| 11234052 |
| -OEChem-10052115113D |
|
|
| 46 49 0 1 0 0 0 0 0999 V2000 |
| -2.2347 -1.1234 1.6243 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7957 -0.6541 -0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6999 -0.7223 -0.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.1081 -1.7875 0.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0322 1.4829 0.1811 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1256 0.0623 -0.5602 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3946 2.6563 0.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6751 1.4980 -0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3824 0.3298 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3214 -0.6562 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5895 -0.0719 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2070 -0.4984 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7729 -0.0774 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3818 1.2490 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0342 0.4023 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0455 -0.5112 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4335 -0.2550 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8164 -0.7193 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2666 -0.6062 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1136 -2.0648 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9328 0.1612 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0148 0.1345 -1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.1967 -0.6755 -0.0342 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -2.6376 -0.0909 -1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8205 -0.1892 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0939 2.5973 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.4415 0.1295 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0593 2.0492 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1812 -0.9086 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0575 -2.6141 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4862 -2.5800 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6185 -2.1205 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7922 0.3569 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8496 0.5151 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9799 1.0157 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4748 0.4615 -2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2655 -1.0809 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0263 0.0653 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.4674 -0.8660 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8771 -0.4761 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.2176 0.8268 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.5580 0.9842 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.4055 0.4972 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.3343 -0.5003 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4721 3.5206 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0501 -1.4428 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 18 1 0 0 0 0 |
| 2 11 1 0 0 0 0 |
| 2 21 1 0 0 0 0 |
| 3 15 1 0 0 0 0 |
| 3 16 1 0 0 0 0 |
| 4 23 1 0 0 0 0 |
| 4 46 1 0 0 0 0 |
| 5 7 1 0 0 0 0 |
| 5 9 1 0 0 0 0 |
| 5 14 1 0 0 0 0 |
| 6 13 1 0 0 0 0 |
| 6 17 1 0 0 0 0 |
| 6 33 1 0 0 0 0 |
| 7 26 2 0 0 0 0 |
| 8 15 2 0 0 0 0 |
| 8 26 1 0 0 0 0 |
| 9 10 2 0 0 0 0 |
| 9 15 1 0 0 0 0 |
| 10 11 1 0 0 0 0 |
| 10 20 1 0 0 0 0 |
| 11 14 2 0 0 0 0 |
| 12 13 2 0 0 0 0 |
| 12 18 1 0 0 0 0 |
| 12 19 1 0 0 0 0 |
| 13 22 1 0 0 0 0 |
| 14 28 1 0 0 0 0 |
| 16 18 2 0 0 0 0 |
| 16 24 1 0 0 0 0 |
| 17 19 2 0 0 0 0 |
| 17 25 1 0 0 0 0 |
| 19 29 1 0 0 0 0 |
| 20 30 1 0 0 0 0 |
| 20 31 1 0 0 0 0 |
| 20 32 1 0 0 0 0 |
| 21 23 1 0 0 0 0 |
| 21 34 1 0 0 0 0 |
| 21 35 1 0 0 0 0 |
| 22 24 2 0 0 0 0 |
| 22 36 1 0 0 0 0 |
| 23 27 1 0 0 0 0 |
| 23 37 1 0 0 0 0 |
| 24 38 1 0 0 0 0 |
| 25 39 1 0 0 0 0 |
| 25 40 1 0 0 0 0 |
| 25 41 1 0 0 0 0 |
| 26 45 1 0 0 0 0 |
| 27 42 1 0 0 0 0 |
| 27 43 1 0 0 0 0 |
| 27 44 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 11234052 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 54 |
| 36 |
| 64 |
| 60 |
| 57 |
| 48 |
| 63 |
| 34 |
| 45 |
| 40 |
| 30 |
| 24 |
| 52 |
| 35 |
| 38 |
| 12 |
| 44 |
| 31 |
| 42 |
| 27 |
| 9 |
| 51 |
| 4 |
| 46 |
| 49 |
| 61 |
| 7 |
| 59 |
| 55 |
| 53 |
| 58 |
| 22 |
| 43 |
| 41 |
| 8 |
| 13 |
| 62 |
| 32 |
| 50 |
| 47 |
| 26 |
| 3 |
| 16 |
| 39 |
| 28 |
| 5 |
| 15 |
| 11 |
| 23 |
| 14 |
| 21 |
| 2 |
| 25 |
| 29 |
| 19 |
| 33 |
| 56 |
| 10 |
| 20 |
| 37 |
| 17 |
| 6 |
| 18 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 32 |
| 1 -0.19 |
| 10 -0.18 |
| 11 0.06 |
| 13 -0.15 |
| 14 -0.3 |
| 15 0.69 |
| 16 0.08 |
| 17 -0.33 |
| 18 0.19 |
| 19 -0.15 |
| 2 -0.34 |
| 20 0.18 |
| 21 0.28 |
| 22 -0.15 |
| 23 0.28 |
| 24 -0.15 |
| 25 0.18 |
| 26 0.6 |
| 28 0.15 |
| 29 0.15 |
| 3 -0.23 |
| 33 0.27 |
| 36 0.15 |
| 38 0.15 |
| 4 -0.68 |
| 45 0.06 |
| 46 0.4 |
| 5 0.51 |
| 6 0.03 |
| 7 -0.65 |
| 8 -0.66 |
| 9 -0.24 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 5 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 10 |
| 1 2 acceptor |
| 1 4 acceptor |
| 1 4 donor |
| 1 6 cation |
| 1 6 donor |
| 3 7 8 26 cation |
| 5 5 9 10 11 14 rings |
| 5 6 12 13 17 19 rings |
| 6 12 13 16 18 22 24 rings |
| 6 5 7 8 9 15 26 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 27 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 1 |
|
|
| > <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> |
| 00AB6B0400000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 67.4295 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 50.958 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10299344 5 15285355115757738890 |
| 11089746 13 16702299074656083249 |
| 11315181 36 15430037656365897527 |
| 11524674 6 18408042931234661891 |
| 12166972 35 17676490549485192500 |
| 12236239 1 17275385430511876279 |
| 12516196 113 18201719552859509736 |
| 12741549 16 18113899364611508133 |
| 12760667 363 18412542098460232364 |
| 13631057 29 11530780227537952473 |
| 13673619 4 17749108906990054077 |
| 13685833 64 18408324384772556114 |
| 13782708 43 17895758516623227467 |
| 14251764 18 17703789244973676573 |
| 14849402 71 17560231565761311728 |
| 15183329 4 14634867531538539176 |
| 15461852 350 13254788058315002797 |
| 16087824 20 18197778809272442801 |
| 18006028 8 18413670210386158176 |
| 18608769 82 17313391157827537211 |
| 20511986 3 16988552520680527185 |
| 21033648 29 18115009897452062141 |
| 21150785 3 13695870329230817930 |
| 21236236 1 18342737364908776184 |
| 21267235 1 18411985745893069436 |
| 21304253 13 17632857538200919664 |
| 21521721 280 18272929466935912160 |
| 21792934 111 18342449349292979616 |
| 21792961 116 18115016416784584430 |
| 22224240 67 17561360691267369750 |
| 2297311 6 16732982025045720277 |
| 23198884 109 14923944535532397448 |
| 23536379 177 16226042272090839526 |
| 23559900 14 17894910784225203884 |
| 23845131 108 16980981047273261360 |
| 3004659 81 17676486159912375904 |
| 3178227 256 18410294722774079002 |
| 335352 9 18342455971599098574 |
| 345986 75 17988359244127561827 |
| 34797466 226 16732988648201704404 |
| 4098825 35 17312821559206472260 |
| 4325135 7 10809342256724259609 |
| 5104073 3 18128531562632659130 |
| 5265222 85 17096096895576086786 |
| 57527295 17 18118376520351226471 |
| 5758199 1 17561361790810730422 |
| 6691757 9 15913329122290329847 |
| 9663363 56 18411974759161030276 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 510.84 |
| 20.32 |
| 1.71 |
| 1.26 |
| 14.34 |
| 0.94 |
| -0.23 |
| -5.44 |
| 5.99 |
| 1.72 |
| 0.17 |
| -2.12 |
| -0.24 |
| 0.22 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1131.252 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 278.1 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
