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Showing structure for #
24798720 -OEChem-10081917093D 44 44 0 1 0 0 0 0 0999 V2000 5.4090 -0.0554 0.0564 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3626 1.2414 -0.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 -1.0050 -0.8782 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -2.3181 -0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 1.7080 1.8469 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 0.2021 0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4503 3.3961 -1.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 -2.9381 1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1277 -0.7207 0.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5842 -1.6403 0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 0.0554 -1.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3769 0.8238 0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 1.6820 0.1701 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0101 -0.3945 -0.0431 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0489 1.1198 -0.2647 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3660 -0.9548 -0.4164 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4921 -0.1561 0.2504 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1325 1.8041 0.4298 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8702 -0.5860 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -2.1995 -0.2974 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8995 2.7761 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 -3.1312 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 -1.8480 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2153 3.1390 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 -0.6049 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 1.3013 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -0.9404 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 -0.2937 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 2.8692 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -0.4201 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 -1.6448 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 1.2809 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 -2.3364 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -2.7105 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 2.4607 2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 -3.3387 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 -4.0817 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6881 -2.6736 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0966 3.2410 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5703 4.0905 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9519 2.3598 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 -2.7055 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4806 -2.0349 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3329 0.0027 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 2 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 16 1 0 0 0 0 4 33 1 0 0 0 0 5 18 1 0 0 0 0 5 35 1 0 0 0 0 6 19 1 0 0 0 0 7 21 2 0 0 0 0 8 23 1 0 0 0 0 8 42 1 0 0 0 0 9 23 2 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24798720 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 33 23 24 3 10 32 21 18 7 31 17 16 29 26 14 30 2 11 5 9 27 15 19 22 12 8 25 6 13 4 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 1.51 10 -0.77 11 -0.77 12 -0.7 13 -0.73 14 0.28 15 0.3 16 0.28 17 0.28 18 0.56 19 0.28 2 -0.56 20 0.34 21 0.57 23 0.66 24 0.06 3 -0.56 32 0.37 33 0.4 35 0.4 4 -0.68 42 0.5 43 0.5 44 0.5 5 -0.68 6 -0.55 7 -0.57 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 23 anion 4 1 10 11 12 anion 6 2 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 2 > <PUBCHEM_CONFORMER_ID> 017A660000000001 > <PUBCHEM_MMFF94_ENERGY> 15.3933 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.352 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18123465253106500367 12293681 160 17485915342310577321 12403259 415 18059852883727680408 12553582 1 18265886028949021267 12616971 3 17240766143260210524 13073987 5 18335414678440894514 13140716 1 18412544305820760888 14251751 93 18335137570501710656 14713325 29 18335421244781082665 14790565 3 17910960132297548680 15042514 8 18409168774947544616 1813 80 18267037217628084198 19784866 135 18337390538820618843 21041028 32 18191031299347556471 21236236 1 18411697668860463264 21339142 126 18412543249601378991 22182313 1 17916883321657818358 22224240 67 18196376923404235681 23402539 116 18341889748928654870 23419403 2 17417232364142712049 23557571 272 18201173091491266702 23559900 14 18130503021462182054 23598288 3 18271229548170246158 283562 15 18337101354082745171 350125 39 18411422846867793657 3759504 43 18265893558226794077 4058900 60 17762343513668721273 4409770 3 18411130321567399911 5104073 3 18338224991416964682 559249 180 18264202514076176090 7237137 82 18410015455041540532 81228 2 18264468729197555809 > <PUBCHEM_SHAPE_MULTIPOLES> 428.21 11.26 3.87 1.12 19.6 0.64 -0.05 -1.03 0.7 -7.18 -0.56 -0.26 -0.02 0.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 846.591 > <PUBCHEM_SHAPE_VOLUME> 254.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xb141f774>
