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Showing structure for BMDB0004634 (4-Chloromethandienone)
98521 -OEChem-09032120513D 50 53 0 1 0 0 0 0 0999 V2000 4.4200 2.2175 -0.5957 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2215 -0.7624 -0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 -0.4565 -1.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 -0.4619 0.1244 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9052 0.7667 -0.1917 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5426 0.7251 0.5120 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2321 -0.5540 0.0508 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1005 -0.0711 -0.6178 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0428 -1.7090 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 1.9472 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 -1.8318 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2287 1.4489 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -0.6415 0.6897 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2762 1.9906 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 -0.6406 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 1.9219 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 0.6854 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1108 -0.3428 -2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 -0.8770 2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -1.8330 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 0.7413 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5859 -1.7764 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 -0.4867 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 0.7855 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 0.6852 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3795 -0.4525 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9211 -1.6717 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 -2.6153 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 2.8343 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 2.2239 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 -2.0857 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -2.6878 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9519 1.6513 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 1.9957 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 2.8726 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 2.1343 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -0.7339 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 0.1958 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 -1.5502 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 1.9068 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1841 2.8523 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 0.1554 -2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 -1.4172 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 0.0012 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.8240 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 -0.1417 2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 -1.8657 2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 -2.8213 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0802 -1.7144 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 -2.6744 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 49 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 98521 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.14 13 0.28 16 0.14 17 -0.28 2 -0.68 20 -0.29 21 0.15 22 -0.14 23 0.54 3 -0.57 48 0.15 49 0.4 50 0.15 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 2 donor 1 3 acceptor 5 4 5 8 10 12 rings 6 13 17 20 21 22 23 rings 6 4 5 6 7 9 11 rings 6 6 7 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000180D900000001 > <PUBCHEM_MMFF94_ENERGY> 82.1047 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.619 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17967813868787959883 10498660 4 17676198061637185237 11796584 16 15195286438777421341 12011746 2 18408602556993204445 12236239 1 17967530134748381906 12403259 415 18187358823231729885 12553582 1 18341889688587550923 12670546 177 18410857642272293988 12788726 201 17985831428014239521 13140716 1 17905879628235532993 13224815 77 18113051636291485281 13583140 156 16877942758558156889 13944108 23 16316663710973316029 14713325 29 16161903631305825860 14790565 3 18267594498573392745 15196674 1 18411418393176195913 15209294 21 12396297032799511815 15238133 3 17969488334386219536 15536298 74 18272364287040103656 16752209 62 18340758244052106449 16945 1 18340481282843307441 17349148 13 16702303468550000029 1813 80 13830137183072031136 18186145 218 17676487207330384731 19862831 5 18411697673150253336 200 152 18060700576257421418 20645477 70 18413107264569234374 20775438 99 16980637291075511431 20871999 31 18411421674277866158 21267235 1 18341059553114125198 21637258 2 15625947478894132318 221357 26 18342173358635623005 22393880 68 18337100203236861509 22854114 59 7925910382964893404 231179 274 17530675524595110156 23227448 37 17969788672917102060 23402539 116 18271525299860146478 23493267 7 18040438780333917803 23559900 14 18201992244470169632 2838139 119 15937273234305425758 2871803 45 18408886235251402860 296302 2 14707211010856752027 3004659 81 18409450263531596996 3286 77 16271917216546937258 3323516 105 18412266155459414792 34934 24 18339918311794909456 350125 39 18340491076223752177 4028521 119 18187079555308825679 4280585 95 17408538242973297238 4340502 62 16588023515640560467 474 4 17386295393077511476 5104073 3 18410575067551951417 633830 44 18335133142775420351 960060 61 18343297067834896900 9709674 26 18269548493780469379 9981440 41 17685499041736358672 > <PUBCHEM_SHAPE_MULTIPOLES> 463.46 9.95 2.25 1.37 0.11 0.52 -0.15 0.54 4.06 -1.03 -0.04 0.26 -0.31 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 991.449 > <PUBCHEM_SHAPE_VOLUME> 258.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004634 (4-Chloromethandienone)
