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Showing structure for FDB002924 (Wyerone)
131751104 -OEChem-09042103173D 33 33 0 0 0 0 0 0 0999 V2000 1.2789 -0.1761 0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 2.2227 0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6491 1.0184 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 0.2946 -1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6429 -1.4851 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 -0.1488 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 -2.2940 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 -1.4260 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -1.8903 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9728 -1.1337 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 1.1756 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 -1.5271 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5451 0.2515 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -1.2055 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 1.3548 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 0.0984 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 1.2308 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 1.2886 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 2.3512 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -3.3748 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 -1.7091 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 -2.8559 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0792 -1.2447 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7096 -1.8324 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5554 -1.4709 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2889 -2.5562 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 -0.8786 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6236 0.3540 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0895 -1.5962 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2754 2.3285 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 2.9859 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 2.7308 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0676 2.3739 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 16 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 14 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 17 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 15 2 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 17 18 3 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751104 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 94 42 24 48 33 68 27 95 50 57 56 14 53 4 77 10 28 8 97 85 72 12 51 15 78 83 32 43 26 76 7 64 61 41 92 23 36 5 3 52 37 87 71 91 81 17 29 59 84 73 62 38 22 69 45 88 34 35 90 80 2 30 19 44 60 63 96 18 47 39 11 74 67 21 55 58 49 70 46 6 16 89 66 75 86 9 93 82 54 79 13 98 40 31 65 99 20 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.28 10 0.14 11 0.76 13 -0.29 14 -0.14 15 -0.09 16 0.71 17 -0.1 18 -0.06 19 0.28 2 -0.57 20 0.15 21 0.15 22 0.15 28 0.15 29 0.15 3 -0.43 30 0.15 4 -0.57 5 0.09 6 0.05 7 -0.15 8 -0.15 9 -0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 4 acceptor 5 1 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 07DA5CC000000001 > <PUBCHEM_MMFF94_ENERGY> 26.0438 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.378 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 17967533441356241771 12403260 363 18263926545162844200 12616971 3 18262798454495633019 13583140 156 15574723512013646593 14251757 5 17845934151505661855 14251758 9 8790895094104816441 14251764 18 18187079543463329378 14251764 38 14707215413589037575 14528608 73 18409451383827140108 14767858 380 18338515364806380477 14787075 74 18410009944566454793 14790565 3 18412266133926465129 15196674 1 18410292489132557291 17834072 33 18411699872495151801 21709351 56 18115866291543080702 23402539 116 18339919329322597359 23559900 14 18049155566854031427 238078 22 18060137644217112049 329604 57 18188778361378567979 34797466 226 17775010089446772749 4325135 7 18411698781489114749 474 4 17603878814276178590 4990 188 17846219916821741612 5312544 6 18334576815519417594 5312625 73 18342175617456260841 537710 114 18409733919771718144 6034566 193 16664329785854188164 6913067 236 17894898655274548389 7495541 125 17774994687646277930 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 12.19 2.53 0.95 6.13 0.17 0.36 1.98 2.86 -1.08 -0.13 0.07 -0.17 -1.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 753.08 > <PUBCHEM_SHAPE_VOLUME> 211.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002924 (Wyerone)