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Showing structure for BMDB0096200 (Neomenthol-glucuronide)
183838 -OEChem-10201915513D 51 52 0 1 0 0 0 0 0999 V2000 -0.8494 -0.2947 -0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 0.6490 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -2.8598 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1571 -2.7621 -1.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -0.8052 0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 1.8486 0.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 2.7811 -0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 -0.2619 0.4126 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7113 0.1959 0.6793 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7220 0.3968 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 1.7235 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 2.3865 -0.5289 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6209 1.9198 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2557 -1.7847 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 -0.5337 0.1515 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1247 3.9087 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -1.6705 -0.6659 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6628 -2.4478 1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 -2.2119 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 -1.8985 -0.2850 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3258 -0.5848 -0.2635 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5727 0.4791 0.5252 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1899 1.8263 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 0.0729 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 -0.1746 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 0.1546 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 0.0337 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5783 2.0473 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 2.0795 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 2.0944 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 2.3462 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 2.2913 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 -2.1398 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -0.8422 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 4.2466 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 4.3836 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 4.2669 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 -1.4650 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 -2.4070 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5774 -2.3356 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -3.5264 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 -2.0451 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0797 -1.9541 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3674 -1.7606 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 -3.3001 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 -0.2572 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 0.2710 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 -2.7080 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 -3.5830 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1231 0.0004 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 2.7250 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 48 1 0 0 0 0 4 20 1 0 0 0 0 4 49 1 0 0 0 0 5 21 1 0 0 0 0 5 50 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 183838 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 96 14 98 141 106 59 109 149 143 150 80 110 94 164 105 66 31 124 63 64 154 23 95 126 120 158 35 112 32 138 86 37 62 139 82 11 113 165 88 135 116 65 145 140 39 60 104 58 108 57 6 56 166 128 78 117 8 91 53 46 152 40 142 7 22 102 61 41 131 153 134 44 5 43 74 24 15 101 81 89 133 160 9 76 111 137 77 130 157 47 121 45 68 163 115 99 92 148 26 49 156 25 147 119 132 4 84 83 54 151 93 51 90 129 17 52 29 12 87 27 67 50 42 2 75 70 21 38 168 159 167 146 71 144 30 162 72 161 28 34 33 3 97 73 20 127 122 85 155 136 16 125 18 103 48 79 114 55 10 118 100 36 123 107 19 69 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.56 15 0.56 17 0.28 2 -0.56 20 0.28 21 0.28 22 0.34 23 0.66 3 -0.68 4 -0.68 48 0.4 49 0.4 5 -0.68 50 0.4 51 0.5 6 -0.65 7 -0.57 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 14 18 19 hydrophobe 3 6 7 23 anion 6 2 15 17 20 21 22 rings 6 8 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 0002CE1E00000001 > <PUBCHEM_MMFF94_ENERGY> 53.5887 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.18 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410572847016922125 10616163 171 18411418406024051181 10670039 82 18262532506311533820 10871710 139 16895964037938199460 1100329 8 17255398220126673931 11370993 70 18338226081410203189 12403259 226 18412262839496729432 12403260 363 18409439272188014458 12553582 1 18046088174705187227 12633257 1 18263923237373329769 13140716 1 18341615858848040016 13224815 77 18272656774323387219 14026960 21 18339081622026901130 14223421 5 18411985749512770967 15375462 6 18338801216180588020 15927050 60 14522281513256530918 17492 89 18410572877092905387 18186145 218 18201167585037192058 19591789 44 16606896946269345581 19930381 70 18266175230730152861 200 152 17631720578884605893 20510252 161 18409448107246946609 20645477 56 18261394378442478925 20681677 76 18411136909388050142 221490 88 18341056237536561750 23227448 37 18338514132493878509 23557571 272 18260550043463709701 23558518 356 18261397710978495529 23559900 14 18268705022080142442 2748010 2 18412552002338286406 3084891 72 17257090363878258763 3380486 145 18264501748873985753 350125 39 18412832399578782128 469060 322 17768220746773389511 5104073 3 18411699889406061515 5283173 99 18187631502199710661 58051976 378 18412257337495774404 59554788 248 17703789202129687646 6913067 236 18127112289871959611 81228 2 18115040644874540097 9709674 26 18340485560836520911 > <PUBCHEM_SHAPE_MULTIPOLES> 432.24 8.65 4.05 0.98 2.82 1.56 0.07 -0.78 0.15 -1.43 -0.39 -0.22 -0.28 1.89 > <PUBCHEM_SHAPE_SELFOVERLAP> 881.478 > <PUBCHEM_SHAPE_VOLUME> 247.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096200 (Neomenthol-glucuronide)
