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Showing structure for FDB012882 (3-Phenylpropyl 2-methylpropanoate)
7662 -OEChem-10042218013D 33 33 0 0 0 0 0 0 0999 V2000 2.1559 0.0665 -0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 -1.1048 1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -0.0971 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 -0.7594 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 -0.5996 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 0.5080 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 -0.2974 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 -0.2858 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 1.8190 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6723 -0.3068 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 0.8155 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 -0.9918 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5606 1.2434 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5755 -0.5637 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 0.5540 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2725 0.9942 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -0.2844 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 -1.8513 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 -0.5441 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -0.3838 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -1.6808 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 0.7198 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 2.4198 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 1.6404 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8494 2.4118 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 0.2390 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4202 -1.2594 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2152 -0.5354 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 1.3605 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -1.8621 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0377 2.1140 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0644 -1.1001 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1550 0.8873 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 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 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7662 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 43 2 57 51 40 37 13 73 36 42 49 53 39 26 30 70 17 60 71 38 9 32 56 55 64 28 69 50 21 8 47 6 34 58 68 31 35 61 48 16 25 54 23 66 15 72 4 22 45 19 5 41 65 27 11 12 33 3 20 52 18 14 7 67 62 44 59 29 10 24 63 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.43 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.57 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 4 0.14 5 0.28 6 0.06 7 -0.14 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 3 6 9 10 hydrophobe 6 7 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00001DEE00000001 > <PUBCHEM_MMFF94_ENERGY> 24.821 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 17676486189607797299 10680689 15 17632580461465463187 10803635 8 16630525107505311413 10912923 1 18411415103083573971 11089746 13 18410009953604925016 11128504 68 18202564007643533132 13533116 47 17749382612296956594 13675066 3 15430038746781311627 14123238 8 12757153493328986946 1420 363 14333408960414195062 1420 369 10952055554368402192 14251718 22 17489305325821336228 14252887 29 10519715471125635844 14455015 7 13110967543238485757 14528608 73 18341612650607560012 15242439 84 16774077358238405859 17834072 33 18272086119082488446 17834076 25 17894633655966126950 17844677 252 14405187274219785234 17870717 6 16773801402843173493 19489759 90 17418093196048081787 200 152 13183020705107670875 20281389 69 16877659076142491788 20300324 65 18131069342506170353 20325693 3 17775566434246543983 20432913 95 11095889267367249316 20645477 56 16298385781526921903 20645477 70 17822287934285134858 2297311 6 17203894072151223457 23402539 116 18201719539552679812 23402655 69 18334577966823632974 23557571 272 16630255722877785441 23559900 14 16845279566605617035 2767999 5 17894625976543704164 29717793 49 17775291547538740596 300161 21 18333445452334715290 3004659 81 17846785070853340198 34797466 226 17346040077155495396 351380 3 11312060941522122860 3545911 37 17603310357816130650 42 15 7925918083883466120 49783359 22 8214145140173404457 5104073 3 17603866719284381088 542803 24 18410294700613349195 5924683 9 14274030978024387921 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 14.51 1.26 1.06 7.37 0.41 -0.02 2.68 -4.11 0.17 0.03 -0.14 -0.15 -0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 593.69 > <PUBCHEM_SHAPE_VOLUME> 176 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012882 (3-Phenylpropyl 2-methylpropanoate)
