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Showing structure for CHEM061081: 5-Fluoro AMB
119025812 -OEChem-09192619073D 52 53 0 1 0 0 0 0 0999 V2000 1.3929 -5.0368 0.6431 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 -0.0043 1.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 2.2765 0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 -0.8218 1.6081 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 0.2717 -1.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 0.4555 -0.5357 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 0.1533 -1.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 0.0237 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 0.5338 -0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9292 -0.6588 -1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -1.7716 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 1.3032 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 1.9040 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 -2.5727 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 1.1481 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 1.3475 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 0.7855 -2.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -1.4844 -1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 -3.6721 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 1.7507 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7498 -0.1757 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 3.0140 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 2.8563 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 3.4789 1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -4.4626 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5875 -0.6418 2.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1411 0.2174 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 1.5941 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -0.0850 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -1.0937 -2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 -1.3356 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1214 -2.4445 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 -1.9132 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -3.0155 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 -0.3098 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 0.5817 -3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 1.8655 -2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 0.4968 -3.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 -1.7655 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 -2.0567 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 -1.8011 -2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 -4.3554 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 -3.2350 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8174 1.2710 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 3.5124 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 3.2373 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 4.3367 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -3.8213 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -5.2602 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6562 -0.4232 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4544 -1.7256 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0882 -0.2466 3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 35 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 15 1 0 0 0 0 13 22 2 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 25 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 119025812 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 53 15 46 72 49 2 47 74 63 26 70 59 58 57 20 62 11 51 73 38 60 48 5 56 50 3 28 35 41 65 39 30 52 61 67 23 40 10 36 69 21 13 14 19 18 24 33 27 71 6 29 31 45 68 25 34 43 7 54 17 4 44 66 55 9 75 22 8 37 16 64 32 12 42 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.34 10 0.26 12 -0.15 15 0.2 16 0.72 2 -0.43 20 -0.15 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 0.34 26 0.28 3 -0.57 35 0.37 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 5 0.31 6 -0.73 7 -0.71 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 3 8 17 18 hydrophobe 5 5 7 12 13 15 rings 6 12 13 20 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0718309400000001 > <PUBCHEM_MMFF94_ENERGY> 37.9848 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.612 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 16973600476840144960 10090160 65 18199462349903853764 114674 6 18337686281731668250 11991303 11 17900262211309473812 12107183 9 17343812316832688633 12549972 3 18116141187089199909 12553582 1 18058174933613653991 12788726 201 17476090021005629214 13140716 1 17913768598743493072 13533116 47 18339376201318130075 14251757 17 17096660798474450435 14910302 57 17603590712370950799 15475509 35 18189919589991873203 16728300 4 16530340631333929745 18681886 176 16056597728740257724 20511986 3 17346317128811861225 20775530 9 17685495351884840594 21033650 10 15864639349222988637 21315759 227 17968949565188968843 21421861 104 18201729431099953944 21796203 349 18125181367250458386 22182313 1 17894344480445324927 235170 7 17240776072391221239 23557571 272 17676757734889710885 23559900 14 18113903740739440700 25147074 1 17131832101399566733 463206 1 18192711150598058515 469060 322 17826511364816901127 5104073 3 17417532539396421104 613672 6 17904468619862979138 633830 44 17487348280902779396 > <PUBCHEM_SHAPE_MULTIPOLES> 495.24 10.37 5.11 2.11 11.65 6.33 -0.49 0.37 1.37 -9.16 3.03 2.89 0.4 0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 1020.873 > <PUBCHEM_SHAPE_VOLUME> 286 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061081: 5-Fluoro AMB
