.36", "30 0.41", "32 -0.15", "33 -0.15", "34 0.08", "35 0.08", "36 0.28", "37 0.28", "4 -0.66", "48 0.36", "49 0.15", "5 -0.9", "50 0.15", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "6 -0.73", "66 0.15", "67 0.15", "68 0.4", "69 0.4", "7 -0.62", "8 -0.62", "9 -0.9" } }, { 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 { 112, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 9 donor", "3 7 8 25 cation", "3 8 9 30 cation", "4 21 26 27 28 hydrophobe", "6 16 18 19 22 23 24 rings", "6 29 31 32 33 34 35 rings", "6 4 10 11 12 13 14 rings", "6 7 8 25 29 30 31 rings" } } }, count { heavy-atom 37, 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 26 } } }