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Showing structure for CHEM043861: Bromobutide
53079 -OEChem-10101915203D 40 40 0 1 0 0 0 0 0999 V2000 2.2330 2.6491 0.2043 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 0.6648 -1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 -0.7694 0.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 -0.0088 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 -1.3855 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 0.7087 0.4930 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4245 -1.5025 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7566 0.5801 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 0.0712 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 0.2243 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 -0.3597 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 -2.4314 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 -2.0962 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 0.7662 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 -0.6101 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 1.6990 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1125 0.3228 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1027 1.4773 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 0.6190 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 -1.0801 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 -2.0202 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -2.0254 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 -1.6227 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 1.6039 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6749 0.5855 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 -0.0120 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -0.4529 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -0.3930 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 1.1056 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 -3.1830 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 -1.9646 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 -2.9557 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -2.6689 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -1.4106 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 -2.8265 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 0.9533 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 -1.5034 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 2.5950 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9258 0.1479 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9061 2.2023 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53079 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 29 16 55 54 56 70 3 6 69 37 42 59 57 60 36 64 66 32 38 4 8 30 35 10 33 49 27 13 43 24 20 28 47 19 12 39 52 65 18 31 50 21 15 58 45 51 61 17 40 25 7 9 5 53 2 11 63 14 41 67 46 34 26 48 22 44 68 23 62 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.23 10 0.57 11 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 20 0.37 3 -0.73 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 5 0.44 6 0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 hydrophobe 1 2 acceptor 1 3 donor 3 5 12 13 hydrophobe 4 4 7 8 9 hydrophobe 6 11 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000CF5700000001 > <PUBCHEM_MMFF94_ENERGY> 60.9908 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18129933490949255591 11552529 35 14562824282343688217 12500047 106 18261672666226226418 12507560 14 18270673156916039830 12633257 1 18115570643870729608 128620 24 12391511992465601848 12916748 109 18342741810315413497 13583140 156 18040999570071633563 14004511 7 18413390916777898353 14144814 61 18411420605110564946 14178342 30 17824536607341035834 15295992 7 18338527412421923417 15309172 13 17603303735076780419 15375358 24 18059855086797853194 15775835 57 18336827502999636145 16945 1 18409456890059544770 17349148 13 12751242514913726540 17492 89 18271803570396544630 18186145 218 18201442462759708217 192875 21 18202277000717706185 200 152 14117800214864747071 20279233 1 17775291586235709046 20300324 65 17846773014610919653 20510252 161 18119532295607650139 20645477 70 17131843027954298742 21069387 34 15625956308845784700 21524375 3 18409167680210704687 22094290 62 18409168813739368000 23184049 59 18187928335151107836 23402539 116 17989196058407241309 23558518 356 17752770404984758562 23559900 14 17988924462192797906 23566358 27 8862672355859761672 25 1 18338237055373495283 2838139 119 17387387105292916869 34934 24 18410005546952486280 351380 180 18271801324296914213 4028521 119 18341607101499510837 474 4 18339645547059386977 57812782 119 16917065555454012308 6049 1 18122925362641755762 69090 78 18272364278365669023 6992083 37 17749395904983172159 74978 22 18336269045428915304 7832392 63 18409447029094298856 81228 2 17534910989546424371 9709674 26 18270965747057434446 9971528 1 18272087172104142220 9981440 41 17690827283057311248 > <PUBCHEM_SHAPE_MULTIPOLES> 365.52 8.29 2.38 1.2 2.24 0.06 -0.17 2.6 -0.75 -0.26 0.47 0.02 -0.28 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 732.05 > <PUBCHEM_SHAPE_VOLUME> 222.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043861: Bromobutide
