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Showing structure for CHEM031038: Dehydroxypaxilline
71019045 -OEChem-03242310153D 64 69 0 1 0 0 0 0 0999 V2000 -3.8698 -1.1563 0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2826 1.2856 -1.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2681 -0.1042 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 -1.3278 0.3253 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 0.6500 0.7284 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2208 0.0779 0.2836 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9011 1.9875 -0.0947 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8689 1.2053 0.5203 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1889 -1.1549 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 3.0824 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 2.5878 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 -0.0509 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 2.2198 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2743 0.6967 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 0.7970 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 0.8995 2.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 -0.3616 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -1.6592 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 -0.5643 0.9432 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0293 0.0186 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1276 1.3117 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6467 -1.3183 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9391 -0.2359 0.2791 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5180 0.8073 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3432 0.2898 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1647 -1.0084 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 -2.3864 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2328 -0.7747 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8327 -2.0896 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9328 -1.6470 -1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5516 -2.0773 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 1.7918 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 1.3940 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 -0.9052 2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 -1.9785 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 3.9910 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 3.3512 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 3.3460 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 2.5396 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 2.7282 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 2.7812 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 1.4558 2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 1.4685 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 -0.0468 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 0.4579 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -0.7620 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 -1.1495 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 -2.1497 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -2.4564 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8436 -0.3114 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 -2.1541 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 2.2014 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 0.2771 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6700 1.3092 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 -3.4115 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2492 -0.5718 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5426 -2.8993 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8145 -2.2313 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7977 -0.9200 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0748 -2.3272 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4899 -2.5669 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7285 -1.6273 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 -2.8490 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0966 0.5083 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 24 2 0 0 0 0 3 26 1 0 0 0 0 3 64 1 0 0 0 0 4 12 1 0 0 0 0 4 22 1 0 0 0 0 4 51 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 16 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 20 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71019045 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.56 12 -0.33 13 0.18 14 -0.28 15 -0.18 19 0.42 2 -0.57 21 -0.14 22 -0.15 23 0.34 24 0.49 25 -0.15 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.68 4 0.03 5 0.18 51 0.27 52 0.15 54 0.15 55 0.15 56 0.15 57 0.15 64 0.4 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 1 4 donor 3 26 30 31 hydrophobe 5 4 12 15 20 22 rings 5 5 7 12 13 15 rings 6 1 14 19 21 23 24 rings 6 20 22 25 27 28 29 rings 6 5 6 7 8 10 11 rings 6 6 8 9 14 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 5 > <PUBCHEM_CONFORMER_ID> 043BAA2500000001 > <PUBCHEM_MMFF94_ENERGY> 121.447 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.422 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18131638885418890260 10670039 82 17240759554026082989 10693767 8 18341040869880313246 11524674 6 16487254383299611095 117089 54 17831300867823148571 11963148 33 18271518719955659654 12011746 2 18333168375167073931 12107698 1 18343584044875748797 12166972 35 18410578413395232245 12236239 1 17703794729641677864 12516196 113 18342737412522123008 12616971 3 15626220260556582513 12645989 146 18340205288772744559 12788726 201 18264486192218044840 13402501 40 18408323289144393470 13533116 47 18202001079291802664 13540713 4 17752778097223745825 13668630 136 17775008989871796222 13685833 64 18342741818868418314 13690498 29 18334008376808691605 13782708 43 17988921171514736630 14068700 675 17918276445671208336 14347332 77 18411415072892000617 14931854 50 18040713641040055490 15082195 135 18114477755499645460 15183329 4 18186520981906188002 15198563 99 17895755093239147645 15849732 13 17988924483451311486 16090146 7 17095824138728573794 17349148 13 17703795851071097745 17492 89 18051979117900846174 18603816 31 17203317945244095791 18608769 82 17531539779811696443 18681886 176 18040713709954659033 20028762 73 18059856164307936510 20105231 36 17894920637819399403 20567600 247 18272929427369128958 20775438 99 17694472129801568215 21033650 10 17095803213980859789 21130935 74 18200595916606407675 21150785 3 16660647370951779287 21267235 1 18410299116098231441 21279426 13 18334287643898022005 21682296 61 18412831283072141811 21792961 116 17968106296205809298 221357 26 18335137596192425480 22224240 67 9511458909865317673 22393880 68 18113887248476558309 23522609 53 18055949616637666976 23559900 14 18336263551949589561 23569914 152 17616497716192597967 23569943 247 18270683065353903563 24771750 20 17755593985601226380 2838139 119 12540703638880813886 3004659 81 18186519908496634144 335352 9 18408886235615146485 3383291 50 18410291423633294762 392239 28 9583517633173728527 437815 12 18411420609163140284 439807 62 18408043991916756927 46194498 28 17894910784520792020 465052 167 18202286909438736694 484989 97 18261402199008492419 5758199 1 8286201651789708103 59755656 215 18187082840885434850 6138700 20 18410013208615317251 6608658 132 15792004541929748701 86090 222 16701758068202703598 > <PUBCHEM_SHAPE_MULTIPOLES> 615.38 18.17 2.61 1.24 3.6 0.74 -0.16 -11.75 6 -1.11 0.04 0.6 -0.06 1.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1369.09 > <PUBCHEM_SHAPE_VOLUME> 328.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031038: Dehydroxypaxilline
