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Showing structure for CHEM022091: Ipratropium bromide
657309 -OEChem-12252222483D 54 56 0 1 0 0 0 0 0999 V2000 -0.3182 -1.0981 -0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 -0.2755 1.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -3.2498 -0.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 0.4695 -0.2803 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6325 0.7716 0.9610 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4463 -1.0725 -0.2721 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1787 -0.2164 2.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 -1.4139 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1574 0.4617 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 -1.5439 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 0.9817 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -0.9900 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 1.1205 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8909 2.4809 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 0.6283 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -0.7030 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -0.8818 -0.6319 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2250 -2.3058 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 0.1812 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 -0.0708 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6944 1.3679 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6024 0.9042 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6483 2.3429 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 2.1110 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 1.8152 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 -1.5001 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -0.5178 2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 0.2402 2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 -1.5465 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 -2.3491 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 0.6727 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 1.1697 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -1.3046 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 -2.6410 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 0.4880 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 -1.6309 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 0.7582 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 0.8227 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 2.2059 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 2.8294 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5052 3.0868 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 2.7681 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8061 0.7637 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 1.3053 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 -0.4009 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 -0.7545 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0849 -2.4878 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 -2.5329 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6704 -0.9808 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9536 1.5581 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 -3.0937 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3415 0.7269 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6476 3.2833 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3439 2.8710 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 51 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 8 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 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 M CHG 1 4 1 M END > <PUBCHEM_COMPOUND_CID> 657309 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 105 23 45 98 51 7 92 101 50 17 74 65 104 73 48 8 57 103 75 81 63 82 94 46 67 79 25 88 77 85 52 14 34 91 19 102 11 4 44 100 42 66 84 68 3 55 93 86 36 49 96 18 39 76 37 64 70 54 32 38 99 58 89 97 95 24 56 31 6 72 78 20 40 71 22 59 12 2 9 13 83 41 27 87 53 33 80 60 90 47 43 16 35 15 10 5 61 62 21 29 69 28 30 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.43 11 0.5 12 0.28 13 0.5 16 0.66 17 0.2 18 0.28 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.68 4 -1.01 49 0.15 5 0.5 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 6 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 3 11 14 15 hydrophobe 6 19 20 21 22 23 24 rings 8 4 5 6 7 8 9 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 000A079D00000001 > <PUBCHEM_MMFF94_ENERGY> 94.0391 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.52 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18187937145210843753 10498660 4 18202285835697159440 105312 117 18272933817294704039 11405975 8 18335695018575989994 11595378 159 17023176089835648221 11796584 16 18131637790266092502 12107183 9 18119235178107138738 12390115 104 18272941505629048363 12403259 415 17846213418478356746 12596602 18 17095245796050609537 12616971 3 18186790371003176890 12788726 201 17059501716602949313 12892183 10 16733263448382524755 13544653 18 9367050186945445583 14251757 5 18343867731766015353 14341114 176 17458632172721710585 14848178 5 10087921869602895005 14849402 71 16444207463858939260 15183329 4 17775011145755344396 15210252 30 18412266159939823704 15238133 3 18271233946453387080 1601671 61 18412261744533503940 18186145 218 17632572777420785059 19377110 9 17604148228726441419 200 152 14045744824261138555 20645477 56 18412545410148958495 20645477 70 15913325827332643950 21033648 29 17703781569925186570 21421861 104 17897150352499629418 21756936 100 17967536812831534258 22393880 68 18272651294330239470 23402655 69 18412825793840037534 23557571 272 18059299863216486047 23559900 14 17917426463317606582 25122255 55 9079124374813664145 268830 7 17967520285992570726 312425 54 15647341788911642809 3472631 163 18412263947693432621 3545911 37 18201723959406317211 38570 142 16807324447290701550 439807 62 11743537900818944261 465052 167 8070018982619206032 5104073 3 18187640319076629058 542803 24 18333732416026351200 59682541 52 15697716987589802301 59755656 520 16988580008740695219 633830 44 17968090910915848450 7808743 9 18410291449444529389 8272917 22 18260266309556241410 90127 26 18187936044918162787 960060 61 15698283300280732116 > <PUBCHEM_SHAPE_MULTIPOLES> 471.32 13.99 2.52 1.36 4.21 0.4 0.22 -8.24 -0.3 1.48 -0.61 -0.89 -0.03 -0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 988.389 > <PUBCHEM_SHAPE_VOLUME> 266.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022091: Ipratropium bromide
