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Showing structure for CHEM022006: Promazine 5-sulfoxide
547559 -OEChem-03252319433D 41 43 0 0 0 0 0 0 0999 V2000 1.3965 -1.3115 1.4561 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 -2.3702 1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 0.3473 -0.7410 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 1.4190 0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 1.3131 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 2.5035 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 0.7656 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 -0.9930 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 2.1363 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 0.0450 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 -1.8751 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 1.8727 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 -1.5185 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 0.4353 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 -3.2203 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 2.2513 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 -2.8577 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 1.5310 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 -3.7098 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0464 2.2607 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5173 0.9755 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 1.6415 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 0.9123 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2231 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 3.0659 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 3.0542 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 1.5214 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 2.4573 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9754 -0.9312 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9977 -0.1046 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 -3.8992 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6389 3.1051 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 -3.2335 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9842 1.8229 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 -4.7510 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 3.2242 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 1.7539 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 2.4407 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7107 1.8162 2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 0.3129 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 0.3945 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 547559 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 24 13 7 12 25 8 21 15 22 23 18 20 14 16 10 3 2 11 6 19 17 4 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 0.37 10 0.06 11 0.06 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.5 20 0.27 21 0.27 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.81 5 0.37 7 0.1 8 0.1 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 cation 1 4 cation 6 1 3 7 8 10 11 rings 6 7 10 12 14 16 18 rings 6 8 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 00085AE700000001 > <PUBCHEM_MMFF94_ENERGY> 76.2643 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.48 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18196374946705675830 1100329 8 18051415360023678425 11578080 2 16414642725347202760 12400797 245 17749683886914613409 12788726 201 18051701236750653703 13140716 1 18193540204029518682 14178342 30 18266442378138731672 14617773 55 18193271025601997308 14787075 74 16896509391431636732 14790565 3 17763176944104554272 14866123 147 18410572886247017570 14955137 171 17977104561744237490 15309172 13 18339083687690457821 15475509 84 17251764832661377915 16945 1 17609178541715837422 17138139 8 17771310276396441893 19591789 44 17906733597026120950 20510252 161 17831287668838735340 20600515 1 17109843174192357520 20775438 99 15243668631815526318 21029758 11 17328861509609960070 21041028 32 17547301454677872095 21731228 192 18340778069505223561 2334 1 18045471202532044358 23419403 2 16968370924443801914 23557571 272 17986953153692599208 23558518 356 18118971527735056596 23559900 14 17762342414420610065 25147074 1 18042400404485418260 2748010 2 16249655082961240718 283562 15 17975966884962676794 3060560 45 18123475977385864318 3729539 64 17693412978245185046 394222 165 16519585625582328832 427121 178 17772503177339498865 5845 1 12850776027892237625 59755656 520 18412546509413205996 6438718 38 17914913151465890199 6786 2 17120921569849063808 6992083 37 17975665352415068338 7471813 234 17122262171034347911 81228 2 18123471836879382252 > <PUBCHEM_SHAPE_MULTIPOLES> 420.19 5.63 4.37 1.58 1.78 2.59 -0.32 -4.23 -1.33 -3.04 0.2 -0.63 0.1 -2.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 881.721 > <PUBCHEM_SHAPE_VOLUME> 237.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022006: Promazine 5-sulfoxide
