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Showing structure for CHEM061042: 4-[4-(2-Fluorobenzyl)piperazino]-1H-indole
2729523 -OEChem-09192618203D 43 46 0 0 0 0 0 0 0999 V2000 -4.5614 -1.1440 -1.9316 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 0.7501 -0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 1.1048 -0.4826 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1231 -1.9705 0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -0.0343 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 2.0093 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 -0.1982 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 1.7802 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 0.9400 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 0.6283 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -0.6118 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 0.2922 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 1.7628 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 -0.6639 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 -1.9315 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 1.6809 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4661 0.4643 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0551 -2.7440 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 -0.7287 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 0.7221 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5651 -1.3282 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8368 0.1226 1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6608 -0.9025 1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 0.4840 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 -1.0281 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 2.4330 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 2.7398 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -0.8444 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 -0.7346 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 2.7557 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 1.1928 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.3632 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 1.9212 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 2.7363 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 -2.2623 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3306 2.5757 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5296 0.4015 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0671 -2.3087 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -3.8017 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 1.5284 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2068 -2.1261 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9138 0.4561 3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3775 -1.3686 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2729523 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 52 11 43 7 44 19 53 36 49 30 16 22 24 42 40 51 41 37 6 39 35 29 23 48 5 27 32 34 31 8 54 10 25 15 33 50 46 21 1 18 13 4 9 38 17 20 45 26 14 47 12 28 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.19 10 0.1 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.3 19 0.19 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.81 34 0.15 35 0.15 36 0.15 37 0.15 38 0.27 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 5 0.37 6 0.37 7 0.27 8 0.27 9 0.41 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 cation 1 3 cation 1 4 cation 1 4 donor 5 4 11 14 15 18 rings 6 10 11 13 14 16 17 rings 6 12 19 20 21 22 23 rings 6 2 3 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0029A63300000002 > <PUBCHEM_MMFF94_ENERGY> 65.8232 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.692 > <PUBCHEM_SHAPE_FINGERPRINT> 10912923 1 17632856451483918145 11552529 35 17559100198049598151 11595378 159 16773524278045984817 12107183 9 17626961771968139835 12236239 1 17132115753956058856 12422481 6 17916588626734925215 12596602 18 17275105058798558874 12623949 98 18271254832811328150 12633257 1 16630526250167195289 12730499 353 18410576215226096944 12892183 10 18272934907726397041 13073987 5 18272936015943523641 13103583 49 17560805416019319929 13167823 11 18131349704548326607 13533116 47 18272373087322403466 13544653 18 18335422357046081517 13583140 156 16773221895522008633 13685833 64 18187087278192832379 13782708 43 17968937475478217562 13914758 101 18272651209127414029 13955234 65 18343013416095581928 14251757 5 12975043751487618641 14252887 29 18334294271127420688 14341114 328 17275390910510324707 146900 427 17846493785902163792 14849402 71 17844802780269719272 15238133 3 15985105197942600082 15250474 111 17775272894132427287 15510800 12 17604724412081296491 15799311 1 18339659917624534814 15848702 151 18409168809523391961 15880784 105 18341897389764690675 16994733 274 14691423210479806210 17844677 252 18341334409393466249 17857418 61 18202277013834320439 17870717 6 16370444467288175627 1813 80 17748832912053873333 18222031 100 16805042929976023012 19377110 9 17846491556492169336 193927 3 17676497150543840693 19489759 90 15357688700294416489 20554085 129 15410618022352131711 21065198 48 17989208144429420313 21197605 99 18268431411410694370 21267235 1 18342179921962829742 21623969 137 18335139808438115266 21682296 61 18336268933649437555 220451 1 18131356335893292652 22224240 67 18270390711878315336 23522609 53 18123222089385886388 23559900 14 15719955873229714405 23569914 152 17181614435872631703 239999 70 17894630379265016768 25222932 49 17386277817987005610 3089732 80 18186807967215487947 312425 54 18340498798321262755 314173 85 17821449054104845741 314194 84 18411979199798453469 34797466 226 16371018428841437951 3633792 109 18341040836696032895 3663271 9 17917716824654876051 3737641 26 18196378017713378654 4340502 62 18059569231128515752 5104073 3 18339073770995873072 542803 24 16630527349235685408 5758199 1 18058445569069089232 > <PUBCHEM_SHAPE_MULTIPOLES> 451.11 14.96 2.23 1.33 5.58 0.6 0.08 5.69 3.9 -2.74 -0.45 2.11 -0.11 0.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 989.321 > <PUBCHEM_SHAPE_VOLUME> 245.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061042: 4-[4-(2-Fluorobenzyl)piperazino]-1H-indole
