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Showing structure for CHEM060941: 5-Fluoro SDB-005
124519691 -OEChem-09192616483D 49 52 0 0 0 0 0 0 0999 V2000 1.9137 5.0515 0.1530 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -0.4707 0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0881 -2.0949 -0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 -0.4498 1.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -0.3111 1.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 0.3532 1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 1.5595 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 2.4811 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 -1.3742 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -1.8770 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7809 3.6706 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -1.1811 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 -1.8029 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 -2.8627 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7384 4.5822 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3941 -2.7841 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 -1.3208 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -3.3067 -1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 0.2725 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 -0.5478 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 0.1551 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2719 -1.4704 1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 1.2065 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 -0.7789 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4619 0.9754 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6575 -1.5857 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 2.0133 -1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 1.8979 -1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 -0.2994 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 0.6894 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 1.2091 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8057 2.1252 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 2.8392 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 1.9309 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 4.2454 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 3.3168 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 -1.4006 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0613 -3.2804 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 4.0518 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 5.4409 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 -3.1463 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 -4.0689 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7104 -2.1025 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 1.3274 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4714 -0.8862 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5457 0.9024 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 -2.3041 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 2.7325 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3712 2.5265 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 124519691 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 47 12 73 54 70 40 50 34 6 35 57 14 27 71 41 67 49 5 74 61 24 37 30 60 21 43 51 64 66 53 44 10 7 42 25 52 68 55 65 9 15 4 31 62 11 45 13 3 39 32 16 22 38 17 69 36 19 72 2 56 48 33 28 63 18 8 29 20 58 46 59 23 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.34 12 0.2 13 -0.15 14 -0.15 15 0.34 16 -0.15 17 0.81 18 -0.15 2 -0.23 20 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 37 0.15 38 0.15 4 0.31 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.71 6 0.26 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 acceptor 1 5 acceptor 5 4 5 9 10 12 rings 6 19 20 21 22 24 26 rings 6 19 21 23 25 27 28 rings 6 9 10 13 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 076C050B00000001 > <PUBCHEM_MMFF94_ENERGY> 63.799 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.566 > <PUBCHEM_SHAPE_FINGERPRINT> 12236239 1 15647348394223131971 12403259 415 18337112272369464707 12596602 18 13913189841727032341 12616971 3 16773796953183734411 13583140 156 18261670372682678763 14251764 38 18335413561169713705 15081414 286 18412547604619219336 151778 21 18196655313924137880 15806764 133 18336558118007665243 15961568 22 17896041107890657884 16988056 13 18340484470326726332 17349148 13 16414908626588654439 17844677 252 18201444623481614635 20645477 70 18059570243997772058 21033648 29 18337947896642555763 21065201 7 17968102975806238563 21365058 113 18197519362770329126 21792961 116 18195540190744895254 21857420 4 18192710047561383252 21860390 5 18411972543010848468 23557571 272 18114753642143336279 23559900 14 18335704884337362811 3298306 158 18264489670556407508 341906 21 17458626666531465095 345986 75 12973871598681669975 46194498 28 18410581703297671138 50150288 127 11611606662639784068 5081480 168 18057626312098334948 5281201 14 18341054012411121510 57724786 102 18342469127284626705 6086070 43 18189607259506040043 6823239 73 18187649068093731020 > <PUBCHEM_SHAPE_MULTIPOLES> 547.25 12.41 5.02 1.75 9.93 6.6 0.06 0.96 0.71 -8.15 2.07 0.37 -0.47 4.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 1198.48 > <PUBCHEM_SHAPE_VOLUME> 297.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060941: 5-Fluoro SDB-005
