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Showing structure for BMDB0109720 (Cyclic ADP-ribose)
46875477 -OEChem-12272206313D 56 60 0 1 0 0 0 0 0999 V2000 -0.6274 -3.3900 0.6104 P 0 0 2 0 0 0 0 0 0 0 0 0 2.1921 -3.5009 -0.2436 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.3312 0.1274 1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 0.5256 -1.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7396 0.7389 -0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6158 -1.5687 -1.6203 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 3.0065 1.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 1.7216 -0.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -2.1190 0.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 -2.2840 -0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 -2.7935 0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 -4.3351 -0.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 -4.3270 -1.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -4.0634 1.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 -4.3181 0.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 2.1774 0.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 1.8968 -0.3631 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 0.6507 -0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 4.1407 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 4.3667 -0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7482 1.2668 0.4892 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3149 0.7320 -0.8279 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8061 -0.6981 -0.8592 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7558 1.7537 -0.5591 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4918 1.7192 0.7765 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8097 -1.0595 0.6164 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 0.9160 0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1838 -0.1327 -0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9630 -2.2691 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 -1.3525 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 1.8848 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 3.1100 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7443 3.1918 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7251 3.5487 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 0.7363 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 1.7972 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0292 1.3019 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7901 -0.7177 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 2.5759 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 1.2027 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8339 -1.2442 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 0.5138 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9184 -0.4514 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 -3.1799 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -2.3737 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 -1.8441 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 -1.0810 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 4.0550 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 -0.1956 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0221 1.6678 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 -1.2078 -2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 2.8900 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 1.1561 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 5.1012 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 -3.9531 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -4.9274 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 14 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 15 2 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 22 1 0 0 0 0 5 50 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 25 1 0 0 0 0 7 52 1 0 0 0 0 8 27 1 0 0 0 0 8 53 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 16 21 1 0 0 0 0 16 31 1 0 0 0 0 16 34 1 0 0 0 0 17 24 1 0 0 0 0 17 33 1 0 0 0 0 17 35 1 0 0 0 0 18 31 1 0 0 0 0 18 35 2 0 0 0 0 19 32 1 0 0 0 0 19 34 2 0 0 0 0 20 33 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 29 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 34 48 1 0 0 0 0 35 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 46875477 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 9 2 6 14 4 10 3 7 13 8 5 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 44 1 1.51 10 -0.55 11 -0.54 12 -0.77 13 -0.77 14 -0.7 15 -0.7 16 0.05 17 -0.47 18 -0.58 19 -0.57 2 1.51 20 -0.85 21 0.54 22 0.28 23 0.28 24 0.65 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 -0.03 32 0.14 33 0.59 34 0.04 35 0.44 4 -0.56 48 0.15 49 0.06 5 -0.68 50 0.4 51 0.4 52 0.4 53 0.4 54 0.4 55 0.5 56 0.5 6 -0.68 7 -0.68 8 -0.68 9 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 22 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 20 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 3 16 19 34 cation 3 17 18 35 cation 3 17 20 33 cation 5 16 19 31 32 34 rings 5 3 21 22 23 26 rings 5 4 24 25 27 28 rings 6 17 18 31 32 33 35 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 1 > <PUBCHEM_CONFORMER_ID> 02CB435500000001 > <PUBCHEM_MMFF94_ENERGY> 53.1605 > <PUBCHEM_FEATURE_SELFOVERLAP> 111.929 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17334739434865039376 10653451 467 17682407189375426387 11136131 41 18334286540951601674 11513181 2 18201158737152161158 12038231 1 18121224181672077858 12553582 1 18265915707109310780 12788726 201 18411133658361629408 12838863 1 18266155387896888346 13122387 1 16607448260787168435 13140716 1 17977113670783816040 13402501 40 18409732880563536758 144659 178 18336273426549343372 15320467 1 18266461099326129306 15351339 4 18335689513155423073 15927050 60 18052258384340908348 17093844 170 18410008858113893008 19591789 44 18265618667218494784 19930381 70 18265615390068582291 20028762 73 18200588228029132286 20642791 35 18122063105366282143 20764821 26 18122349244033930647 21133410 38 18057329392651258369 21796203 349 17323841066571988184 22113638 7 17979917438377841726 23559900 14 18338794627764923600 238918 7 18271809055765554750 3027735 51 18410856534471729993 325973 47 18194403518125292684 3298306 158 18334856156008145463 354706 35 17833543879441461725 45266715 3 17982416547362930557 463206 1 18338522945455253985 5047190 48 17691405634879616808 59755656 215 18408886209217894164 6004065 56 18054210305611856159 6433294 58 18267589005288310034 > <PUBCHEM_SHAPE_MULTIPOLES> 626.78 9.61 6.87 1.14 0.02 3.41 0.02 -1.81 -1.09 -2.03 0.63 0.27 0.78 0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 1328.851 > <PUBCHEM_SHAPE_VOLUME> 351.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109720 (Cyclic ADP-ribose)
