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Showing structure for CHEM043756: mebhydroline
5233035 -OEChem-10101915153D 42 45 0 1 0 0 0 0 0999 V2000 -2.9960 -2.1590 0.5626 N 0 3 2 0 0 0 0 0 0 0 0 0 0.0694 0.2414 -0.8696 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -0.6336 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 -0.6380 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 0.0472 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 -2.6638 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 -2.0961 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 1.4106 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 1.5049 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 -2.8542 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 -0.0961 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 2.5787 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 2.7136 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -0.4807 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 3.7931 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 3.8573 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 -1.8092 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2245 0.4981 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -2.1658 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 0.1417 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3745 -1.1903 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 -2.4034 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 -0.3587 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9984 -0.3916 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9689 -2.3452 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 -3.7574 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 -2.3232 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 -2.6009 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 -2.4786 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9878 -2.6395 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 -3.9264 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 0.7579 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1062 -0.9044 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 2.5445 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 2.7891 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 4.6965 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 4.8124 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -2.5868 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1388 1.5362 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 -3.2041 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 0.9003 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1559 -1.4683 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M CHG 1 1 1 M END > <PUBCHEM_COMPOUND_CID> 5233035 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 7 10 9 6 2 8 5 11 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.96 10 0.5 11 0.4 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 0.45 3 0.68 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.33 40 0.15 41 0.15 42 0.15 5 -0.18 6 0.5 7 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 cation 1 1 donor 1 2 cation 5 2 4 5 8 9 rings 6 1 3 4 5 6 7 rings 6 14 17 18 19 20 21 rings 6 8 9 12 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 004FD98B00000001 > <PUBCHEM_MMFF94_ENERGY> 50.9504 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.699 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18125139569409196042 1100329 8 17402047194325862932 11265709 11 18338518646177302847 11370993 70 17763456215008713704 11578080 2 17750216157764075140 11640471 11 12391503175082379010 12553582 1 18268434701160003518 12633257 1 18059013874186923680 12788726 201 18263380181756097274 12824470 246 17749379378028339786 13004483 165 18339346522588134211 13083527 12 18124873710078426461 13140716 1 18410576167010687785 138480 1 15600610001429488929 13965767 371 17769974235970820371 14022347 108 18052292679786649079 14081887 123 18341882000896843066 14178342 30 18263916641000226426 14223421 5 18342455907459581150 14420673 8 17690558590404913370 14787075 74 17970912391381465058 14790565 3 17400931189639431933 15042514 8 18337676304416968827 15375462 189 18191590958786635286 15420108 30 17269762695171385285 15475509 35 17390524235226594563 16110190 28 17324910466627982066 16945 1 18342466940745307237 17780758 139 18118380879785613290 19591789 44 16680349824678534052 20510252 161 18128816339479319009 21344244 78 17985270918140033323 21421861 104 18121517992132551009 21524375 3 17551787023753141285 21650355 55 18410288090664007408 21731228 192 17763744291239278040 22182313 1 16094903227862465389 23184049 29 18410294700892943766 23366157 5 17687186808905518085 23402539 116 18199451191762948325 23419403 2 17973136681597564157 23558518 356 18052250696243628999 23559900 14 18198921214294239390 2748010 2 17473859150625918125 3091708 16 9062907656593330201 3187 122 18194936699935179824 352729 6 18196380225426360645 392239 28 18123174969441340800 394222 165 17336490982256469307 4058900 60 17183079466602945577 4340502 62 17765721217995563217 5104073 3 18266159653764440554 58807428 26 17546453280093779897 7097593 13 18051695735193238783 7364860 26 17835808869089058661 81228 2 18339366253588426693 90316 7 18412270527551349907 9709674 26 18126842703639349134 9841814 1 18050871080166440315 > <PUBCHEM_SHAPE_MULTIPOLES> 422.21 6.88 4.58 1.11 4.88 3.17 -0.08 -5.72 3.15 -4.19 0.59 0.31 -0.24 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 927.843 > <PUBCHEM_SHAPE_VOLUME> 230.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043756: mebhydroline
