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Showing structure for CHEM044176: Spiro(12H-benzo(a)xanthene-12,1'(3'H)-isobenzofuran)-3'-one, 9-(diethylamino)-
117321 -OEChem-10101915343D 55 60 0 1 0 0 0 0 0999 V2000 0.9149 -0.9115 1.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 2.0114 -0.8104 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -2.9629 2.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1130 0.4947 0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 -0.3677 0.2743 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3707 0.9202 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 -0.1425 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 -1.5044 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 2.0133 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 1.0188 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 -2.6017 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 1.0715 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -1.0943 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 -2.2420 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 -1.5895 -2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 2.3193 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 1.2304 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 0.2800 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 3.2175 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -0.8835 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 -3.8109 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 3.3698 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 0.0742 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 -2.7996 -2.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 -3.9027 -1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 2.5256 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0310 -0.4932 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6461 1.7129 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 0.2890 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 1.5175 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2702 -1.6173 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6144 2.8577 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 -2.0219 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 -0.7445 -2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 2.1575 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 4.0466 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -1.6682 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 -4.6584 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 4.3236 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 -0.9152 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 -2.8902 -3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 -4.8344 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 3.4843 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7152 -0.8750 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9997 -0.0178 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 1.9807 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6937 1.5502 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6687 -0.5119 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6603 1.6910 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6735 -1.2294 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3575 -2.1704 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9955 -2.3289 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1867 2.6097 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5989 3.1112 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0596 3.7538 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 21 2 0 0 0 0 12 16 1 0 0 0 0 12 23 2 0 0 0 0 13 20 2 0 0 0 0 13 33 1 0 0 0 0 15 24 1 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 26 2 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 29 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 30 1 0 0 0 0 26 43 1 0 0 0 0 27 31 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 32 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 117321 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.43 10 0.08 11 0.09 13 -0.15 14 0.63 15 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.37 28 0.37 29 -0.15 3 -0.57 30 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 48 0.15 49 0.15 5 0.71 6 -0.14 7 -0.14 8 -0.14 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 cation 5 1 5 8 11 14 rings 6 12 16 23 26 29 30 rings 6 2 5 6 7 9 10 rings 6 6 9 12 16 19 22 rings 6 7 10 13 17 18 20 rings 6 8 11 15 21 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001CA4900000001 > <PUBCHEM_MMFF94_ENERGY> 116.8502 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.842 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 17895183381968906290 10906281 52 18187662292061035193 11421498 54 17775294854368218337 11488393 25 18200047148398120870 11513181 2 18200592485054035253 11578080 2 16445579439215544678 12422481 6 18409442575033858304 12741549 16 16839368360541408762 12788726 201 17477482470730512998 13140716 1 18189054351117714689 133893 2 17843152266580163074 13692114 37 18054780947889218715 14118638 360 18272933792153010953 14725015 67 18265330600553882554 14790565 3 18264210373207263020 15420108 30 18342162380366937550 15664445 248 18051698741649610803 15815584 197 18188226354495012355 15849732 13 18409728508846128692 16728300 4 17679553707449773858 18681886 176 18268142231220184344 20028762 73 18270398411683804910 20197701 30 18341610490154711616 20771845 140 17560799956958105487 20775438 99 17616501009920908557 20905425 154 17975689499026882014 21033648 144 18042956752467600613 21033648 29 15647874046711859397 21133665 82 18410302432868454540 21197605 99 18192436492156089227 23559900 14 18198346144006723495 335352 9 18188771777404615420 3411729 13 18410856521011665625 376196 1 18337107976922179561 38695281 34 18343018921294193246 4017518 198 17917159398878827862 5081480 168 17768846115623627999 5104073 3 18188779336705143793 5265222 85 18195258938700087636 59755656 215 18339084791744648204 6669772 16 18272938241485890326 9841814 1 18117843187985921347 > <PUBCHEM_SHAPE_MULTIPOLES> 635.96 11.49 4.64 1.55 15.9 1.95 -0.2 -7.13 2.16 -3.27 -1.58 -0.94 1.67 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 1444.821 > <PUBCHEM_SHAPE_VOLUME> 331 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044176: Spiro(12H-benzo(a)xanthene-12,1'(3'H)-isobenzofuran)-3'-one, 9-(diethylamino)-
