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Showing structure for CHEM028134: Isosativan
591624 -OEChem-09042105513D 39 41 0 1 0 0 0 0 0999 V2000 -1.5108 -1.2183 -1.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 -2.2082 1.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9690 -0.0670 -0.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9567 0.4766 0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 -0.5413 -0.0133 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4169 0.6080 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -0.7888 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 0.4206 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 -0.2810 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -0.4589 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 1.1531 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 -1.1286 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 0.8208 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 -0.6305 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1889 0.9897 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6346 0.0955 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 -0.8742 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 1.0751 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 0.2276 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8544 0.7093 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4207 1.6206 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 -1.4417 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 1.5800 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 0.6443 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 0.0984 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -1.5850 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 1.8517 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 1.4919 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0648 -1.3258 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 1.5884 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 -1.5297 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 1.9470 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 -2.6763 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7627 0.4530 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8750 0.4536 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7269 1.7820 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 2.5478 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2337 1.5261 -1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5066 1.6661 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 33 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 27 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 591624 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 25 12 26 6 7 9 19 24 16 13 18 21 20 27 23 10 2 3 11 17 15 4 14 5 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 0.08 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.28 21 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.45 4 -0.36 5 0.14 6 0.14 7 0.28 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 6 1 5 6 7 8 10 rings 6 8 10 11 14 15 16 rings 6 9 12 13 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0009070800000001 > <PUBCHEM_MMFF94_ENERGY> 81.8996 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.551 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16153707678749134860 10354089 29 18333733520281397588 106641 1 17968383433244152915 10670039 82 17274833406486238624 10906281 52 18059591165589903873 12011746 2 15985386689719286905 12107183 9 17616248079301556289 12236239 1 18412824685543276918 12390115 104 16414931734113386113 12403259 415 16056591032874979545 12516196 113 15864073173996560429 12596602 18 18408604768716979547 12788726 201 17989210300592622481 12916748 109 17703795807667906448 13073987 5 15647323096744140385 13533116 47 18337386050353422018 13583140 156 18260555554107269345 13631057 29 18117839030558565547 13760787 19 18411133662630385079 14251764 18 18343864421063199963 14341114 328 18410290302604092923 14386348 63 15719392810931656547 15048467 5 18407759248353863509 15183329 4 17417824920096592350 15242439 84 14979955882412303294 18681886 176 17632571699257471168 19141452 34 16298394578110444675 200 152 18186514397710585045 20279233 1 15864074247453547723 20281389 69 18272649043783506024 20645477 70 17676762063868435898 20681677 155 18131064978534781902 21033648 29 17095508626289399941 21065198 48 18338798905540976113 21267235 1 17274817022187947431 22224240 67 17313103094365186642 2297311 6 16486979505091726177 23402539 116 17346873468451593037 23557571 272 16415488133445426881 23559900 14 16415191316850517273 26918003 58 17095245825766967425 300161 21 18410851062139685981 3004659 81 17560528309715608614 314173 85 14996289080767397975 335352 9 17703785930451368781 3472631 163 18131354163231145964 34797466 226 16558755658913933080 3545911 37 18410293618281584110 4340502 62 17894353280353637291 474 4 18187929534090840948 5104073 3 17968932128169477394 542803 24 18343863316169979884 5486654 2 17489869332885195815 59755656 215 15554452885589785829 59755656 520 18335135423034354710 621550 34 17168135707453016718 8272917 22 18334575694316779258 > <PUBCHEM_SHAPE_MULTIPOLES> 408.69 14.87 1.42 1.16 2.49 0.16 -0.01 -5.51 0.21 -0.92 0.17 -0.1 0.29 -1.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 887.133 > <PUBCHEM_SHAPE_VOLUME> 223.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028134: Isosativan
