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Showing structure for CHEM033195: xi-8-Acetonyldihydrosanguinarine
181538 -OEChem-03242306353D 48 53 0 1 0 0 0 0 0999 V2000 -4.4528 -1.3109 0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9403 0.5661 0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0501 -1.3244 0.7248 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 0.7193 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -3.7289 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 -0.7476 0.8621 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.4646 -1.1650 0.2737 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4006 0.0118 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 0.3930 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 1.3059 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 1.4553 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 -1.8667 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8578 0.4798 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 -0.1409 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 -0.8448 2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 1.6705 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 2.5998 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 2.3904 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6315 0.9278 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 2.7102 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 2.2060 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7331 -0.5740 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -3.0539 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 1.8058 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 -0.4056 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6317 0.7551 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8195 -0.8560 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5299 -3.3749 -2.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2499 -0.6030 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 -1.8900 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 -1.1705 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 -2.2303 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 -1.8494 2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 -0.1243 2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 -0.6629 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 3.4338 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 3.4063 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 3.6226 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8354 3.0489 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -1.5206 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 2.7118 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3026 -1.1215 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3399 -1.3699 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -2.5495 -2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 -4.2834 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -3.5419 -3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7963 -1.1740 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8777 -0.5156 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 27 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 17 1 0 0 0 0 12 23 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 22 2 0 0 0 0 14 19 2 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 24 2 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 181538 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 2 5 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 12 0.06 14 0.08 15 0.37 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.45 24 -0.15 25 0.08 26 0.08 27 0.56 28 0.06 29 0.56 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.84 7 0.51 8 -0.14 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 1 2 14 19 27 rings 5 3 4 25 26 29 rings 6 13 16 22 24 25 26 rings 6 6 7 8 9 10 11 rings 6 8 10 14 18 19 21 rings 6 9 11 13 16 17 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0002C52200000001 > <PUBCHEM_MMFF94_ENERGY> 103.3943 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.274 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18190483608769645464 1100329 8 18338515368916620512 11421498 54 17774729654163040441 11488393 25 18055927497645632919 11524674 6 17632570536086322998 11607047 141 15767000510065518271 12236239 1 18259703393366342352 12422481 6 18193834847296642802 12592029 89 18341056237367854163 12715332 25 18342737459307859813 12788726 201 17846233162649290696 13140716 1 18267870656654098531 133893 2 17699596674077883155 14028597 1 17131285571116791379 14790565 3 18409170999893929092 15042514 8 18266179628987465707 15131766 46 15215009599369828700 15196674 1 18333449841633555840 15274700 242 18042660902831228554 15849732 13 18408885148529536798 1601671 61 18409727322543566057 16728300 4 17679843943754008490 1813 80 16950279611881880588 18681886 176 18411411843351401257 19141452 34 18341327885859843988 19319366 153 17821727256648611050 19591789 44 18408882945032218893 20028762 73 18273212036681449431 20197701 30 18341889684234639123 20511986 3 18115013200171136108 20775438 99 16689872605188580415 21033648 29 18059558196661798400 21267235 1 18333739013186100488 23402539 116 18341325651981185893 23522609 53 18119562952995538301 23559900 14 18263360446392402528 23569917 315 18272376386233022239 3004659 81 17894914019158542888 3178227 256 18335995233101272097 3298306 158 18271529701954036606 335352 9 18334012792203948085 3383291 50 18335699459878337386 338550 245 18409451397076065286 340366 18 18337676424728697158 34934 24 18262517108768815752 350125 39 18409167718697053577 38695281 34 18272651212694504943 4017518 198 17775011181012435006 404807 14 16979015103260541758 4093350 32 16629693825644668623 4340502 62 17632859715848986950 465052 167 18188218692663629195 5104073 3 18408324397283588049 5265222 85 18271250534018114724 5385378 56 18058179340772358131 59755656 215 18335701581781494165 6138700 20 18334296418632018330 6669772 16 17703513203379178782 9953998 17 18128795574625674962 > <PUBCHEM_SHAPE_MULTIPOLES> 562.48 11.68 3.44 1.17 2.93 1.89 -0.07 -1.6 -1.72 -0.45 1.67 0.21 0.81 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1284.853 > <PUBCHEM_SHAPE_VOLUME> 292 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM033195: xi-8-Acetonyldihydrosanguinarine
