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Showing structure for CHEM023215: Farnesiferol B
131750875 -OEChem-09042102063D 58 60 0 1 0 0 0 0 0999 V2000 -2.0617 3.4614 1.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 -2.9279 0.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -0.1630 -1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 1.1666 -2.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 1.9953 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 0.8026 -0.6603 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9505 2.2962 1.0953 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7614 2.5099 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 1.0444 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 -0.5734 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 1.3565 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 1.6716 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7582 3.2446 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 -1.6779 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 1.0097 -2.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -3.0387 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 -3.7216 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 -3.6289 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 -3.1060 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 -1.9181 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -1.5461 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 -1.2625 2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -0.5168 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 0.1478 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 -0.2313 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3086 1.2121 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 1.5411 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 0.8523 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9802 0.7588 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 1.4606 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 2.6326 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 3.4558 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 -0.7736 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 -0.6045 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 0.4659 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 1.6091 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6555 2.5542 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0893 0.8941 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3098 1.3360 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9322 4.0965 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 3.0406 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0354 3.5639 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 -1.5207 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 -1.6748 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 3.5670 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 0.7944 -3.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 1.1939 -3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6004 -3.1095 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5889 -3.8835 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 -4.6979 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 -4.6072 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 -2.1740 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 -3.8453 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 -2.0488 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -1.5507 3.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 0.2665 3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 1.7321 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7068 2.3346 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 45 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 22 25 2 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750875 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 50 55 95 93 2 61 9 60 23 68 10 8 108 37 97 98 57 20 25 86 106 6 94 53 100 103 26 63 39 59 90 7 51 80 81 11 48 72 74 69 58 43 75 105 49 3 54 107 87 89 22 13 27 47 64 91 79 67 41 101 34 73 76 28 5 99 82 104 14 96 78 16 85 71 92 83 32 102 45 62 33 24 36 4 66 70 38 40 88 12 29 31 56 15 52 35 44 17 30 46 42 77 21 84 65 19 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.68 11 0.14 14 0.14 15 -0.3 16 -0.28 17 0.14 18 -0.29 19 0.42 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.03 25 -0.15 26 -0.18 27 -0.14 28 0.71 3 -0.23 4 -0.57 45 0.4 46 0.15 47 0.15 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.14 7 0.28 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 4 acceptor 3 5 12 13 hydrophobe 6 20 21 22 23 24 25 rings 6 3 23 24 26 27 28 rings 6 5 6 7 8 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 07DA5BDB00000001 > <PUBCHEM_MMFF94_ENERGY> 82.7149 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.699 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18338788004872137730 10670039 82 18261956362144329494 11059048 146 18129107710155586513 11582403 64 15074203631655454583 12156800 1 16480559521121398553 12173636 292 18197767813585484985 12788726 201 18263359364165853258 128993 33 17914321394929366299 13224815 77 18187919535000768112 14081887 123 18340753944663294514 14840074 17 17967259706190089061 14955137 171 17761223506504760915 151778 21 18051696542572899883 15297060 5 18272656740163998986 161222 10 18262537947644331044 21033650 10 18263940997997041194 23559900 14 17545037105149154489 3052486 1 18263633108591288562 469060 322 17313383482499179359 5048184 11 18337951182023440269 5252454 2 18409166571755630178 6034566 193 18260830354641927565 6287921 2 18122627149855920814 7808743 9 18410858754457846202 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 9.7 4.73 2.06 9.11 2.56 0.36 -3.99 1.5 -6.12 -0.72 0.93 -0.93 -1.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1160.931 > <PUBCHEM_SHAPE_VOLUME> 310.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023215: Farnesiferol B
