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Showing structure for CHEM042813: nicocodeine
5463872 -OEChem-10101914443D 54 59 0 1 0 0 0 0 0999 V2000 -0.0137 0.7010 1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -0.9167 0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 3.3970 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7279 -2.7799 -0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 -1.3836 0.2984 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.2492 1.1304 0.4964 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 -0.6748 0.8059 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3006 -1.7632 -0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6755 -1.3305 -0.8052 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4446 -0.6932 1.3405 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9461 -0.6038 1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 0.6306 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 0.0423 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 -0.4559 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 1.0298 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 -1.5464 0.4975 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2157 -2.0102 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 1.3796 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 -1.8899 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 -1.2657 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 2.3023 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 2.6415 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 3.1091 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -1.6493 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 4.6927 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0961 -0.8842 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 -1.4477 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 0.3805 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4171 -0.7071 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3688 0.5656 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 -2.7202 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -2.0924 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 -1.0773 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -1.5254 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 0.2254 2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -0.1658 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 0.5061 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 0.5823 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 -0.6510 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 -2.5040 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -2.3152 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7935 -2.0921 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 -0.2610 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2573 -1.9807 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 -1.5086 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 2.6689 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 4.0842 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 5.3315 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 5.1600 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 4.6250 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2526 -2.4475 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 0.8827 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3426 -1.1129 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2591 1.1841 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 24 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 28 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5463872 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 11 17 10 12 16 6 18 4 9 7 13 3 5 14 15 8 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.36 10 0.28 12 -0.14 13 0.14 14 0.27 15 -0.14 16 0.42 17 -0.29 18 0.08 19 -0.29 2 -0.43 20 0.27 21 -0.15 22 0.08 23 -0.15 24 0.63 25 0.28 26 0.09 27 -0.15 28 0.16 29 -0.15 3 -0.36 30 0.16 4 -0.57 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.81 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 7 0.14 8 0.14 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 5 1 7 10 12 18 rings 6 12 15 18 21 22 23 rings 6 5 7 8 9 11 14 rings 6 6 26 27 28 29 30 rings 6 7 8 10 16 17 19 rings 6 7 8 9 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 00535F4000000002 > <PUBCHEM_MMFF94_ENERGY> 117.3974 > <PUBCHEM_FEATURE_SELFOVERLAP> 57.943 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 15591844746885338923 10764073 3 17771876524426129072 10930396 42 18194655212827552106 10940486 97 18129094709448214022 11646440 116 18272939310668600147 116883 192 18340213977079867516 12156800 1 17980226109087621172 12166972 35 18201435913330071731 12293681 4 18188220831283153355 12422481 6 18128816330989552850 12633257 1 18334852831819418439 12788726 201 18261673658421584160 13004483 165 18336533933748779370 13583140 156 17894634768932960603 13590594 115 18261116240043836713 14028597 1 17604697873282520074 14068700 675 18411421674879623060 14117953 113 18341046316837296269 14294032 229 18051422772821181912 14790565 3 17616815878458709732 15163728 17 16229448743665577756 15183329 4 18411705383223120343 15210252 30 18261121802010505460 15238133 3 18260547814069981343 15849732 13 18273210915642094382 1601671 61 18413389821603552751 16087824 20 18265616477466344349 16993089 31 16485586308876679270 17349148 13 18131072636561658603 18681886 176 18341888636358032443 21033648 144 18042957860716375423 21033648 29 17560221609578778347 21285901 2 17987529129796344974 21304253 335 18269265928040431808 21860390 5 18339361967564422069 221357 26 18335135397933989829 22149856 69 17845383314288839131 23559900 14 18343295994694809963 24893992 56 18260265236520844315 3004659 81 18334013895324428781 3052486 1 18190460446058380380 340366 18 18342737476799348935 345986 75 17533750772755818234 4340502 62 9583517620790090362 513532 50 17988086719889303332 57527295 17 17897738788857660114 57527452 28 17060624395052594558 58260988 647 14057830549142777440 5895379 119 18201733820619859873 6086070 43 17970880389870683263 653340 110 18125718989612689697 7164475 11 18264493884372225924 7495541 125 18113622334735615547 8509985 295 18334571352136329183 9981440 41 17185023411418310753 > <PUBCHEM_SHAPE_MULTIPOLES> 583.95 11.77 3.74 1.35 15.65 5.05 -0.14 -4.99 0.83 -0.04 0.75 -1.27 -0.06 -0.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 1317.519 > <PUBCHEM_SHAPE_VOLUME> 302.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042813: nicocodeine
