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Showing structure for CHEM045842: Wortmannin
3003565 -OEChem-10101916423D 55 59 0 1 0 0 0 0 0999 V2000 -0.8881 -2.2843 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 -1.7133 0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 2.7788 -0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3704 0.8006 0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 3.6058 -0.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -1.5293 -1.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 -0.7505 0.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -3.3833 1.3469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0079 0.7839 0.5914 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9509 1.7756 0.0574 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1415 0.0364 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 -0.6532 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -0.3872 0.7772 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5128 1.3180 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 -1.0173 0.7585 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3595 2.0114 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 1.1799 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8792 2.1050 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2727 0.9795 2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 0.7459 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -1.5863 -0.0356 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5125 2.4459 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 2.0154 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 -0.6947 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 0.6431 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 -1.5259 -1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -0.6271 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 1.9228 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 -3.2773 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -4.2434 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -1.4748 -3.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 2.7239 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 -0.8186 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -1.3137 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -1.1443 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 1.1754 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9187 2.9228 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 1.7701 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 3.1165 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 0.8579 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 1.9801 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 0.2606 2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 -2.5248 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 0.1281 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 -1.6045 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 -0.8436 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -2.4008 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 -0.6379 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 2.3677 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -4.6594 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 -3.7367 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 -5.0636 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 -2.3463 -3.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -0.5521 -3.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 -1.4834 -3.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 29 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 17 2 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 31 1 0 0 0 0 7 27 2 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3003565 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.43 10 0.14 11 -0.28 13 0.32 14 -0.12 15 0.42 17 0.45 18 0.06 2 -0.43 20 -0.18 21 0.28 22 0.64 23 0.05 25 -0.09 26 0.28 27 0.81 28 -0.01 29 0.66 3 -0.28 30 0.06 31 0.28 4 -0.57 49 0.15 5 -0.57 6 -0.56 7 -0.57 8 -0.57 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 3 20 23 25 28 rings 5 9 10 16 17 18 rings 6 11 13 14 20 22 23 rings 6 2 13 20 21 25 27 rings 6 9 10 11 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 2 > <PUBCHEM_CONFORMER_ID> 002DD4AD00000002 > <PUBCHEM_MMFF94_ENERGY> 90.4437 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.198 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18194688283110268624 10675989 125 17324624601472007973 10863032 1 18339083803991691320 10906281 52 18199487492478484480 10967382 1 18409449154923833912 1100329 8 18408600366375338720 12035758 1 18411145714345164747 12156800 1 17905638792360456621 12422481 6 18123211223160313115 12633257 1 18410863139587729112 12788726 201 18122608707878827611 13140716 1 18340483465325224760 13402501 40 18335981969831116677 13583140 156 17749398035307933529 13642711 20 17903619805586196717 13911987 19 18335981952577290989 14223421 5 18192993948471337817 14790565 3 18265619784280010513 16728300 4 17100847648674727658 16945 1 18336831999545773016 17349148 13 18130217164527085969 18603816 31 17131543922279782830 19319366 153 17603871057354759434 19591789 44 18335417933366526985 19930381 70 18049722914974997011 20028762 73 18272644659044182503 20691752 17 18053122643519300669 20775438 99 17406505619513348501 20905425 154 18122073266583547820 21033648 144 18340762736635968292 21033648 29 18261098635104889209 21033650 10 16700642042114496008 23227448 37 18336262435294859796 23419403 2 17055883309413543990 23559900 14 18340768148874724346 238 59 17901915622914348725 335352 9 18409166584925485588 3380486 145 18191600833106509169 34934 24 18337383933330118808 350125 39 18194691590140134865 70251023 43 17193474837968392071 9709674 26 18411138081866428251 > <PUBCHEM_SHAPE_MULTIPOLES> 591.01 7.78 4.1 1.74 1.42 2.38 0.75 -2.39 -0.46 -1.76 0.64 -0.59 0.78 0.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 1314.069 > <PUBCHEM_SHAPE_VOLUME> 313.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045842: Wortmannin
