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Showing structure for #
440114 -OEChem-03232314093D 49 52 0 1 0 0 0 0 0999 V2000 -4.6241 1.1993 1.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 0.1635 1.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 0.4223 -0.2054 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5146 -0.8342 -0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7546 0.3381 -0.9596 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8100 -0.6848 0.3230 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6053 0.5662 -0.1036 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4754 -0.9991 -0.5772 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3976 1.7498 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2243 -2.1314 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 1.7928 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 -2.2285 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 -1.8051 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 1.5212 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 0.3241 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 0.3914 -2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 -1.0109 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0514 -1.1555 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0568 0.6090 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 1.5460 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 0.2257 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 0.4073 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 -0.8831 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 -0.5679 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -1.1035 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 1.9279 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 2.5934 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 -2.9960 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -2.2092 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 1.8487 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 2.7139 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 -3.1360 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.3623 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 -2.6917 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -2.1174 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 2.4827 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 1.4513 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -0.3720 -2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 1.3648 -2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 0.2399 -3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -1.8873 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 -1.0665 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0171 -1.3150 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9952 -1.5129 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7055 -0.2335 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 1.5179 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 0.6087 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 1.7349 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 2.3420 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440114 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 15 0.45 17 0.06 18 0.06 2 -0.57 20 0.06 21 0.45 7 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 5 6 7 13 15 18 rings 6 3 4 5 8 10 12 rings 6 3 4 6 7 9 11 rings 6 5 8 14 17 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0006B73200000001 > <PUBCHEM_MMFF94_ENERGY> 65.7336 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.582 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18260548965553726947 10759866 29 17678186090640609692 1100329 8 14592083798280814033 11132069 177 18408889529491221435 12011746 2 18337942408143479726 12077114 3 17749656399202813101 12251169 10 18334850624142625906 12382932 28 18411140255204399555 12403814 3 17748830735233220205 12553582 1 18336281097386937269 12633257 1 18341037580319863312 12644460 14 17240778319044141052 12892183 10 18115009875660136600 13140716 1 18409451405312461283 13224815 77 18410578400615260407 13544653 18 14924209501113667586 13583140 156 17313647304927999796 13675066 3 17966969413539907417 14081887 123 18272937128550991265 14178342 30 18411707599257511379 14223421 5 18340207384173043420 14289901 80 15985110686873802831 15375358 24 18412824664511610493 15536298 74 18272379632974115431 16945 1 18264209114712539743 17349148 13 18262224608173245535 17804303 29 18194126209583773182 1813 80 16877941599529091806 18186145 218 18343027670168812559 18981168 100 15266227912375096017 19862831 5 9655581811422888331 20559304 39 18261968378929729308 20715895 44 17897152534517348837 21452121 103 18201720591830100035 21756936 100 17699838812251061256 22182313 1 18044656391364300637 2334 1 18336554914162639583 23557571 272 17987533643865118367 23559900 14 18341346495747572062 2748010 2 18337401456506445351 2838139 119 15410029920927502616 296302 2 16845570920022704915 312423 11 15719404918655467373 394222 165 17389125617459032164 474 4 15267054895759361728 49207404 50 18341058500673110114 495365 180 17631734850981705231 5104073 3 18188219787869942217 5262128 65 11530484393720290114 58807428 26 18335416846386958146 633830 44 17917715724964114220 7097593 13 17968649428631851594 7364860 26 18129951052986191710 84936 31 17202485507134910062 90316 7 17967532367973341237 9709674 26 18340486651816346847 > <PUBCHEM_SHAPE_MULTIPOLES> 420.43 7.94 2.11 1.55 1.46 0.46 -0.48 -0.78 4.09 0.09 -0.09 -0.9 -0.22 0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 900.595 > <PUBCHEM_SHAPE_VOLUME> 231.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa75722c0>
