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Showing structure for CHEM024159: Asticolorin B
131750964 -OEChem-03242316163D 68 75 0 1 0 0 0 0 0999 V2000 0.2218 1.9740 0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 0.8825 1.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 2.0688 0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0373 3.3189 0.4075 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 2.0688 0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3787 -2.5259 -0.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 -2.5154 -0.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -0.0732 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3481 -0.9102 -0.2604 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2553 -0.9514 -0.3031 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9147 1.1689 0.5147 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3194 -1.7710 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 0.0551 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 -1.8186 -1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 -0.0874 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 -2.0418 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9933 -2.4140 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 2.0975 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 1.4032 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 1.2930 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9307 -0.1351 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 -0.6831 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4952 1.1335 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 -3.4896 2.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 2.0993 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 0.1029 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8028 -1.2247 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 1.4626 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 -2.1317 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8634 1.3960 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 -0.1333 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1838 -0.9918 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7025 0.2976 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9412 1.1026 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1568 -1.2552 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1790 0.5077 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3202 1.3052 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5474 -1.0823 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1165 0.1764 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6029 0.3212 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 0.3416 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 -1.4385 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 -2.5562 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -1.1675 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 -2.4580 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -1.2190 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -2.5001 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 -2.5611 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 1.7230 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -3.0910 3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -3.9001 2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 -4.3162 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 3.1675 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 -2.7085 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -2.6251 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -2.2250 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2473 2.4041 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8660 -1.8292 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1463 -3.1102 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4217 1.5251 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6377 -0.1769 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6304 0.3394 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7435 2.2897 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1967 -1.9411 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 -3.1336 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0108 0.0482 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0544 -0.3208 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9040 1.3496 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 49 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 18 2 0 0 0 0 5 28 1 0 0 0 0 5 34 1 0 0 0 0 6 27 1 0 0 0 0 6 59 1 0 0 0 0 7 35 1 0 0 0 0 7 65 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 41 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 42 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 27 2 0 0 0 0 22 26 2 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 39 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750964 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 8 9 4 3 6 5 10 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 44 1 -0.36 10 0.28 11 0.62 12 0.14 13 -0.18 15 -0.14 16 -0.29 17 -0.28 18 0.59 19 0.05 2 -0.68 20 0.08 22 -0.14 23 0.14 24 0.14 25 -0.15 27 0.08 28 0.14 29 0.14 3 -0.28 30 -0.15 32 -0.15 33 -0.14 34 0.14 35 0.08 36 0.14 37 -0.15 38 -0.15 39 -0.14 4 -0.57 40 0.14 48 0.15 49 0.4 5 -0.28 53 0.15 57 0.15 58 0.15 59 0.45 6 -0.53 63 0.15 64 0.15 65 0.45 7 -0.53 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 3 13 19 21 23 rings 5 5 26 28 31 34 rings 6 1 8 10 11 15 20 rings 6 15 20 22 25 26 28 rings 6 21 23 27 30 32 33 rings 6 31 34 35 37 38 39 rings 6 8 9 10 12 16 17 rings 6 8 9 11 13 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 40 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 994 > <PUBCHEM_CONFORMER_ID> 07DA5C3400000001 > <PUBCHEM_MMFF94_ENERGY> 115.6338 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.789 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18053385400901921932 10076449 9 17489590077662843657 10165383 225 17894346675253000935 11007060 377 18409737239723338217 11135926 11 18335414648328631215 11578080 2 13841132393422795340 12202916 173 18413672409499532998 12788726 201 18412542080932555137 13726171 33 18055920897119338345 13811026 1 18410013264571256922 14117953 113 18113620083998556332 14118638 360 14979690862235889206 14394314 77 18339647724381881833 14856354 85 14490477508062300771 15064986 266 18115876372095120234 15183329 4 18410573976962417456 15347591 1 17898578833205584020 15351339 4 18262513698364368978 15361156 5 18337676424976896212 15849732 13 17676489449324575045 16087824 20 18341895144383719325 16090146 7 17749686128750216666 16628084 112 18116706327285947154 18608769 82 18412823607543370021 18681886 176 18343014515190711904 19611394 137 18117288149715856395 19841028 212 18337669716623686242 20721686 56 18410017615135725099 21033648 29 18129648825471039240 21057603 40 16558477388146227118 21267235 1 18342178881668205485 21360443 120 17895192186224660610 23559900 14 18341888649227220576 249057 3 17967817175870910932 27425 322 16950853630123953808 3004659 81 18335416876514830896 335352 9 18410575097991352668 3383291 50 18336264634440156250 350125 39 18342455928670874900 3633792 109 18336547131613418233 4073 2 18188213217049779874 4098825 35 18411697694667294422 4258327 124 17241345680050126180 44426701 170 18047751787877158547 45266715 3 18187085010266172690 484989 97 18336270158047043443 59755656 520 17895188930718635995 6009941 240 17530971314940697906 6081469 158 18040712546366571556 6138700 20 18411418419294178829 99344 41 18341050731082215030 > <PUBCHEM_SHAPE_MULTIPOLES> 782.1 23.91 2.96 1.07 12.49 0.79 -0.41 -3.17 6.42 -0.83 -0.95 -0.53 0.77 0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 1808.632 > <PUBCHEM_SHAPE_VOLUME> 399.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024159: Asticolorin B
