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Showing structure for #
985 -OEChem-02282313173D 50 49 0 0 0 0 0 0 0999 V2000 -9.5605 0.6695 -0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5332 -1.3534 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -0.4356 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 0.4509 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 0.4092 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 -0.3346 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 -0.4722 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 0.5050 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 0.3187 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 -0.3321 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8930 -0.5009 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 0.5561 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1645 0.3517 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9165 -0.2275 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4506 -0.4776 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1730 0.6435 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7192 0.3603 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4681 -0.1310 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 -1.1149 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 -1.0564 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 1.0745 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 1.1356 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 1.1058 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 1.0123 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 -0.9824 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -1.0030 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 -1.1927 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 -1.0564 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 1.1259 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 1.1921 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 1.0785 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6387 0.8661 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3611 -0.9849 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 -0.9811 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 -1.2311 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8533 -1.0741 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5713 1.2318 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5806 1.1888 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1435 1.0427 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1753 0.9681 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9460 -0.9033 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 -0.8708 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4539 -1.0823 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4650 -1.1782 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1671 1.2837 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1683 1.2834 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7586 1.0487 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6026 -0.2843 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7686 0.9489 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3937 0.1519 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 50 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 985 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 35 17 42 14 3 43 10 34 2 11 32 41 13 6 38 12 20 29 31 44 16 9 36 30 18 4 27 37 39 21 15 22 28 23 8 5 40 25 19 26 24 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 16 0.06 18 0.66 2 -0.57 50 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 3 1 2 18 anion > <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> 000003D900000001 > <PUBCHEM_MMFF94_ENERGY> 0.1548 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.355 > <PUBCHEM_SHAPE_FINGERPRINT> 14123256 10 18410573980856483846 14251764 18 17313099740048573361 14251764 46 18410573985156732386 14251920 1 18410855455833194499 15510794 2 18410859854587223966 16120349 18 17676772058995734188 21362267 2 17895746418001704876 21362267 20 18412261765603418667 21362267 313 17968930869665210960 22224240 67 17603585239933789043 232437 2 18409729560654108706 23521765 1 18341894090834051073 23581129 1 18409449184756249284 246663 6 17632860827834001225 33684 2 18410855455838469248 67123 10 18410573989451693188 8209 1 18410575084663085409 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 40.32 0.87 0.61 13.19 0.07 0 0.29 1.33 -0.63 0 0.1 0 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 649.356 > <PUBCHEM_SHAPE_VOLUME> 229.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xaa0817b8>
