| 11667893 |
| -OEChem-10052115113D |
|
|
| 51 54 0 0 0 0 0 0 0999 V2000 |
| 0.3715 -1.5474 1.7794 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1338 0.3097 1.8531 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2727 -1.5874 -0.4814 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8083 -0.1122 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2161 -1.9863 -0.3726 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5993 4.8803 0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4705 0.6074 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5037 0.5335 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1327 -0.0298 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4258 -0.1792 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6367 -0.1704 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4840 2.0640 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5790 -0.4108 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1337 -0.6769 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5683 -1.0693 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2875 -0.9404 -1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5959 -1.7911 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9330 -2.3370 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9900 -1.5179 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0924 -3.7034 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8590 0.8061 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4170 2.2330 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3395 -4.2233 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3593 -3.3304 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5537 2.8691 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8765 2.9043 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1322 4.1860 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4850 4.2196 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9128 1.4442 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1204 -0.3077 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8989 0.0502 2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6190 -1.2247 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6038 -0.1435 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.5973 0.2519 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6625 2.6428 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3799 2.1250 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4229 2.5579 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1244 -0.2933 -2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6356 -0.7329 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8424 -1.2420 -2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0770 -1.8433 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2715 -4.3760 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8530 0.2148 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7189 0.6291 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2265 0.6499 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5078 -5.2937 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3508 -3.6849 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9718 2.3663 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7566 2.4294 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2142 4.7343 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0543 4.7946 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 17 2 0 0 0 0 |
| 2 8 1 0 0 0 0 |
| 2 10 1 0 0 0 0 |
| 2 31 1 0 0 0 0 |
| 3 15 1 0 0 0 0 |
| 3 17 1 0 0 0 0 |
| 3 41 1 0 0 0 0 |
| 4 19 1 0 0 0 0 |
| 4 21 1 0 0 0 0 |
| 4 43 1 0 0 0 0 |
| 5 19 1 0 0 0 0 |
| 5 24 2 0 0 0 0 |
| 6 27 2 0 0 0 0 |
| 6 28 1 0 0 0 0 |
| 7 8 1 0 0 0 0 |
| 7 9 1 0 0 0 0 |
| 7 11 1 0 0 0 0 |
| 7 12 1 0 0 0 0 |
| 8 29 1 0 0 0 0 |
| 8 30 1 0 0 0 0 |
| 9 10 2 0 0 0 0 |
| 9 13 1 0 0 0 0 |
| 10 14 1 0 0 0 0 |
| 11 32 1 0 0 0 0 |
| 11 33 1 0 0 0 0 |
| 11 34 1 0 0 0 0 |
| 12 35 1 0 0 0 0 |
| 12 36 1 0 0 0 0 |
| 12 37 1 0 0 0 0 |
| 13 16 2 0 0 0 0 |
| 13 38 1 0 0 0 0 |
| 14 15 2 0 0 0 0 |
| 14 39 1 0 0 0 0 |
| 15 16 1 0 0 0 0 |
| 16 40 1 0 0 0 0 |
| 17 18 1 0 0 0 0 |
| 18 19 2 0 0 0 0 |
| 18 20 1 0 0 0 0 |
| 20 23 2 0 0 0 0 |
| 20 42 1 0 0 0 0 |
| 21 22 1 0 0 0 0 |
| 21 44 1 0 0 0 0 |
| 21 45 1 0 0 0 0 |
| 22 25 2 0 0 0 0 |
| 22 26 1 0 0 0 0 |
| 23 24 1 0 0 0 0 |
| 23 46 1 0 0 0 0 |
| 24 47 1 0 0 0 0 |
| 25 27 1 0 0 0 0 |
| 25 48 1 0 0 0 0 |
| 26 28 2 0 0 0 0 |
| 26 49 1 0 0 0 0 |
| 27 50 1 0 0 0 0 |
| 28 51 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 11667893 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 20 |
| 45 |
| 84 |
| 42 |
| 82 |
| 81 |
| 40 |
| 36 |
| 7 |
| 43 |
| 14 |
| 37 |
| 39 |
| 30 |
| 68 |
| 62 |
| 78 |
| 32 |
| 75 |
| 69 |
| 80 |
| 67 |
| 21 |
| 51 |
| 24 |
| 66 |
| 2 |
| 26 |
| 85 |
| 28 |
| 46 |
| 60 |
| 65 |
| 12 |
| 47 |
| 44 |
| 74 |
| 6 |
| 27 |
| 73 |
| 83 |
| 25 |
| 23 |
| 56 |
| 55 |
| 3 |
| 19 |
| 70 |
| 58 |
| 63 |
| 41 |
| 76 |
| 22 |
| 17 |
| 61 |
| 29 |
| 8 |
| 34 |
| 77 |
| 16 |
| 53 |
| 79 |
| 50 |
| 18 |
| 72 |
| 5 |
| 33 |
| 54 |
| 38 |
| 49 |
| 15 |
| 31 |
| 48 |
| 52 |
| 35 |
| 64 |
| 9 |
| 71 |
| 59 |
| 11 |
| 57 |
| 13 |
| 4 |
| 10 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 39 |
| 1 -0.57 |
| 10 0.1 |
| 13 -0.15 |
| 14 -0.15 |
| 15 0.12 |
| 16 -0.15 |
| 17 0.54 |
| 18 0.09 |
| 19 0.41 |
| 2 -0.87 |
| 20 -0.15 |
| 21 0.51 |
| 22 -0.14 |
| 23 -0.15 |
| 24 0.16 |
| 25 -0.15 |
| 26 -0.15 |
| 27 0.16 |
| 28 0.16 |
| 3 -0.55 |
| 31 0.4 |
| 38 0.15 |
| 39 0.15 |
| 4 -0.87 |
| 40 0.15 |
| 41 0.37 |
| 42 0.15 |
| 43 0.4 |
| 46 0.15 |
| 47 0.15 |
| 48 0.15 |
| 49 0.15 |
| 5 -0.62 |
| 50 0.15 |
| 51 0.15 |
| 6 -0.62 |
| 7 0.14 |
| 8 0.37 |
| 9 -0.14 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 6.6 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 13 |
| 1 1 acceptor |
| 1 2 cation |
| 1 2 donor |
| 1 3 donor |
| 1 4 cation |
| 1 4 donor |
| 1 5 acceptor |
| 1 6 acceptor |
| 3 7 11 12 hydrophobe |
| 5 2 7 8 9 10 rings |
| 6 5 18 19 20 23 24 rings |
| 6 6 22 25 26 27 28 rings |
| 6 9 10 13 14 15 16 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 28 |
|
|
| > <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> |
| 7 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 00B209B500000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 113.9428 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 66.06 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10483366 6 18263098707976814644 |
| 10615611 76 17916607361846338209 |
| 10675989 125 18272091659649466600 |
| 10763959 59 18337389314839582045 |
| 10937287 8 18051412065630456852 |
| 11059048 146 17831873716963498340 |
| 11059845 2 17620450838710713056 |
| 12166972 35 18200590290035576563 |
| 12236239 1 17845648132485349283 |
| 12925494 130 18335698287959173381 |
| 13590594 115 18194968431263818874 |
| 13878862 14 18262499430398693477 |
| 13944108 23 18333736788873700276 |
| 14556957 393 17688346429086912702 |
| 14848178 96 18267867370403353936 |
| 15021287 119 18198901422895651823 |
| 151778 21 18189341349712356140 |
| 15629462 23 17540828191649723002 |
| 16988056 13 18337667521367493948 |
| 1768 85 18336838584141834697 |
| 17844677 252 18338520716889648783 |
| 1813 80 17984428438445405870 |
| 19319366 153 18200874105442396385 |
| 21033648 29 17530960246767771479 |
| 21133410 127 17968373566993541373 |
| 21365058 113 18194700171685733302 |
| 21860390 5 18342745100566460870 |
| 22122407 14 18268444442931866681 |
| 23522609 53 17702963517180857897 |
| 23559900 14 18410009893101440971 |
| 24771293 8 18200856449918870442 |
| 4015057 19 18335707083634925387 |
| 44317340 157 18411702093589355985 |
| 474 4 18338796818255448258 |
| 58902169 19 18057867071265023997 |
| 6034566 193 17756714396201903493 |
| 6086070 43 17972299738932977839 |
| 6201320 215 16106986435561243728 |
| 6823239 73 16443641124384867502 |
| 9981440 41 17979066416731111762 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 545.45 |
| 13.31 |
| 6.02 |
| 1.39 |
| 19.29 |
| 4.1 |
| -0.14 |
| 3.13 |
| 0.55 |
| -13.66 |
| 0.03 |
| 1.1 |
| 0.4 |
| 0.13 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1193.639 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 295 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
