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Showing structure for CHEM022182: Propantheline
4934 -OEChem-09042101183D 57 59 0 0 0 0 0 0 0999 V2000 -0.6271 0.8245 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 -0.6459 -0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 0.3572 -1.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 0.1613 -0.3161 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.9247 -1.1030 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8239 1.2030 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7458 -0.1438 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 0.7195 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 -2.1121 -1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2869 -0.7155 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0087 2.4859 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 0.6354 1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 1.1195 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 0.1798 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 0.4558 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 -1.2592 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 1.1364 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1574 -1.5858 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 0.6763 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 -2.2932 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 2.5049 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -2.9222 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 1.5686 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 -3.6270 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 3.3943 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 -3.9411 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 2.9264 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -1.5493 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7650 1.4427 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.6301 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 -0.8532 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8365 0.9825 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2826 1.6289 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 -0.0005 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8019 -3.0377 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 -1.8256 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 -2.4191 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8669 -1.6413 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2913 -0.2664 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9006 -0.1213 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 3.2711 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 2.7454 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 2.8215 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5804 1.3965 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 0.4135 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7189 -0.2339 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 1.6556 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 1.7725 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 0.3388 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3768 -2.0641 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 2.8860 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 -3.1753 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 1.2108 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 -4.4202 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 4.4520 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -4.9792 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4214 3.6189 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 49 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M CHG 1 4 1 M END > <PUBCHEM_COMPOUND_CID> 4934 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 24 26 44 22 47 40 38 45 33 48 35 41 29 1 20 50 11 36 34 51 27 32 7 13 52 17 49 39 43 14 15 23 37 53 12 4 8 46 25 28 30 10 9 56 2 31 54 18 6 21 55 5 42 19 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.43 13 0.28 14 0.35 15 0.66 16 -0.14 17 -0.14 18 0.08 19 0.08 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -1.01 5 0.5 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.5 7 0.5 8 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 cation 3 5 9 10 hydrophobe 3 6 11 12 hydrophobe 6 16 18 20 22 24 26 rings 6 17 19 21 23 25 27 rings 6 2 14 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 0000134600000003 > <PUBCHEM_MMFF94_ENERGY> 136.5002 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.65 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18335700597806981528 10411042 1 17832429692259237362 10462674 125 10299252548922361093 10595046 47 18342175583645089957 10693767 8 18129673981026446622 11315621 136 18411697673219513766 11475781 23 16588844812810230703 12107183 9 17838060304057585481 12730499 353 18334871536201344272 12788726 201 17417263017825567769 13009979 54 17485655858077182978 13167823 11 18342457015566366287 13533116 47 18413383233899089735 1361 2 18192429890432782453 13631057 29 18055067920555722791 13692114 37 18125707131629971970 13726171 33 17274276035890585361 13955234 65 18409170983035235722 14528608 73 18339079397007508269 15250474 111 18272080591961232215 16993438 75 17827641670906976811 17349148 13 11602817995294243433 17809404 112 16588013620342170183 17818456 19 17628639648403727601 17844677 252 18339648837025752829 18681886 176 16988843895483125436 19319366 153 18341604979601083094 20645477 70 18334853887869592338 21049683 118 17905300164734395200 21054139 6 18270110339943256478 21796203 349 17903947472699630594 22393880 68 18342460330822397556 23516275 137 17486808326373215847 235170 7 17822279185346406535 23522609 53 17844832385563446033 23559900 14 18269261383585029723 238 59 18409736166445789546 239999 70 18344148085745673430 24771293 8 18270672083849742010 3737641 26 18336270037339936325 4073 2 18334864956633180699 484989 97 18192445262822244362 497634 4 18343584079826513085 5312544 6 18411980277840668942 5912855 24 18342747342903392627 6442390 28 18263643038539995340 8272917 22 18411144602038454640 9709674 26 18335703815032814291 > <PUBCHEM_SHAPE_MULTIPOLES> 533.06 13.08 4.24 1.27 14.59 2.25 -0.01 -3.23 -2.63 -6.19 0.5 1.26 0.05 -1.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 1136.196 > <PUBCHEM_SHAPE_VOLUME> 298.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022182: Propantheline
