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Showing structure for FDB011384 (Xanthoplanine)
5315336 -OEChem-03242321173D 52 55 0 1 0 0 0 0 0999 V2000 -0.4280 -2.8513 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 -3.7260 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -1.0019 -0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 1.6582 0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 2.7747 -0.0516 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0647 1.8560 -0.2796 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4657 2.2093 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 0.3614 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 2.2397 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8378 0.8023 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -0.1260 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 2.8911 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 4.1897 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 -0.5323 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 1.3701 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 0.0094 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 -1.5043 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 -1.9094 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 -2.3899 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 1.9094 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -0.7650 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 1.1164 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -0.2177 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -3.1947 1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 -4.1262 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 -1.0429 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 2.0414 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 2.8893 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 2.2124 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 3.2895 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 2.1010 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 0.8380 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 0.3933 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 3.3821 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 3.4998 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 1.8938 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 4.7747 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 4.1177 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 4.6484 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9312 -1.8180 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 2.9528 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -1.7932 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -3.8462 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 -2.3030 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 -3.7380 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6199 0.9600 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 -5.2187 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0609 -3.7431 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -3.8685 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 -1.4734 -2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3874 -0.0414 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0036 -1.6782 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 22 1 0 0 0 0 4 46 1 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 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 17 2 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M CHG 1 5 1 M END > <PUBCHEM_COMPOUND_CID> 5315336 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 0.14 11 -0.14 12 0.5 13 0.5 15 -0.14 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 26 0.28 3 -0.36 4 -0.53 40 0.15 41 0.15 42 0.15 46 0.45 5 -1.01 6 0.65 7 0.5 8 -0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 6 15 16 20 21 22 23 rings 6 5 6 7 8 10 11 rings 6 6 8 9 14 15 16 rings 6 8 11 14 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00511B0800000003 > <PUBCHEM_MMFF94_ENERGY> 123.0086 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.762 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 16975574104343297112 10411042 1 17977669710193588194 10622 236 17986364777807606495 10693767 8 18202567259303555662 10967382 1 18410580556810246580 1100329 8 17978797804907295009 11135609 187 18122618625264210469 11370993 70 18265892655977778045 12107183 9 17838345082064775705 12553582 1 17831576470861172955 13004483 165 17254269025847747747 13009979 54 17773039648397755075 13140716 1 18196096766369626208 138480 1 18266181626072892132 14117953 113 17695063302174437213 14787075 74 18058446685111596441 14790565 3 17184209768745375545 15420108 30 16543282974220060809 16087824 20 17329432744867655341 16945 1 18337967769545541304 17492 89 18412263909387249959 19319366 153 18054495066117437255 19591789 44 18051139377761220946 20510252 161 17548148078541654064 20600515 1 17485084094297105281 20691752 17 18186806837601619817 20775438 99 15178368614001903223 21267235 1 18051423872553926627 21634736 98 18341335474592770199 221490 88 18336557018702051667 22149856 69 18121515798238115675 22182313 1 17907599247541854006 22393880 68 18272091608404692669 2255824 54 18409735088187575340 23366157 5 18261112954382591177 23559900 14 18340482274996518434 238 59 18410858797439343099 25147074 1 18131633358059867337 2748010 2 17978524357440673158 3091708 16 9112751825873871080 335352 9 17906737994877466357 350125 39 17976557309706001920 352729 6 18121789596936863488 3886686 26 15739069332063727866 4409770 3 17255674725435443102 474 4 18337390555742336733 484989 97 18048324627994621030 5104073 3 18412831270334764993 6443956 14 18119535331901575804 7364860 26 18340208488159122904 7471813 234 18199730484680033647 84936 182 18272089421955050600 9709674 26 18409737235687099499 9981440 41 18122900090853778480 > <PUBCHEM_SHAPE_MULTIPOLES> 506.61 7.93 5.14 1.02 8.97 1.89 0.08 -0.74 -2.09 -5.63 0.66 0.33 0.02 -0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 1103.861 > <PUBCHEM_SHAPE_VOLUME> 278 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011384 (Xanthoplanine)
