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Showing structure for CHEM027922: Fonsecinone B
101301306 -OEChem-09042105383D 71 76 0 1 0 0 0 0 0999 V2000 -1.1874 -2.4948 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 -3.7193 1.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4246 -0.4378 -0.9684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 0.0573 -1.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -0.2712 2.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0770 -2.9294 -1.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6248 2.1116 -0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3330 0.1908 1.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 4.6571 0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 0.2208 -2.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 0.3807 -2.8812 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -0.1563 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 -1.4057 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -3.7203 0.3329 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3394 -1.4892 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -3.9846 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 1.0190 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 -0.1056 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5485 0.9297 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 -2.8107 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 -0.3317 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 0.0023 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3295 0.0518 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 -4.8419 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 -0.1655 1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6838 -0.0091 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 2.2819 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 2.1067 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -0.1177 2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 0.1603 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 3.4404 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 3.3529 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 0.0404 1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 0.2078 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 0.1483 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 0.3213 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3402 0.2973 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1300 0.3625 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 -1.1839 -2.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 -0.3254 4.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5766 2.0246 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 5.7998 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7135 0.3346 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5552 -4.8693 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 -4.1245 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 -4.6634 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -4.8934 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 -5.8133 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.4030 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 -0.1606 3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3739 4.2190 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7981 -3.9560 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 -0.0053 2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 -1.3322 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 0.4457 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 -1.0906 -3.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -1.4027 -2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 -2.0152 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 0.4784 -2.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -1.2195 4.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 0.5988 4.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 -0.4084 4.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5480 1.7698 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6620 2.9936 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3050 1.2556 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 6.6803 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 5.7852 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 5.9151 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4924 0.4191 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9025 -0.5791 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8105 1.1914 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 52 1 0 0 0 0 3 21 1 0 0 0 0 3 54 1 0 0 0 0 4 22 1 0 0 0 0 4 39 1 0 0 0 0 5 25 1 0 0 0 0 5 40 1 0 0 0 0 6 20 2 0 0 0 0 7 28 1 0 0 0 0 7 41 1 0 0 0 0 8 35 1 0 0 0 0 8 37 1 0 0 0 0 9 31 1 0 0 0 0 9 42 1 0 0 0 0 10 30 1 0 0 0 0 10 59 1 0 0 0 0 11 36 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 23 30 2 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 26 33 2 0 0 0 0 27 31 2 0 0 0 0 27 49 1 0 0 0 0 28 32 2 0 0 0 0 29 50 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 32 51 1 0 0 0 0 33 35 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 38 1 0 0 0 0 37 38 2 0 0 0 0 37 43 1 0 0 0 0 38 55 1 0 0 0 0 39 56 1 0 0 0 0 39 57 1 0 0 0 0 39 58 1 0 0 0 0 40 60 1 0 0 0 0 40 61 1 0 0 0 0 40 62 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 43 69 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101301306 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 44 1 -0.36 10 -0.53 11 -0.57 13 0.08 14 0.56 15 0.09 16 0.06 2 -0.68 20 0.42 21 0.08 22 0.08 25 0.08 27 -0.15 28 0.08 29 -0.15 3 -0.53 30 0.08 31 0.08 32 -0.15 33 -0.15 34 0.09 35 0.08 36 0.47 37 -0.06 38 -0.14 39 0.28 4 -0.36 40 0.28 41 0.28 42 0.28 43 0.14 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.4 53 0.15 54 0.45 55 0.15 59 0.45 6 -0.57 7 -0.36 8 -0.16 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 10 donor 1 11 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 13 14 15 16 20 rings 6 12 13 15 17 19 21 rings 6 17 19 27 28 31 32 rings 6 18 22 23 25 26 29 rings 6 23 26 30 33 34 35 rings 6 8 34 35 36 37 38 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 43 > <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> 306 > <PUBCHEM_CONFORMER_ID> 0609BC3A00000001 > <PUBCHEM_MMFF94_ENERGY> 192.9022 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.504 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18201721713776757961 10411042 1 18050843618594384583 11049842 53 17692229864524805323 11434127 23 18200304429454613492 11443803 9 18187643566457143049 11763715 3 17757016732139959244 12107698 1 18409727400486467260 12128747 34 18201160945429736118 12236239 1 17749385953549208717 12741549 16 17417534739010300219 12758862 11 18202560692371873424 12788726 201 18334571378038138531 13617811 41 18337948988202961957 13782708 43 17632290245887751918 13911987 19 18263347111463097165 13947920 75 18334289877059060460 14040221 97 17414985040687685008 14068700 675 18263358255942400222 14856354 85 18411138081998719878 15064981 113 18265049146487097702 15131766 46 14348370088733610590 15297060 5 18341890762888641889 15324884 4 17487027185300227225 15328829 1 17749104478968253912 15361156 5 17775278404322324616 15419008 47 17846214505263377249 15439362 3 17978227154040465166 15876981 60 18261958547786960804 16067689 68 18263341657160644762 16114785 44 16772418152796463707 16988056 13 15669841859074715293 19319366 153 17458902639454558441 20511986 3 17676194771687214996 21033650 10 18264509329380772176 21133410 127 17467353322734159788 21792961 116 17489872618867558076 21796203 349 18117869753218705177 23559900 14 18201997737780566860 3418910 222 18193282025663076100 3610482 184 17968393307252679862 42626532 9 18047753985902317082 469060 322 18339098025198381145 5080951 261 18340497745875291138 5265222 85 18269552904801994938 550186 7 18343018865475430037 6009941 240 18272650156448839950 6608658 132 18187080620266251100 6700243 42 17768848507872972694 9981440 41 18191595155381036449 > <PUBCHEM_SHAPE_MULTIPOLES> 820.36 15.74 5.09 2.33 28.59 0.99 1.49 5.37 -4.31 -11.63 0.13 2.19 -0.55 -0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 1859.899 > <PUBCHEM_SHAPE_VOLUME> 429 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027922: Fonsecinone B
