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Showing structure for CHEM008232: Triazamate
86306 -OEChem-10091909263D 43 43 0 0 0 0 0 0 0999 V2000 1.0903 -1.2583 0.1353 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3657 -2.7175 1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 0.2548 -0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -1.9190 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 -0.6654 0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 0.4049 0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 1.0830 0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 -2.3151 -0.3164 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 2.8167 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 1.4206 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 3.5669 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5788 3.0411 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 3.6619 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 -0.2264 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 -1.9844 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 -0.0422 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7644 -3.6623 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 -1.4999 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 -0.7151 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0933 -0.2161 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 0.9716 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 4.6098 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 3.5642 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 3.0696 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8375 4.1053 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 2.5480 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 2.6184 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 3.6628 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 4.7033 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 3.2345 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 0.6196 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 0.5371 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -4.2258 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2578 -4.1850 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 -3.6006 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 -0.8412 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4516 -2.1501 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7212 -0.9149 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2219 -0.8664 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3158 -0.7817 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0696 0.6473 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 1.5577 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8959 1.6410 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 86306 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 28 45 74 43 78 16 72 48 44 64 5 31 63 61 40 14 26 71 2 23 19 76 68 22 38 58 62 52 54 32 25 33 47 35 6 8 36 57 84 86 21 59 55 12 13 53 29 4 67 75 17 42 41 82 46 30 20 69 70 49 18 56 73 3 27 60 80 37 9 83 50 7 34 51 85 79 65 77 24 81 39 66 15 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.29 10 0.34 14 0.24 15 0.64 16 0.29 17 0.3 18 0.3 19 0.66 2 -0.57 20 0.28 3 -0.43 4 -0.57 5 0.56 6 -0.71 7 -0.57 8 -0.66 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 4 acceptor 3 6 7 10 cation 4 9 11 12 13 hydrophobe 5 5 6 7 10 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0001512200000001 > <PUBCHEM_MMFF94_ENERGY> 49.4531 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18194685006335772947 10595046 47 18335139822051056170 10670039 82 18336277842466748948 11045515 52 18189047762959032159 11056379 131 18340778091381129750 11101153 10 18192156108544319940 11265709 11 18265618856424006515 11315181 36 17894914079403895726 12107183 9 17830164715744110914 12788726 201 18335693966403974290 13631057 29 18411699928657001674 14508225 48 18338788039595717565 14790565 3 17765157167881732777 15042514 8 18410018710995866371 15463212 79 18114742612434971728 15778101 99 18340211791680173920 16087824 20 18410575055986015925 17539 30 18340758313088022943 17844677 252 18411709794671380924 19427546 20 18408604772890575500 20101258 96 18337683021487428745 20238998 120 18270962470429735521 20286276 3 18268156357847902326 20645477 56 18337678490676908160 21049683 271 17829616406737667127 21236236 1 18412263926313190452 21304303 172 18130232653123381499 21426921 1 18411702084408629442 21524375 3 17902238810397101377 23227448 37 18337955593292697628 23402539 116 18410290345538071487 23557571 272 18272936011806902572 23558518 356 18261121725001936442 23559900 14 18266448983397265824 266924 87 18410285883109651735 283562 15 18408602573756965923 4214541 1 18338518543657062000 5104073 3 18334574604359963802 532947 4 17548697838460728536 53917941 68 18189606168789730997 5486654 2 18269269067946887689 5969126 39 18271517705962614350 633830 44 17409649848458415933 68521 5 18410854390850383023 77188 2 18123189275782191797 7808743 9 18336826382245586080 81228 2 18410018732243622185 9709674 26 18270966726494821790 > <PUBCHEM_SHAPE_MULTIPOLES> 398.49 11.41 4.81 0.9 27.76 1.91 -0.07 -1.62 -2.05 -8.26 0.22 -0.62 0.33 -0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 784.313 > <PUBCHEM_SHAPE_VOLUME> 244.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008232: Triazamate
