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Showing structure for FDB012205 (Procyanidin B3)
146798 -OEChem-09042105493D 68 73 0 1 0 0 0 0 0999 V2000 -1.4464 0.4826 1.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -0.2925 -0.7883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 3.3885 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 -2.8880 -3.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 3.8459 0.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 1.2693 -2.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 1.2472 2.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 -2.0594 4.8693 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6816 0.3047 -2.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5812 2.1288 -1.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -4.7847 1.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 -5.2174 0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 1.9508 0.8326 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3818 2.0627 0.0925 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1023 1.7519 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 1.7934 1.0607 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9383 0.8947 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 0.6092 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 0.4187 -1.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -1.9073 -2.1996 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9927 -1.3013 -1.8025 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2522 -0.8059 -2.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 0.2266 2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 2.7226 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 1.8808 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 0.5855 2.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1774 1.4058 -1.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 2.5517 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 -2.3509 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 -0.7762 3.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -0.4024 3.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 1.0454 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -1.0896 3.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 2.7964 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3932 -3.0961 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -2.5656 -1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4135 1.1260 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 2.8771 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3669 2.0418 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -4.0614 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -3.5308 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -4.2785 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 2.8865 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 1.3921 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5253 2.5299 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -2.3810 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 -0.8317 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 -0.5405 -3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 -1.1929 -2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 3.3154 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 4.0061 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 -1.3008 3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 -0.6421 4.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 0.3189 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 3.4538 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 -3.2354 -3.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 -2.9216 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -1.9899 -2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 4.2069 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7833 2.0465 -2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 0.8966 3.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8144 3.5950 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0141 -3.6888 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 -2.4299 4.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5819 0.4957 -2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1098 2.8151 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 -4.4941 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 -5.2277 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 20 1 0 0 0 0 4 56 1 0 0 0 0 5 24 1 0 0 0 0 5 59 1 0 0 0 0 6 27 1 0 0 0 0 6 60 1 0 0 0 0 7 26 1 0 0 0 0 7 61 1 0 0 0 0 8 33 1 0 0 0 0 8 64 1 0 0 0 0 9 37 1 0 0 0 0 9 65 1 0 0 0 0 10 39 1 0 0 0 0 10 66 1 0 0 0 0 11 40 1 0 0 0 0 11 67 1 0 0 0 0 12 42 1 0 0 0 0 12 68 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 24 2 0 0 0 0 16 25 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 26 2 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 29 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 30 2 0 0 0 0 24 28 1 0 0 0 0 25 32 2 0 0 0 0 25 34 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 28 50 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 37 1 0 0 0 0 32 54 1 0 0 0 0 34 38 2 0 0 0 0 34 55 1 0 0 0 0 35 40 1 0 0 0 0 35 57 1 0 0 0 0 36 41 2 0 0 0 0 36 58 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 146798 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 20 31 41 38 22 3 36 29 10 28 24 2 39 21 33 32 9 37 4 19 30 34 11 26 25 40 12 27 18 35 7 23 17 15 6 8 13 5 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 61 1 -0.36 10 -0.53 11 -0.53 12 -0.53 13 0.29 14 0.28 15 -0.14 16 0.42 17 -0.14 18 0.08 19 -0.14 2 -0.36 20 0.28 21 0.42 22 0.14 23 0.08 24 0.08 25 -0.14 26 0.08 27 0.08 28 -0.15 29 -0.14 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.08 4 -0.68 40 0.08 41 -0.15 42 0.08 5 -0.53 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.45 6 -0.53 60 0.45 61 0.45 62 0.15 63 0.15 64 0.45 65 0.45 66 0.45 67 0.45 68 0.45 7 -0.53 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 donor 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 16 17 23 rings 6 15 18 19 24 27 28 rings 6 17 23 26 30 31 33 rings 6 2 18 19 20 21 22 rings 6 25 32 34 37 38 39 rings 6 29 35 36 40 41 42 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 986 > <PUBCHEM_CONFORMER_ID> 00023D6E00000001 > <PUBCHEM_MMFF94_ENERGY> 134.2918 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.58 > <PUBCHEM_SHAPE_FINGERPRINT> 10258939 38 17549536766449829000 11093857 51 18127679432135877663 11582403 64 17967822642941980012 12156800 1 18268695272667950002 12788726 201 17905588249454542967 13636023 20 17696473983740216236 13726171 33 17981038927881292569 14068700 675 17125648202965063062 15219462 58 17463138186569289840 15324884 4 17685828701497157644 15444296 8 17119690374724614994 15968369 26 17986927748860745573 16067690 210 17759509363322737955 17909252 39 16773791515601624887 17974551 9 15600799675738337855 20587220 17 16082464745354097535 20764821 26 18268126735679605079 21304303 282 17606118630914993048 23559900 14 16844995837378503681 238 59 18124620611723774412 238918 7 16267947009008303271 24941158 1 15937237894776774175 27425 322 17531826751745354021 3493558 16 14645263765565645636 469060 322 17619950521789471590 5081480 168 13049060421916791053 563151 248 18115286944206506720 57527452 28 17769371622216459402 6376802 137 16342304541428656070 6823239 73 16055455164655023661 > <PUBCHEM_SHAPE_MULTIPOLES> 793.91 8.43 5.89 4.16 9.56 7.22 4.52 -9.28 -7.54 2.42 -0.56 -3.6 1.85 0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1787.338 > <PUBCHEM_SHAPE_VOLUME> 412.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012205 (Procyanidin B3)
