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Showing structure for CDB005026 (Phosphoribosyl-AMP)
11988267 -OEChem-09042100303D 59 62 0 1 0 0 0 0 0999 V2000 7.4590 0.8446 0.3828 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.1314 -3.2169 0.5020 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5929 -1.0156 0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 0.9754 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -2.2337 -1.8425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -3.7597 -0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8466 3.3106 -1.6096 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1648 2.9029 -0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2761 -0.2178 0.6888 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2741 -1.6369 0.8258 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4777 -0.0052 -0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7847 1.8796 -0.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3706 -3.4942 -0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 -3.2942 -0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0782 1.4709 1.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0791 -4.1086 1.7081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 0.2168 0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 1.4999 0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -0.4722 0.2407 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 2.4415 0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1196 3.7614 0.2728 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -1.0883 0.1541 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6581 -1.5894 -1.2455 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8149 -2.5296 -0.9702 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4722 1.9334 0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0551 2.0388 -1.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5732 -1.7979 0.1329 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5221 1.7541 -0.7856 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4635 0.6850 0.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3385 0.4641 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 -0.8539 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3304 -0.7270 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 1.8407 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 2.4741 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3101 1.4359 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 0.1114 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -1.7835 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 -0.7720 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 -2.7610 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 2.8829 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 1.2803 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 -2.4869 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0657 1.4639 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 0.7360 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3791 -1.4131 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -0.0851 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2061 -0.9591 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4391 -0.8422 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 1.5341 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6924 -0.5323 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 -1.5793 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 -4.3194 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 3.3332 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0907 2.6622 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 4.1733 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3379 0.3945 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 2.6669 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5609 -4.4161 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 -4.1739 -0.7515 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 15 2 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 23 1 0 0 0 0 5 51 1 0 0 0 0 6 24 1 0 0 0 0 6 52 1 0 0 0 0 7 26 1 0 0 0 0 7 53 1 0 0 0 0 8 28 1 0 0 0 0 8 54 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 17 35 1 0 0 0 0 18 25 1 0 0 0 0 18 34 1 0 0 0 0 18 36 1 0 0 0 0 19 30 1 0 0 0 0 19 36 2 0 0 0 0 20 33 1 0 0 0 0 20 35 2 0 0 0 0 21 34 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 27 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 27 31 1 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 32 1 0 0 0 0 29 44 1 0 0 0 0 30 33 2 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 33 34 1 0 0 0 0 35 49 1 0 0 0 0 36 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11988267 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 27 47 42 29 40 15 45 23 49 46 30 14 22 25 21 28 35 41 44 31 39 48 20 19 36 6 43 11 33 38 37 34 24 16 32 10 7 9 8 17 2 3 18 26 12 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 47 1 1.51 10 -0.55 11 -0.77 12 -0.77 13 -0.77 14 -0.77 15 -0.7 16 -0.7 17 0.05 18 -0.47 19 -0.58 2 1.51 20 -0.57 21 -0.85 22 0.54 23 0.28 24 0.28 25 0.65 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 -0.03 31 0.28 32 0.28 33 0.14 34 0.59 35 0.04 36 0.44 4 -0.56 49 0.15 5 -0.68 50 0.06 51 0.4 52 0.4 53 0.4 54 0.4 55 0.4 56 0.5 57 0.5 58 0.5 59 0.5 6 -0.68 7 -0.68 8 -0.68 9 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 26 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 21 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 17 20 35 cation 3 18 19 36 cation 3 18 21 34 cation 4 1 11 12 15 anion 4 2 13 14 16 anion 5 17 20 30 33 35 rings 5 3 22 23 24 27 rings 5 4 25 26 28 29 rings 6 18 19 30 33 34 36 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00B6ED2B00000001 > <PUBCHEM_MMFF94_ENERGY> 21.3186 > <PUBCHEM_FEATURE_SELFOVERLAP> 132.284 > <PUBCHEM_SHAPE_FINGERPRINT> 10391435 84 18410285926116476649 10462674 296 17768237269613895647 10835480 77 18265609884105982844 11828042 200 17326067642338473998 11963148 33 18410005538284365762 14168556 18 18340764970419272008 14461889 52 18413101763175473746 1454969 45 18343862204459473556 14659021 117 18187364363760569531 14840074 17 17489012761144577284 15183329 4 12685389396261130288 15361156 5 18202274772030418045 18608769 82 18411698803037882248 19611394 137 18411142476156348146 20511986 3 17386562432426313059 21223535 225 15068611657287215591 21458453 9 18343578573261240834 21781051 124 18131351896074060290 23559900 14 18412256216863459281 24771750 20 18118695541859244484 3246875 12 18341890814639109322 4073 2 18411983520609555691 437795 163 18335143154497226470 437795 51 17489581303857126328 4403749 210 18342728641666375511 4461854 278 17845383313028349247 4625314 4 18340207384911489204 484989 97 18343026597408319446 5265222 85 18191020111322358085 > <PUBCHEM_SHAPE_MULTIPOLES> 641.49 20.44 4.79 1.12 22.83 2.65 0.11 2.02 -1.51 -7.06 0.21 0 0.27 2.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 1342.669 > <PUBCHEM_SHAPE_VOLUME> 365.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005026 (Phosphoribosyl-AMP)
