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Showing structure for CHEM008218: Dimepiperate
91679 -OEChem-10091909263D 39 40 0 0 0 0 0 0 0999 V2000 0.0541 1.3873 1.1562 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 -1.2042 0.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 -0.2787 0.7404 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 -0.4333 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 -1.5790 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 0.9034 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -1.5827 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 0.8476 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 1.5117 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -0.2191 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 0.3804 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 2.8910 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 1.4953 -1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9103 0.2941 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 -0.5012 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8504 -0.7352 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 -1.5302 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9418 -1.6473 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3767 -0.6159 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1287 -0.3955 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 -1.4699 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 -2.5359 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 1.6977 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 1.1531 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -2.3812 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -1.7846 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 0.6853 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 1.8084 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 3.0442 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 3.0057 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 3.7113 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 2.3042 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 1.6604 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 0.5579 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 0.9934 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 -0.4531 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -0.8261 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 -2.2404 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 -2.4485 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91679 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 41 45 46 13 40 5 20 38 22 39 19 25 17 11 37 43 3 26 15 24 42 27 36 14 31 8 34 12 35 44 6 23 29 21 33 10 4 32 18 28 16 2 7 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.37 10 0.77 11 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 3 -0.66 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 7 0.3 8 0.3 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 9 12 13 hydrophobe 6 11 14 15 16 17 18 rings 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0001661F00000001 > <PUBCHEM_MMFF94_ENERGY> 48.4867 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17676483904743406996 10618630 7 18408601470007808107 11552529 35 16988275499321399047 11759241 127 18261672662195152932 12173636 292 18051400782382722413 12346177 29 10591749974602066736 12553582 1 18339915004511985451 12592029 89 12319465385280915645 12633257 1 15625669426658748511 12714826 92 18272645710466657297 128620 24 17603587439109934094 13224815 77 18334007285601862506 13583140 156 13038897850420304895 14004511 7 10735879469271637502 14251764 30 18340217378721060655 15239191 94 17989203741998362022 15375462 189 18201439211384848402 16945 1 18337098064137452304 17349148 13 17603578617679449930 17357779 13 18261099816346690749 1813 80 18334862748566511237 18186145 218 18113897143817275882 18511873 20 11672064150984616288 192875 21 11602813614311739134 19422 9 18060421334642605778 200 152 17894347787069015440 20281475 54 18202559596501136603 20291156 8 18342175582990663445 20388580 30 18042124422180483695 20645476 183 17834668297373810589 20671657 53 17240755220393616013 20871999 31 18113609080650636799 21713013 43 18272374135784975604 22079108 93 8069749654585202423 22094290 60 18410856538175515597 22749437 52 10737286831370788598 22950370 63 18342183301326781043 23402539 116 18186517692351310758 23557571 272 18334013886813622148 23559900 14 18341604881154282752 23598288 3 18269265760119780909 23622692 88 18342749533394488803 2871803 45 18408595968049434286 312423 11 17895472506166086594 3323516 105 18272932752074223048 351380 180 11530475657825355958 6049 1 18059842948856720072 7615 1 17169536425047402520 83771 10 18202283614861268712 > <PUBCHEM_SHAPE_MULTIPOLES> 363.43 8.12 2.26 1.34 4.37 0.83 -0.14 -3.7 -0.81 -0.85 -0.33 -0.23 0.04 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 738.33 > <PUBCHEM_SHAPE_VOLUME> 212.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008218: Dimepiperate
