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Showing structure for CHEM006422: MENTHYL PROPYLENE GLYCOL CARBONATE
57509244 -OEChem-10091915593D 44 44 0 1 0 0 0 0 0999 V2000 0.2184 -0.0804 0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 -0.1012 0.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 0.6476 -1.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7873 0.5343 1.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 -0.8108 0.4995 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0839 0.1787 -0.1197 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5190 -0.4775 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8916 1.9553 -0.2437 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4596 1.6291 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 0.9711 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 -2.2565 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 3.3938 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 -3.2258 0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 -2.4535 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 0.2009 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 0.1364 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8178 -0.2501 0.3230 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1293 0.0086 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -0.7195 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 0.0786 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 -1.1181 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 -0.6143 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 1.8601 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 2.3095 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 1.8127 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8978 1.1770 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 1.1080 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 -2.4792 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 4.0996 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2653 3.6376 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 3.5531 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8279 -2.3231 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 -3.4870 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6901 -3.2161 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7184 -3.0115 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3014 -4.2512 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -1.8252 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 -0.4569 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 1.2035 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 -1.3010 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 1.0714 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9789 -0.2609 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -0.5709 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 0.2681 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 17 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57509244 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 109 151 83 78 15 14 145 28 112 91 114 76 95 52 65 85 86 82 105 110 119 90 120 12 92 116 13 58 121 141 75 81 136 18 72 100 60 118 144 59 146 25 108 45 50 66 46 31 20 17 127 89 34 124 42 71 126 19 132 148 77 125 39 93 44 137 97 41 74 54 133 16 84 147 103 43 7 131 48 96 53 140 70 115 57 36 80 55 4 69 107 11 79 111 37 33 106 67 62 150 99 117 49 3 56 98 32 5 104 63 122 24 35 129 68 9 101 61 64 29 134 128 73 123 47 113 143 87 94 30 40 102 142 8 139 27 22 130 149 38 21 23 88 51 2 138 135 6 10 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.43 15 0.87 16 0.28 17 0.28 2 -0.43 3 -0.57 4 -0.68 44 0.4 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 1 4 donor 3 11 13 14 hydrophobe 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 036D857C00000001 > <PUBCHEM_MMFF94_ENERGY> 33.3518 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18341034265174582890 10411042 1 18050009093305426395 10616163 171 18409452505172820106 10680689 15 18273214227087980246 10912923 1 17749106712794229696 11315181 36 18114181960679391436 11357001 24 18335990864966706747 12107183 9 17901378997015730256 12236239 1 17676207961462923136 12390115 104 18127142887430583537 12500047 106 18341609278957921260 12616971 3 17167582683722475836 12969540 37 16459118189582047843 13140716 1 18194692681589290153 13167823 11 18260830410703043362 13583140 156 17846775230961620638 14178342 30 18334013891388592874 14508225 48 18196641007756768677 15042514 8 18336273448277159883 15375358 24 17775287144870188502 16945 1 18335437776468836151 1741750 31 18340489945919177721 17539 30 18270671091232190119 17844677 252 18411989091857462584 19489759 90 18271803506182303720 20281475 54 18040426707908880978 20510252 161 18271250409168949785 20554085 129 17982706616405956385 20645477 56 18341898458821345297 20645477 70 14274003417535559104 21065198 57 18413105065946996312 21065201 7 18411982460285357530 212916 134 18267572520798075168 21426921 1 18409732888894898090 21650355 55 18338237197244663635 22224240 67 18270410395750479889 23402539 116 18413101775959680997 23419403 2 15121790778415775031 23557571 272 18272661134037283972 23559900 14 18271813359475487046 23598288 3 18265342870415448591 23598291 2 17895204354045773598 23728640 28 18408888451386235347 268830 7 17095244748368557860 4214541 1 18410013230448732908 5364581 5 18055336184403156728 559249 180 18337388215523269506 573450 72 18260259755377644770 58051976 100 18408324406231646438 5924683 9 18200865287932943310 6992083 37 17894920619911152805 7364860 26 17548700678108941677 7615 1 17822581619742682532 77188 2 17905330981177113635 81228 2 18339920549820881057 90127 26 17989201573598890928 9709674 26 18342746191098120894 9862522 239 17751347392210014525 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 10.34 3.09 1.04 20.42 0.52 0.12 -2.09 -1.4 -5.83 -0.12 0.4 0.28 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 679.161 > <PUBCHEM_SHAPE_VOLUME> 208.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM006422: MENTHYL PROPYLENE GLYCOL CARBONATE
