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Showing structure for CHEM043548: bornaprine
30160 -OEChem-10101915093D 55 57 0 1 0 0 0 0 0999 V2000 0.0450 1.5546 -0.9431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 2.1581 1.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 0.1370 -0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 0.3945 1.2370 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1973 0.9857 -0.4161 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8570 0.4118 0.0076 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7683 1.5682 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 0.7820 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -0.7866 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -0.3879 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -0.8859 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 1.4781 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -1.7026 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -1.2833 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 -2.9163 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1996 -2.4970 -1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 2.5351 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -3.3135 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 1.8349 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 0.8051 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9646 0.9734 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 -1.1620 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3079 0.3181 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 -1.0013 1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 0.4740 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9108 1.5853 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.5358 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 1.6600 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 0.0316 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 1.7215 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4034 -0.8455 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 -1.7735 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 -1.1149 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7795 -0.3083 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -1.4123 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -0.6607 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 -3.5485 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -2.8016 -2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8256 3.2177 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 3.1398 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 -4.2562 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1196 2.5999 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 1.3257 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 1.2906 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 0.0668 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 1.9143 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 1.2631 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -1.7788 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 -1.7392 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3805 -0.0434 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5178 -0.5116 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1091 1.0519 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 -1.9991 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6033 -0.5217 2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 -0.4731 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 12 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 30160 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 8 86 95 59 80 43 17 26 25 56 14 10 29 51 64 53 3 62 68 7 85 96 33 44 87 88 69 48 16 41 61 70 82 5 73 71 23 92 81 83 28 94 9 78 37 24 50 63 76 6 45 21 47 90 36 42 32 1 52 12 19 13 93 18 58 79 27 65 39 34 74 60 31 38 46 89 91 30 4 20 35 15 75 40 54 55 57 22 77 49 84 67 72 66 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.43 11 -0.14 12 0.66 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.28 18 -0.15 2 -0.57 20 0.27 21 0.27 22 0.27 3 -0.81 35 0.15 36 0.15 37 0.15 38 0.15 41 0.15 6 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 cation 6 11 13 14 15 16 18 rings 7 4 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 000075D000000002 > <PUBCHEM_MMFF94_ENERGY> 71.7183 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18059025973922601982 10366900 7 18341609313724270425 10616163 171 18261110734227656841 10759866 29 17749118832701250684 10906281 52 18187663375057399613 11421498 54 16845297090488792763 11488393 25 17914630353676968646 11578080 2 16301753383747903606 12011746 2 18335138695899063327 12035758 1 18201997768214460730 12467345 10 16298959765272224430 12596599 1 17417820590379232613 12596602 18 16774075194366211961 12633257 1 17967536792042382801 12715332 25 18273205388224704750 13140716 1 18338795753515223269 13402501 40 18334013883141049585 13464513 79 18410855481951417893 13583140 156 17242140575238519716 13726171 33 17391681909206261181 14178342 30 18195811764845782032 14223421 5 18120933906396925269 14790565 3 18337679718621369253 14863182 85 18336839606106713551 15375358 24 18334014965499331197 15635459 17 18338804408042954487 1601671 61 18412268354044722936 16945 1 18264465413366317172 19591789 44 18411131403662093270 20028762 73 18059565944935995503 20261772 1 18411135882864434158 20567600 347 18336267851380891547 20905425 154 18191581956529719563 21197605 99 18196094563474195147 21421861 104 17977673008896855009 22224240 67 18272643571794496273 22956985 138 17901944141197364410 23557571 272 18041282050187223205 23559900 14 17902219023240000078 25222932 49 17604437413602238467 3052486 1 18262529211459408359 3383291 50 18129380394295182534 427121 178 18201715154570295126 465052 167 18186805776781692577 474229 33 18408885131260074580 59755656 215 18270970037745672166 6438718 38 17914890070369976014 81228 2 17907266074064842084 > <PUBCHEM_SHAPE_MULTIPOLES> 477.19 9.67 3.07 1.47 10.04 1.63 0.02 -2.66 2.38 0.13 -0.65 -0.07 0.37 0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 1006.509 > <PUBCHEM_SHAPE_VOLUME> 273.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043548: bornaprine
