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Showing structure for FDB016461 (Vicenin 1)
44257662 -OEChem-12282200313D 68 72 0 1 0 0 0 0 0999 V2000 -1.5619 -1.5184 -0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 -0.4173 -1.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 -2.7435 1.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 -3.9212 2.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 -4.5151 0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5477 1.7317 1.6003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5609 0.6963 -0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8620 -0.0525 1.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 -1.6783 -0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9979 -0.7427 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 -1.7525 -3.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 3.0723 -0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 4.2859 0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8284 1.2661 0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -1.7760 -0.3188 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4983 -2.3546 1.0906 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4172 -3.5789 1.0565 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6886 -3.2979 0.2561 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3491 -2.6985 -1.1100 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4747 -0.4733 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0948 0.6772 -0.5194 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7855 0.5420 0.8481 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5844 0.7051 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2967 0.3494 0.6857 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8646 -0.4904 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 -0.7355 -0.3435 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1944 0.7427 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -2.3069 -1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8371 -0.4889 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 1.9228 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5262 1.9357 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 3.2031 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 1.8900 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 3.0998 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 1.7249 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 2.3265 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2518 0.9687 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9445 2.1721 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 0.8142 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4798 1.4159 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -2.4905 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 -1.6005 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 -4.4533 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 -2.6179 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 -3.4119 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 1.5957 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 -0.2926 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 1.2916 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -1.7182 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -1.5432 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2474 -3.1718 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1748 0.4248 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0113 -1.3101 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -3.4078 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 -3.1571 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 -5.1206 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 2.4820 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4353 -0.8827 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -1.5794 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1578 -1.4522 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 4.0195 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 -1.5021 -3.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 3.8464 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 2.9155 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 0.4933 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5988 2.6422 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0380 0.2224 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0221 0.7140 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 16 1 0 0 0 0 3 54 1 0 0 0 0 4 17 1 0 0 0 0 4 55 1 0 0 0 0 5 18 1 0 0 0 0 5 56 1 0 0 0 0 6 22 1 0 0 0 0 6 57 1 0 0 0 0 7 27 1 0 0 0 0 7 33 1 0 0 0 0 8 24 1 0 0 0 0 8 58 1 0 0 0 0 9 25 1 0 0 0 0 9 59 1 0 0 0 0 10 26 1 0 0 0 0 10 60 1 0 0 0 0 11 28 1 0 0 0 0 11 62 1 0 0 0 0 12 30 1 0 0 0 0 12 63 1 0 0 0 0 13 32 2 0 0 0 0 14 40 1 0 0 0 0 14 68 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 28 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 31 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44257662 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 7 21 10 9 19 5 8 13 14 16 20 15 12 2 3 6 18 17 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 55 1 -0.56 10 -0.68 11 -0.68 12 -0.53 13 -0.57 14 -0.53 15 0.42 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 -0.14 21 0.42 22 0.28 23 -0.14 24 0.28 25 0.08 26 0.28 27 0.08 28 0.28 29 0.28 3 -0.68 30 0.08 31 0.09 32 0.47 33 0.05 34 -0.14 35 0.03 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.08 5 -0.68 54 0.4 55 0.4 56 0.4 57 0.4 58 0.4 59 0.45 6 -0.68 60 0.4 61 0.15 62 0.4 63 0.45 64 0.15 65 0.15 66 0.15 67 0.15 68 0.45 7 -0.16 8 -0.68 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 26 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 donor 1 13 acceptor 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 donor 6 1 15 16 17 18 19 rings 6 2 21 22 24 26 29 rings 6 20 23 25 27 30 31 rings 6 35 36 37 38 39 40 rings 6 7 27 31 32 33 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 40 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 57 > <PUBCHEM_CONFORMER_ID> 02A3517E00000001 > <PUBCHEM_MMFF94_ENERGY> 131.586 > <PUBCHEM_FEATURE_SELFOVERLAP> 132.062 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18193271893391184459 10050765 1 18266182923290756852 102385 1 17976828910379377921 10319688 67 18339907261002261288 10675989 125 17179959637014463837 10864689 126 18267306430594710957 1100329 8 18410014368240890353 11007060 377 18272930497253744753 11135926 11 18263362496030578573 11136131 41 17970907757086321611 11421498 54 17201647649847732929 11578080 2 16773217617481465411 11991303 11 18113626702748880807 12422481 6 18057905699394067258 12440605 4 17979088389779036553 12838862 33 18339629054643933229 131258 38 16091825166297408299 13140716 1 18339360885312329912 13692114 37 18342736342954304279 13947930 73 17823719614461891499 140371 6 17470164125362146461 14117953 113 18410858724974012765 14295345 954 17846490482539543660 14856354 85 16588317063865895745 14866123 147 18335982047108886243 15131766 46 16228614162789984700 15297060 5 17060339596762550783 15361156 5 18271529784196835612 15629462 23 18125152986745064775 15849732 13 17821737108960839732 15927050 60 18408884001695056803 16112460 7 18199755747661597635 16628084 112 18044654192241175182 16728300 4 17315896790034057184 19301679 30 18049728721486568426 19311894 1 18339920519619154799 19319366 153 18114469959126303975 21133410 62 18115294580926975255 21133410 90 17203328957175667753 21781051 124 18041580081946166929 22311459 1 18411423869666050684 23536364 44 18263906886733819903 23558518 356 18048033262235423533 23559900 14 18272931631478648900 3178227 256 18335718113358971753 335352 9 18411986857709682092 3383291 50 18410860940659406329 404807 14 15189417031075936118 4073 2 18341893022262926670 469060 322 17676479576017655703 5104073 3 18269548498539894888 5171179 24 17772178975579981625 59755656 215 18340771429781157268 59755656 520 18186238424666478823 6086070 43 17131831006256421498 6669772 16 18198912418070101871 9896288 288 17042873604930605890 > <PUBCHEM_SHAPE_MULTIPOLES> 741.01 15.93 4.93 1.6 12.25 2.72 0.21 -4.56 -1.03 -5.62 -0.8 -0.24 1.32 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1631.452 > <PUBCHEM_SHAPE_VOLUME> 392.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016461 (Vicenin 1)
