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Showing structure for CHEM031468: Stigmast-4-ene-3,6-dione
11743229 -OEChem-03252317493D 77 80 0 1 0 0 0 0 0999 V2000 5.1360 -1.3931 -2.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 1.4917 1.3859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.9384 -0.3176 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5481 -1.7720 -0.6424 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8307 -0.9367 -0.8570 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6897 -2.0520 0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0817 0.1075 0.2620 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4143 0.0946 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -2.8074 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 0.9546 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 -3.0030 0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 0.9797 -0.0032 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9365 -1.5895 0.8855 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0472 -1.8496 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 -0.2310 -1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 0.0862 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 1.7807 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 -1.0626 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1762 1.9684 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 -0.6109 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7717 -2.8004 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0974 2.4037 1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8032 0.2276 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0825 -0.1259 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1563 1.3717 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9374 0.7831 -0.3393 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1516 2.0414 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2826 1.1354 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8905 2.8631 -1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7361 2.9539 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1191 -0.0708 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 -2.3330 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -0.3874 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 -2.6213 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.4541 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 -0.4087 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 0.7615 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 -3.7526 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -2.4678 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 1.5792 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 1.6337 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 -2.7758 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 -4.0447 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 -1.0635 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 -2.4989 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -2.4930 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 0.7121 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -0.8744 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 0.0537 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 2.5787 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 1.1134 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 1.4668 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 2.7453 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 2.4836 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 0.2985 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9239 -1.0470 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 -3.5080 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 -3.3376 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 -2.4986 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 2.8352 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 3.2045 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 -0.4523 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 0.3614 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6790 -1.0179 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1751 0.1922 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 1.6963 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1098 1.7456 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8872 1.7396 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2333 3.6346 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7687 3.3677 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 2.2245 -2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6016 3.3882 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1281 2.4247 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1287 3.7863 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2367 -0.7692 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1174 0.2560 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6783 -0.6038 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 22 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 24 26 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 66 1 0 0 0 0 28 31 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11743229 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 104 23 102 45 80 54 65 10 103 30 20 69 101 47 85 79 13 73 5 100 40 56 50 97 66 70 81 55 91 43 74 58 48 76 31 44 9 63 38 93 53 72 71 88 28 77 17 25 57 64 99 90 62 34 82 41 67 21 33 16 95 36 52 61 51 32 59 89 39 19 68 83 46 29 3 35 4 78 75 92 94 24 1 22 11 37 87 84 42 14 49 7 26 60 86 15 96 98 6 27 12 8 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 12 0.14 14 0.06 16 -0.12 18 0.49 2 -0.57 22 0.06 23 -0.14 25 0.49 62 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 31 hydrophobe 3 27 29 30 hydrophobe 5 3 4 6 9 11 rings 6 12 16 17 22 23 25 rings 6 13 20 24 26 27 28 hydrophobe 6 3 4 5 7 8 10 rings 6 5 7 12 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 00B32FFD00000002 > <PUBCHEM_MMFF94_ENERGY> 95.3501 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.961 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18113621226486223697 10411042 1 17626117347846155982 10554248 39 16558762204259060364 10674148 151 17967249802865637384 12403259 415 18339934795499921179 12422481 6 16950838098957806839 13402501 40 18411980256767038257 14223995 32 18261385586122483581 14739800 52 18335691711677674971 14950920 106 14923957751548058037 14955137 171 10881409733239913839 15183329 4 15267339622253538613 15238133 3 18040438828274766518 18608769 82 18410014377848742003 19611394 137 17533235274508191179 20157964 124 17918279748769934302 20511986 3 16988269972078089198 20715895 44 18412826910726583600 21033648 144 18131075952181380927 21033648 29 18335425702619889566 21279426 13 18340774749564250950 21859007 373 18408318865697486868 23522609 53 16660942044700367724 23559900 14 18338252534926793190 2838139 119 18272080596208375957 3459 39 17749663009495059277 3633792 109 17131562664999785062 4093350 32 17418097589652030255 4340502 62 18408605851048724767 5104073 3 18186801370388464331 5385378 56 18261390018623678843 59755656 215 18337958895800307510 9981440 41 18260269651251703875 > <PUBCHEM_SHAPE_MULTIPOLES> 626.23 18.79 3.37 1.49 12.62 0.26 -0.37 -13.03 2.36 2.02 0.33 -0.85 -0.2 3.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 1302.976 > <PUBCHEM_SHAPE_VOLUME> 355.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031468: Stigmast-4-ene-3,6-dione
