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Showing structure for CHEM019814: Piragliatin
10432339 -OEChem-10091914293D 48 50 0 1 0 0 0 0 0999 V2000 1.9689 2.8743 2.4062 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 3.7390 -0.4817 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 -4.8543 -1.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 -0.6920 1.7825 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 3.8927 -1.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 4.8436 0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -0.3906 -0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 0.3108 -1.5688 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8221 0.5712 0.9439 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 -2.7030 0.5417 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1589 -3.7996 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 -2.2011 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 -3.3518 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -4.4365 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3835 -1.1227 0.1030 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6956 -4.2855 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 0.1047 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 -0.7179 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 0.8410 1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9869 0.4491 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 1.9676 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 1.5759 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 2.3351 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9624 0.0408 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6697 3.2814 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5445 0.1636 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8812 0.7181 -1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4797 0.8462 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.8785 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 -4.5478 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -3.4035 2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 -3.0407 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -1.8216 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -3.9442 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 -2.6220 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 -3.8763 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 -5.4869 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5128 -1.5816 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 0.5573 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -0.1338 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 -0.4519 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 1.8292 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 3.1521 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3865 4.0865 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 2.3605 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 -0.0338 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 0.9393 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5064 1.1737 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 7 41 1 0 0 0 0 8 24 2 0 0 0 0 8 27 1 0 0 0 0 9 26 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 24 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10432339 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 33 10 15 35 50 20 23 14 37 28 22 52 40 46 48 36 41 34 43 51 49 7 19 47 31 32 42 8 17 11 44 26 25 27 6 30 3 9 4 29 24 39 18 45 21 5 2 16 13 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.18 13 0.06 14 0.06 15 0.2 16 0.45 17 -0.14 18 0.57 19 -0.15 2 1.2 20 -0.15 21 0.18 22 -0.15 23 -0.01 24 0.43 25 0.11 26 0.16 27 0.16 28 0.16 3 -0.57 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.65 7 -0.55 8 -0.62 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 5 10 11 13 14 16 rings 6 17 19 20 21 22 23 rings 6 8 9 24 26 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 9 > <PUBCHEM_CONFORMER_ID> 009F2F5300000001 > <PUBCHEM_MMFF94_ENERGY> 69.7962 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.692 > <PUBCHEM_SHAPE_FINGERPRINT> 102385 1 18337107990208793859 10675989 125 18341905108022043920 10721379 63 18340499875814754061 10815517 723 17335903383655275425 11331351 85 17555734309488893635 11386260 185 18121196720627692989 11582403 64 16052902338783295424 12788726 201 17109042222894776458 13134695 92 18266173933718198583 133893 2 18340503174455236643 13540713 4 18040444304580089587 13590594 115 17977670801584559401 13955234 65 18335425655839174483 14114211 68 18265632016547050137 14556957 393 17687218321033850630 15081414 286 18337668594776794146 15163728 17 18191593149478496989 15198563 99 17691410707182720398 15775530 1 18189066437498889491 16988056 13 18190446169793148765 17980427 26 17986367066396965820 1813 80 18055349128912405039 18470217 77 16613620455378535904 18785283 64 18260823808589158330 20238998 120 18121492449977657664 21033648 29 17980196705836983841 21120745 212 17691703190403261702 21304303 282 17622983000243748206 2132832 1 18056479448572171673 21365058 113 18194691358650069255 21927370 108 17905339424608707594 23559900 14 18187643545356677531 24771750 20 18263659500944108014 255183 313 17331704829389588395 283562 15 17762615492778630439 3057174 1 18267303321017030254 376196 1 18115585001302562121 38695281 34 18265047110588202530 4017518 198 18200593713942286606 5219985 13 18046065127505053941 5265222 85 17973463271475241356 5385378 56 18410016546047662097 57124632 79 18335700580732211217 6823239 73 16950855700287530895 7471813 234 18129096711150334779 77188 2 18121778322900886510 9841814 1 18116422649043852627 9981440 41 18119246409683429561 > <PUBCHEM_SHAPE_MULTIPOLES> 543.53 10.58 7.16 1.76 24.05 3.85 0.14 -5.38 -2.1 -16.11 -0.93 -0.48 -0.32 0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 1139.311 > <PUBCHEM_SHAPE_VOLUME> 308.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019814: Piragliatin
