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Showing structure for CHEM042889: tramazoline
72141 -OEChem-09282122593D 42 43 0 1 0 0 0 0 0999 V2000 -2.4273 3.1048 -0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 0.5214 -0.6868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3538 1.7937 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 1.8850 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 -0.7737 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 0.4529 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 -1.5400 -1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 -1.1389 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 -0.1957 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 1.0422 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 -2.7256 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 -2.3247 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -3.1180 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4269 3.0997 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 3.2519 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 -0.2582 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 0.9797 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 0.3294 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 -4.3862 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 0.6349 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 1.7665 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 2.6889 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 1.0060 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 1.8999 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 -1.2449 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 -0.5326 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 -0.6562 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 1.5424 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 -3.3361 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 -2.6199 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 2.1702 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 3.9261 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.2802 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 3.2853 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 4.1962 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4439 2.4314 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 -0.7650 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 1.4333 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 0.2797 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 -5.2191 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -4.3179 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1656 -4.6091 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 12 2 0 0 0 0 8 26 1 0 0 0 0 9 16 1 0 0 0 0 9 27 1 0 0 0 0 10 17 2 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72141 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 15 17 19 13 7 16 5 18 14 9 12 6 20 10 2 11 8 21 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.81 10 -0.15 11 -0.15 12 -0.15 13 -0.14 14 0.27 15 0.27 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 0.29 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 37 0.15 38 0.15 39 0.15 4 0.27 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 6 5 7 8 11 12 13 rings 6 6 9 10 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000119CD00000001 > <PUBCHEM_MMFF94_ENERGY> 56.4943 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 16700312351544230795 11646440 116 18341625862665434739 116883 192 18267865158357507484 121448 382 18340754954292111837 12293681 4 18266167517364223295 12363563 72 17974566111344273690 12532896 13 18339635625342080932 12549972 3 17988629793182186154 12553582 1 17764312034692940582 12788726 201 18189622811408038578 13052359 8 18408318874234589309 13134695 92 17617928579687595151 13140716 1 18194683906586086337 136203 1 18337951293787392737 13681431 1 17543916066680917877 13955234 65 17618506476544217113 14178342 30 18334845139749087306 14468879 13 16984576729468293808 14863182 85 17973747795768189453 14866123 147 18336821988082936514 14955137 171 16969150817585425812 15885798 251 18120941864977125555 15906896 17 18334581243340321871 1813 80 17837789076619713078 20361792 2 17978794837248748534 20567600 347 18120657933627008253 20600515 1 17320392993680296552 21041028 32 17976822309077362943 21344244 78 17408252812009544267 21524375 3 18124591981440416532 22956985 138 17320986335133878755 23419403 2 17261927223072047175 23557571 272 18267854172258516340 23558518 356 18267847527638706652 23598288 3 17969528015800037500 298252 57 16987137345709311276 3091708 16 9128224140546305257 3380486 145 17479148204691343214 404807 78 18113886184083967421 458136 41 17833568798720691697 57672749 33 17187281816537943960 5845 1 8790303590987291485 59755656 520 18265324024056755788 6138700 20 17402899921444193902 633830 44 17771343076265946692 6442390 28 18267598913762349649 7364860 26 17475230202570096477 81228 2 18336540624595468540 81539 233 17901949638812999437 9981440 41 16984294155143563608 > <PUBCHEM_SHAPE_MULTIPOLES> 386.03 6.31 5.03 1.35 7.07 0.13 -0.12 -1.53 -0.37 -9.35 -0.85 0.01 0.15 0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 807.377 > <PUBCHEM_SHAPE_VOLUME> 219.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042889: tramazoline
