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Showing structure for CDB000347 (cannabisin d)
44584134 -OEChem-12282219583D 82 86 0 1 0 0 0 0 0999 V2000 -1.5859 0.4760 0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -1.5051 4.9363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 -3.2231 -1.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 0.4718 3.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7253 -0.0079 -3.9135 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 -2.7799 -3.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 4.6879 2.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 2.4368 -0.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 1.2747 -1.4314 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 -2.7699 0.3432 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -0.2647 -0.3840 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1012 -0.7026 -0.7265 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7513 -0.5867 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 -1.9055 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -0.9299 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -1.5838 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 -2.3215 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 0.4040 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 0.0971 1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 -1.8861 3.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -2.6992 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 -0.1567 -2.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -2.3211 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 -0.2063 2.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 -1.1975 3.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 2.4102 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9636 -0.7743 -3.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 -2.9387 -2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0614 -2.1654 -3.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9835 -3.4933 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 3.7354 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2182 -2.8791 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 3.9887 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4786 -1.4619 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 -2.5323 5.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 4.6631 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 3.5492 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 1.4062 -3.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 -0.3947 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2845 -1.2190 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 4.8977 1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 3.7841 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 4.4583 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1554 0.9153 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5260 0.0911 -1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9614 1.1583 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 0.8219 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 -0.9005 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -3.2018 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.8664 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 -2.6665 3.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 0.9196 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 -2.9649 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 1.1062 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 2.4261 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 2.2630 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 -2.3466 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 -4.0233 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 -4.5187 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 -3.5374 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 3.7536 -2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 4.5583 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0954 -3.4996 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1094 -2.8966 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 1.1208 2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 -3.7429 -3.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -2.6445 6.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -3.4986 5.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 -2.2520 5.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 5.0081 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 3.0276 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 1.7174 -4.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8632 1.7815 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 1.8571 -4.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2886 -0.5680 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7281 -2.0424 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 5.4229 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 3.4361 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7148 1.7424 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1552 0.2669 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 4.3115 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7719 2.4187 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 25 1 0 0 0 0 2 35 1 0 0 0 0 3 21 2 0 0 0 0 4 24 1 0 0 0 0 4 65 1 0 0 0 0 5 27 1 0 0 0 0 5 38 1 0 0 0 0 6 29 1 0 0 0 0 6 66 1 0 0 0 0 7 43 1 0 0 0 0 7 81 1 0 0 0 0 8 46 1 0 0 0 0 8 82 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 9 54 1 0 0 0 0 10 21 1 0 0 0 0 10 30 1 0 0 0 0 10 57 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 48 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 49 1 0 0 0 0 19 24 1 0 0 0 0 19 50 1 0 0 0 0 20 25 1 0 0 0 0 20 51 1 0 0 0 0 22 27 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 26 31 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 39 2 0 0 0 0 34 40 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 41 1 0 0 0 0 36 70 1 0 0 0 0 37 42 2 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 44 1 0 0 0 0 39 75 1 0 0 0 0 40 45 2 0 0 0 0 40 76 1 0 0 0 0 41 43 2 0 0 0 0 41 77 1 0 0 0 0 42 43 1 0 0 0 0 42 78 1 0 0 0 0 44 46 2 0 0 0 0 44 79 1 0 0 0 0 45 46 1 0 0 0 0 45 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44584134 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 11 80 47 75 19 52 91 1 74 3 62 21 26 71 37 70 9 39 76 4 72 77 29 67 42 83 55 30 25 14 92 51 2 13 16 61 93 53 59 33 31 79 38 7 44 86 85 69 81 66 41 82 63 6 84 17 15 68 22 88 78 24 57 36 65 60 48 87 12 73 35 10 8 89 50 40 20 46 18 54 56 45 90 32 64 34 27 49 5 58 23 43 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 66 1 -0.57 10 -0.73 11 0.29 12 0.2 13 -0.14 14 -0.12 15 -0.14 16 0.03 17 -0.18 18 0.57 19 -0.15 2 -0.36 20 -0.15 21 0.62 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.3 27 0.08 28 -0.15 29 0.08 3 -0.57 30 0.3 31 0.14 32 0.14 33 -0.14 34 -0.14 35 0.28 36 -0.15 37 -0.15 38 0.28 39 -0.15 4 -0.53 40 -0.15 41 -0.15 42 -0.15 43 0.08 44 -0.15 45 -0.15 46 0.08 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 57 0.37 58 0.15 6 -0.53 65 0.45 66 0.45 7 -0.53 70 0.15 71 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.53 80 0.15 81 0.45 82 0.45 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 11 12 13 14 16 17 rings 6 13 16 19 20 24 25 rings 6 15 22 23 27 28 29 rings 6 33 36 37 41 42 43 rings 6 34 39 40 44 45 46 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 46 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 02A84CC60000000B > <PUBCHEM_MMFF94_ENERGY> 133.3439 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.15 > <PUBCHEM_SHAPE_FINGERPRINT> 10169797 241 18189060970447950971 10305334 12 17468172884297860512 10439779 11 18264189363181247353 11578080 2 17489022772528733807 11763715 3 18042102354560051818 12355185 1 18115038402379476281 12422481 6 18050824891851042281 12788726 201 18115035099692030783 14040222 75 18264752282658545077 15328829 1 17313665932560430298 19319366 153 17458067087805734731 21133665 82 17470169619401603668 23559900 14 18130799974926378527 3493558 16 17773901820101151369 508180 173 18050880941252863108 > <PUBCHEM_SHAPE_MULTIPOLES> 889.74 11.68 6.39 4.99 19.47 8.36 -3.38 -3.95 6.56 -0.57 -2.06 -11.99 -3.91 1.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1939.639 > <PUBCHEM_SHAPE_VOLUME> 481.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000347 (cannabisin d)
