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Showing structure for CHEM022235: Levocabastine
54385 -OEChem-10221902173D 60 63 0 1 0 0 0 0 0999 V2000 -8.9699 -1.1313 -0.2581 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4240 -2.5264 0.7808 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -2.4875 -1.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.1364 0.1151 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.5535 3.1558 0.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 -0.2082 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 -0.4048 0.0011 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9235 0.2617 -1.1757 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4374 -0.1703 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 -0.1845 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 -0.5684 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 0.1877 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3128 0.4767 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 0.5329 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 -0.1245 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 0.1839 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 0.0657 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0133 1.8000 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 -1.9083 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 0.0795 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 2.0066 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 -0.1338 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6682 0.6882 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8459 0.5912 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5521 -0.8381 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3363 0.2927 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9955 1.1149 1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8294 0.9172 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1753 0.1813 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8816 -1.2481 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6932 -0.7384 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 -1.2948 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -0.0703 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 0.3925 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -1.2283 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 0.8747 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3691 -0.7449 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 -1.6563 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -0.2908 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 1.2517 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 -0.3749 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 0.1113 -2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1451 1.5609 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -1.2182 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 0.1852 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 0.7296 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 -0.8839 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0434 2.1423 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 2.2208 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6341 2.2367 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 -0.6201 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0676 0.8623 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4682 1.3123 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 -1.2605 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -3.4980 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9859 0.1382 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3809 1.6000 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8630 1.2489 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8081 0.5790 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2866 -1.9623 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 19 1 0 0 0 0 2 55 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 21 3 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 29 1 0 0 0 0 24 53 1 0 0 0 0 25 30 2 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54385 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 14 27 26 23 18 29 8 12 21 24 19 10 7 16 28 20 6 11 17 4 13 15 2 9 5 22 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.19 11 0.27 14 0.34 17 -0.14 19 0.66 2 -0.65 20 -0.14 21 0.36 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.19 4 -0.81 5 -0.56 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 7 0.2 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 19 anion 6 17 22 23 26 27 28 rings 6 20 24 25 29 30 31 rings 6 4 7 8 9 10 11 rings 6 6 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0000D47100000001 > <PUBCHEM_MMFF94_ENERGY> 90.7267 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.728 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18342734135061227362 10162869 55 18262231231239747559 10299344 5 15195570112650740817 10319688 140 17631461068709135110 10595046 47 18337954484937388401 106641 1 18341893030008881428 10674148 151 12247682669213423622 11089746 13 16515405179141263205 11135926 11 11815618527880315404 11181472 205 17702673125198309033 11315181 36 17967255308592080857 11719270 70 17603583028563870986 12166972 35 17489870444733717016 12236239 1 18187081720125239067 12516196 113 18113899355482872813 13073987 5 18339643339092703968 13533116 47 17846217705003969718 13835254 42 18340207367653466600 13914758 101 15502367916265585045 14068700 675 16660363688514834501 14117953 113 11314022461449229322 14118638 360 18341051826341060480 14170010 4 18409449202722290556 14251764 18 16515402980165363556 15142383 8 12612753519373619486 15183329 4 16660078911087846261 15419008 47 18201433683889578945 15461852 350 17240769501064955467 1577012 14 18336266734874011105 15840311 113 17917430978013893952 15849732 13 18413670231422969788 18335252 98 18413672413693857459 18365409 1 18128535049835536582 18608769 82 18059854012687414055 18681886 176 17968093174996200401 20105231 36 16415485973150581159 21130935 74 18113896009951457946 21150785 3 18411981368667156583 21267235 1 15339122342130461034 21792961 116 17417816110913023990 22224240 67 18187362160589909474 23516275 137 16486154862723789303 23522609 53 15194740041496200962 23559900 14 18113616824709176233 23569943 247 17608928682278801802 24771293 8 17313107432113786332 249057 3 18261673774464861023 3178227 256 11239998937196035500 32027 91 17390211638811290130 335352 9 16153428371786344590 34797466 226 17489871553309746492 3545911 37 13254797932032878733 3633792 109 17531241730619018973 4325135 7 18408604781390800127 4339292 15 16660935499977609763 4340502 62 18343584053898356214 5104073 3 18268149764507808496 59682541 35 17703791461720308555 59755656 520 14189569737447392845 6004065 56 18187086182496383716 9663363 56 18341891914630823729 > <PUBCHEM_SHAPE_MULTIPOLES> 608.99 24.08 1.8 1.43 12.67 0.13 -0.05 -1.28 0.83 -0.12 -0.09 -0.62 0.04 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1315.292 > <PUBCHEM_SHAPE_VOLUME> 332.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022235: Levocabastine
