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Showing structure for CHEM005865: GLYCERYL LACTOPALMITATE
665493 -OEChem-09042104293D 45 49 0 0 0 0 0 0 0999 V2000 3.2141 -2.1756 -0.0200 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 0.6014 2.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 0.6938 -2.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7261 -1.8491 -0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -0.5582 -0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -2.4841 -0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 -3.7774 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 -4.0143 -0.0668 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 -1.6765 -0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 -2.4695 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 -1.8183 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 0.6086 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -0.5625 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 -2.8371 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0514 -0.4821 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 -0.4518 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 1.1605 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 1.2071 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 0.7159 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4997 2.2907 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5143 2.3375 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 2.8791 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 1.9026 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5565 0.6639 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 3.0372 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3677 1.7986 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9186 2.9852 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 1.0801 2.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 1.1943 -2.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 0.3549 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -3.4846 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 2.7179 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 2.8009 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 3.7588 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 1.9723 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9309 -0.2436 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 3.9607 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3482 1.7591 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5503 3.8685 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 2.0997 3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 1.0589 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 0.4327 3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 2.2275 -3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 1.1453 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 0.5799 -3.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 14 2 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 25 1 0 0 0 0 23 35 1 0 0 0 0 24 26 2 0 0 0 0 24 36 1 0 0 0 0 25 27 2 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 665493 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 16 5 18 17 9 3 20 4 8 12 6 19 14 15 10 11 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.2 10 0.19 11 -0.15 12 0.09 13 0.5 14 0.24 15 -0.15 16 0.23 17 0.08 18 0.08 19 0.05 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.27 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.51 5 -0.65 6 0.3 7 -0.34 8 -0.34 9 -0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 9 acceptor 3 4 7 10 cation 3 4 8 14 cation 5 1 4 5 13 14 rings 5 4 7 8 10 14 rings 5 6 9 11 15 16 rings 6 12 17 18 20 21 22 rings 6 19 23 24 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 4 > <PUBCHEM_CONFORMER_ID> 000A279500000001 > <PUBCHEM_MMFF94_ENERGY> 95.6116 > <PUBCHEM_FEATURE_SELFOVERLAP> 63.678 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18272376398747762256 10615611 76 17532097278823656964 10670039 82 18335709394042006956 10917259 128 17759244386334868068 10937287 8 18411980265145976295 11059845 2 18195778930569397866 11331351 85 17339550501883623574 11720765 8 17702114573623370550 11725454 13 17630888403275237334 1200032 147 17895495673383399692 12107183 9 18263064596982572330 12422481 6 17676754397330616172 12633257 1 16081367509404820332 12788726 201 17391919540561137730 12925494 130 17830734254188537061 13617811 41 18121491617234420719 13726171 33 18266465488788657040 13878862 14 18047172082827729181 13944108 23 17981615861683583989 13965767 371 18040985272489657780 14068700 686 18340211881859292999 14251764 75 18342465824597460609 14294032 229 18197225952053752091 14347329 18 18339359772683477680 14468879 13 18333739013655417643 14537116 161 16917067703861548265 14790565 3 18265057005660739132 14848178 96 18341609283305772753 15297060 5 18340779207856537120 16988056 13 17979354162144121374 17810953 82 18336549313414502765 19246450 95 17391311210372897120 19304671 126 17560812012768054393 1979834 28 18114752542473654909 20691028 202 18269837502884932153 21033648 29 18271801393105971392 21033650 10 17901124211097808294 21133410 127 18113337475151279012 21302155 148 18335140912413879001 22122407 14 17771635547308170425 22149856 69 18264790809169422145 23559900 14 18196087738380661347 245318 6 18188507795470797901 3459 39 18340753931699537736 350125 39 18336828589847804350 376196 1 18413668019599922498 469060 322 17976279124890966867 508706 21 18128248098426628971 5104073 3 18260830388980599475 5252454 2 18343860013878160673 550186 72 18410576211142502917 5895379 119 17974017438130832692 59025328 239 14763807255864752128 5951187 136 17916314852619024605 7064713 232 18261391186722518324 7288768 16 18040718095359056643 7808743 9 18266176312897673280 9849439 229 18409727374578902681 9981440 41 18334579091857606539 > <PUBCHEM_SHAPE_MULTIPOLES> 559.03 13.47 4.55 1.81 16.3 2.67 0.14 -14.47 0.93 -0.14 -0.3 -2.96 -1.37 0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 1240.325 > <PUBCHEM_SHAPE_VOLUME> 302.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005865: GLYCERYL LACTOPALMITATE
