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Showing structure for BMDB0005788 (Theaflavin)
22833651 -OEChem-10221915443D 65 70 0 1 0 0 0 0 0999 V2000 -4.6741 -0.2535 -0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 -0.2210 0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8032 1.3786 2.0578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 -0.3658 -2.5306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4443 -1.4320 1.7863 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 -3.1871 2.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5681 3.6209 0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 -4.3754 0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6978 3.2461 -1.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 -4.0501 -1.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3417 -0.6916 -0.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5885 0.7135 2.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 0.6240 -0.2485 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6635 1.8173 0.7055 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6476 0.3200 -0.5404 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2385 0.7377 -1.8912 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9003 2.6357 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 -0.1901 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 1.8334 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -0.7111 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0693 1.7421 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -0.7149 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1444 1.5310 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 0.0888 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8932 0.3715 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -0.1696 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 -2.0467 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 0.5428 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 -1.3009 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -2.1754 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -2.0110 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3575 2.2871 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 -3.1149 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3237 2.2593 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9933 -0.4465 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 -3.0986 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6112 0.2603 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4534 1.4713 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2717 0.1047 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1415 1.9859 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 0.9840 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 0.9905 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 2.4517 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 1.2014 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 1.0989 -2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 3.2409 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1586 3.3086 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 2.7872 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9036 1.9386 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 0.9202 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 0.8239 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 -2.3435 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8357 2.1700 2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8464 -1.5122 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 -0.0579 -3.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3298 -0.5210 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4533 1.8937 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0584 2.5486 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -0.6499 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 -3.1361 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5165 3.8122 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 -4.9992 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5358 3.6357 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0332 -1.6074 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1911 -0.0073 3.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 15 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 53 1 0 0 0 0 4 16 1 0 0 0 0 4 55 1 0 0 0 0 5 29 1 0 0 0 0 5 59 1 0 0 0 0 6 30 1 0 0 0 0 6 60 1 0 0 0 0 7 32 1 0 0 0 0 7 61 1 0 0 0 0 8 33 1 0 0 0 0 8 62 1 0 0 0 0 9 34 1 0 0 0 0 9 63 1 0 0 0 0 10 36 2 0 0 0 0 11 39 1 0 0 0 0 11 64 1 0 0 0 0 12 41 1 0 0 0 0 12 65 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 24 2 0 0 0 0 18 29 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 26 1 0 0 0 0 20 31 2 0 0 0 0 21 25 1 0 0 0 0 21 32 2 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 34 2 0 0 0 0 24 50 1 0 0 0 0 25 35 2 0 0 0 0 26 51 1 0 0 0 0 27 30 1 0 0 0 0 27 33 2 0 0 0 0 28 37 2 0 0 0 0 29 30 2 0 0 0 0 31 36 1 0 0 0 0 31 52 1 0 0 0 0 32 38 1 0 0 0 0 33 36 1 0 0 0 0 34 40 1 0 0 0 0 35 39 1 0 0 0 0 35 54 1 0 0 0 0 37 41 1 0 0 0 0 37 56 1 0 0 0 0 38 39 2 0 0 0 0 38 57 1 0 0 0 0 40 41 2 0 0 0 0 40 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22833651 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 65 89 27 15 34 51 63 102 13 61 56 79 90 73 45 80 33 82 42 104 47 60 70 5 29 57 98 97 58 91 101 81 67 88 83 41 71 64 94 55 87 39 99 8 16 92 62 59 85 69 48 46 22 75 30 32 100 52 44 28 53 95 96 35 38 49 19 25 12 84 86 50 93 20 103 54 43 17 36 9 76 7 40 66 37 78 23 26 72 18 77 3 74 24 6 31 21 4 10 14 11 68 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 55 1 -0.36 10 -0.57 11 -0.53 12 -0.53 13 0.42 14 0.28 15 0.42 16 0.28 17 0.14 18 -0.14 19 0.14 2 -0.36 20 -0.14 21 -0.14 23 -0.14 24 -0.15 25 0.08 26 -0.15 28 0.08 29 0.08 3 -0.68 30 0.08 31 -0.14 32 0.08 33 0.09 34 0.08 35 -0.15 36 0.54 37 -0.15 38 -0.15 39 0.08 4 -0.68 40 -0.15 41 0.08 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.4 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.53 60 0.45 61 0.45 62 0.45 63 0.45 64 0.45 65 0.45 7 -0.53 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 13 14 17 21 25 rings 6 18 22 24 27 29 30 rings 6 2 15 16 19 23 28 rings 6 21 25 32 35 38 39 rings 6 23 28 34 37 40 41 rings 7 20 22 26 27 31 33 36 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 998 > <PUBCHEM_CONFORMER_ID> 015C69F300000001 > <PUBCHEM_MMFF94_ENERGY> 147.2332 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.601 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 11455893585280016747 10305334 12 17386005117454758466 10838868 160 18411976932641874785 11007060 377 18338529560422172019 11135609 187 18410295783778720113 11146851 88 18335139812818043684 11297750 10 17682115474932340214 11443803 9 18334286596105460571 12013929 27 11886859232988927144 12440610 7 18262255351660810271 12522641 68 18131071567125917382 12592606 108 8646765599936295005 12758862 56 11169911697279450077 13248334 5 18193839237055042718 13540713 4 18264796331358855498 13673619 4 9511463320580771102 13811026 1 18411140220754860386 14040221 310 17844797274026433567 14118638 360 16702026339858887185 14294032 229 18200317765570978406 15289351 153 17988078886464528136 15320294 125 17895182317338775498 15320295 40 15502370150260463943 15684393 108 13110969712614390052 15840311 113 18261108561638629058 15890870 6 18342176691910422964 16067689 68 13984668092443363747 16758388 162 18334283272460260592 16994733 274 17988920059418867805 19053607 189 18335431136085926364 19302320 297 18041006175552831452 19304144 158 18337104567525151021 20105231 36 11743838084688624533 20554085 129 18201711869411132362 21033648 29 18337403703064543238 21403212 168 17748819709319032811 21585481 151 10737291238308460257 23516275 100 18335422352678249220 24180151 214 17275111621762710659 24771293 8 18334859403235738013 25269216 80 16414897760679482093 2851757 15 18410576175780379810 3411729 13 18336263453703808074 3918712 181 18343301483426014496 4073 2 18335427846800360155 4330586 98 12103560936050766860 44249763 50 17632005455580786838 44880168 125 12107785254802046024 4756326 101 17240749697772464597 5109719 28 18342747320473832217 5372103 7 16199570516488348336 5470011 282 13686300192823817600 57527293 21 16443356411309030782 5937810 71 17489032566061958953 6371009 1 18335145297348999061 9849439 229 18410857672811974446 99344 41 18409167697554494253 > <PUBCHEM_SHAPE_MULTIPOLES> 773.33 27.82 3.95 1.7 7.38 2.69 0.37 -27.09 2.67 -0.36 -0.1 -3.33 0.17 0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1740.489 > <PUBCHEM_SHAPE_VOLUME> 401.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0005788 (Theaflavin)
