| 11717001 |
| -OEChem-10052115113D |
|
|
| 43 46 0 0 0 0 0 0 0999 V2000 |
| -6.7023 -0.2007 0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0618 -2.0993 -1.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0386 -1.6440 0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2852 -0.3370 0.3809 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4992 -0.1906 0.8781 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5923 4.3493 -0.3416 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4412 -0.6839 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3536 -0.7862 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1213 -0.4547 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7591 -0.5883 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5346 -0.3888 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3848 -0.6640 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0599 -0.7913 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0476 -0.7702 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4821 -0.3250 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0913 -0.4325 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0622 0.1918 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7111 -1.9556 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1387 -2.5663 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9014 1.6081 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5988 -3.1458 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8100 2.4669 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8392 2.1100 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6573 3.8194 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6851 3.4786 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1287 -0.0077 -2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2673 -1.7679 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3810 -1.4712 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2421 0.2904 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5219 -0.9691 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0300 -0.1461 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5622 -0.3328 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3654 -2.9705 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9556 -2.0196 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8169 -3.3661 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4192 -3.8522 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7790 -3.6630 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8543 2.1078 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9068 1.4668 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5804 4.5352 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6303 3.9243 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.3488 -0.0455 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3480 -2.5106 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 5 1 0 0 0 0 |
| 1 42 1 0 0 0 0 |
| 2 21 1 0 0 0 0 |
| 2 43 1 0 0 0 0 |
| 3 4 1 0 0 0 0 |
| 3 18 1 0 0 0 0 |
| 3 19 1 0 0 0 0 |
| 4 17 2 0 0 0 0 |
| 5 11 2 0 0 0 0 |
| 6 24 2 0 0 0 0 |
| 6 25 1 0 0 0 0 |
| 7 8 1 0 0 0 0 |
| 7 9 2 0 0 0 0 |
| 7 13 1 0 0 0 0 |
| 8 10 1 0 0 0 0 |
| 8 26 1 0 0 0 0 |
| 8 27 1 0 0 0 0 |
| 9 11 1 0 0 0 0 |
| 9 15 1 0 0 0 0 |
| 10 11 1 0 0 0 0 |
| 10 28 1 0 0 0 0 |
| 10 29 1 0 0 0 0 |
| 12 13 2 0 0 0 0 |
| 12 14 1 0 0 0 0 |
| 12 16 1 0 0 0 0 |
| 13 30 1 0 0 0 0 |
| 14 17 1 0 0 0 0 |
| 14 18 2 0 0 0 0 |
| 15 16 2 0 0 0 0 |
| 15 31 1 0 0 0 0 |
| 16 32 1 0 0 0 0 |
| 17 20 1 0 0 0 0 |
| 18 33 1 0 0 0 0 |
| 19 21 1 0 0 0 0 |
| 19 34 1 0 0 0 0 |
| 19 35 1 0 0 0 0 |
| 20 22 2 0 0 0 0 |
| 20 23 1 0 0 0 0 |
| 21 36 1 0 0 0 0 |
| 21 37 1 0 0 0 0 |
| 22 24 1 0 0 0 0 |
| 22 38 1 0 0 0 0 |
| 23 25 2 0 0 0 0 |
| 23 39 1 0 0 0 0 |
| 24 40 1 0 0 0 0 |
| 25 41 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 11717001 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 17 |
| 5 |
| 14 |
| 10 |
| 15 |
| 11 |
| 6 |
| 16 |
| 18 |
| 12 |
| 9 |
| 13 |
| 8 |
| 2 |
| 7 |
| 4 |
| 3 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 35 |
| 1 -0.34 |
| 10 0.06 |
| 11 0.3 |
| 12 0.05 |
| 13 -0.15 |
| 14 -0.05 |
| 15 -0.15 |
| 16 -0.15 |
| 17 0.23 |
| 18 -0.3 |
| 19 0.26 |
| 2 -0.68 |
| 20 0.05 |
| 21 0.28 |
| 22 -0.15 |
| 23 -0.15 |
| 24 0.16 |
| 25 0.16 |
| 3 0.31 |
| 30 0.15 |
| 31 0.15 |
| 32 0.15 |
| 33 0.15 |
| 38 0.15 |
| 39 0.15 |
| 4 -0.71 |
| 40 0.15 |
| 41 0.15 |
| 42 0.4 |
| 43 0.4 |
| 5 -0.51 |
| 6 -0.62 |
| 7 -0.14 |
| 8 0.14 |
| 9 0.09 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 4.4 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 10 |
| 1 1 anion |
| 1 2 acceptor |
| 1 2 donor |
| 1 4 acceptor |
| 1 5 acceptor |
| 1 6 acceptor |
| 5 3 4 14 17 18 rings |
| 5 7 8 9 10 11 rings |
| 6 6 20 22 23 24 25 rings |
| 6 7 9 12 13 15 16 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 25 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_DEF_STEREO_COUNT> |
| 1 |
|
|
| > <PUBCHEM_BOND_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ISOTOPIC_ATOM_COUNT> |
| 0 |
|
|
| > <PUBCHEM_COMPONENT_COUNT> |
| 1 |
|
|
| > <PUBCHEM_CACTVS_TAUTO_COUNT> |
| 2 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 00B2C98900000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 66.3861 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 50.828 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10165383 225 17322152203731947328 |
| 11578080 2 17679328474658087321 |
| 11582403 64 15980300551289258568 |
| 11640471 11 17913484920131730221 |
| 12156800 1 17693690041757784572 |
| 12166972 35 18130787841522207891 |
| 12236239 1 17917990564501286603 |
| 12516196 113 18337952294953031866 |
| 12553582 1 18338509725694337650 |
| 12616971 3 18131069347096627599 |
| 12633257 1 16083600707953166617 |
| 12788726 201 17685765831586322930 |
| 13009979 54 17846787290565403339 |
| 13134695 92 18408881832851720284 |
| 13590594 115 18338235947203900601 |
| 13681431 1 18408889538276302408 |
| 13726171 33 14707484712238486215 |
| 13757389 114 17258238272258024860 |
| 13878862 14 18190438585556026925 |
| 13899415 180 18339066087162151918 |
| 14556957 393 17972911097789808630 |
| 15081414 286 18409442601099334044 |
| 15420108 30 17838874265185347144 |
| 15775530 1 17753062879716197226 |
| 15806764 133 17968084305661887717 |
| 17980427 23 17488442204835170362 |
| 1813 80 18200039434683960006 |
| 18186145 218 17967801769960227259 |
| 18222031 100 18270961241884946602 |
| 18335252 114 18339349766069054477 |
| 21033648 29 17458609143534266317 |
| 21365058 113 18262248732745883333 |
| 21641784 216 17971774189834131358 |
| 221357 26 18187362091300688135 |
| 22849341 161 18271536303165523123 |
| 23175994 123 18188214208195734027 |
| 23559900 14 18335420196878044003 |
| 249057 3 18340483375320789279 |
| 283562 15 18046347427716826810 |
| 340366 18 18273209794529088399 |
| 350125 39 17614291382801928418 |
| 474 4 18192422198430873569 |
| 495365 180 18190737725020880617 |
| 5081480 168 18334294253710194925 |
| 513202 73 17765167072392802294 |
| 5281201 14 18260540130816288869 |
| 5912855 24 17911237540557454111 |
| 5969126 39 18194962947113360470 |
| 6086070 43 17897421940788359709 |
| 6823239 73 16515408499150814517 |
| 7471813 234 18273210885118283545 |
| 81228 2 17901664865786234464 |
| 9971528 1 18343293756641847874 |
| 9981440 41 17620459646859526608 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 482.83 |
| 10.47 |
| 4.16 |
| 1.55 |
| 12.5 |
| 4.74 |
| 0.29 |
| -6.97 |
| 1.49 |
| -8.23 |
| 0.54 |
| 0.6 |
| 0.09 |
| -0.01 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1070.427 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 261 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
