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Showing structure for CHEM016742: Isopropamide
3775 -OEChem-09042101313D 59 60 0 0 0 0 0 0 0999 V2000 -0.1974 0.6454 -2.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 -0.2165 0.3701 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9060 -1.5082 -2.3906 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 0.3276 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 0.5813 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -1.6833 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 -0.4789 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 -0.1439 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -0.0661 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0137 2.0328 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4387 -0.0394 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 -2.5025 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 -1.7633 -1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -1.0000 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 1.3896 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 -0.2413 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 -0.8166 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 1.8899 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -1.9401 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 2.0761 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2588 -1.6526 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 3.1955 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 -2.7761 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 3.3817 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9759 -2.6323 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 3.9414 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 0.3680 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.3534 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2652 0.5612 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -2.0631 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -0.4750 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 -1.4405 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 -0.6694 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 -0.6093 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 0.8923 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 2.6002 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 2.5278 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 2.2087 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3013 0.5744 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 -0.0275 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6955 -1.0323 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -3.4254 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 -2.9798 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 -2.2639 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 -2.8167 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 -1.4601 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 -1.2464 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4923 -0.0929 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 1.3368 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 -2.1164 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 1.6746 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 -2.2858 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 -1.7171 -3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2685 -1.5465 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 3.6296 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 -3.5393 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 3.9618 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7665 -3.2844 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 4.9572 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 16 1 0 0 0 0 3 52 1 0 0 0 0 3 53 1 0 0 0 0 4 7 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 19 50 1 0 0 0 0 20 24 2 0 0 0 0 20 51 1 0 0 0 0 21 25 2 0 0 0 0 21 54 1 0 0 0 0 22 26 2 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 M CHG 1 2 1 M END > <PUBCHEM_COMPOUND_CID> 3775 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 10 8 4 5 7 6 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.57 14 -0.14 15 -0.14 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -1.01 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.8 4 0.5 48 0.15 49 0.15 5 0.5 50 0.15 51 0.15 52 0.37 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.5 8 0.5 9 0.35 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 cation 1 3 donor 3 5 10 11 hydrophobe 3 6 12 13 hydrophobe 6 14 17 19 21 23 25 rings 6 15 18 20 22 24 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00000EBF00000001 > <PUBCHEM_MMFF94_ENERGY> 166.8898 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.52 > <PUBCHEM_SHAPE_FINGERPRINT> 10169797 241 16748212747323887299 10366900 7 18341884221231424202 10906281 52 18202013092885262205 11578080 2 15981772552613487427 12173636 292 18189893110974764829 12403814 3 17917990615650114062 12516196 113 18266742566029624627 12553582 1 18198892802663764270 12633257 1 17829321398535414362 12788726 201 18335973208176499899 12930653 34 18410575046462411242 13004483 165 18408881862906409923 13134695 92 18196371653267405421 13149001 5 17194071915320360855 133893 2 15938410128579485588 13544653 18 18115030843316435635 14081887 123 18335421274503248474 14178342 30 18261105224027164034 14223421 5 18411984663244637210 14468879 13 17773018779188274900 14787075 74 18119248621312297322 14955137 171 17694523815031371195 15131766 46 16341998018107561600 16945 1 18259705592742824359 17349148 13 13695853836451010114 17980427 23 17702405007959766003 20510252 161 18408882927931230947 20600515 1 17751085923069824202 21033650 10 14057826163928822846 21524375 3 17624121707711743377 22182313 1 17845943922824668326 22907989 373 18202281364246314317 23227448 37 18337953376878614948 23419403 2 17465916651988027037 23557571 272 18410293614297872656 23558518 356 18336834065377205715 23559900 14 18337386054880322018 23598288 3 18271515395433609014 283562 15 18334576858215857354 3380486 145 18201442519253744311 3493558 16 17967810608924289261 35225 105 17905360375458365627 3886686 26 17757518921333989578 392239 28 18265054819896282738 4340502 62 17764033467910742473 474 4 17481986727097788105 497634 4 18040152916559818606 5104073 3 18339069399235779834 6004065 56 18051404369271290587 81228 2 18262248745952557657 9709674 26 18340486664754158462 9981440 41 17700957865193458990 > <PUBCHEM_SHAPE_MULTIPOLES> 519.24 7.92 4.13 1.8 7.58 2.96 -0.8 -2.6 1.6 -4.23 1.27 -0.21 -0.25 1.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1092.097 > <PUBCHEM_SHAPE_VOLUME> 293.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016742: Isopropamide
