| 449087 |
| -OEChem-10052115153D |
|
|
| 39 42 0 0 0 0 0 0 0999 V2000 |
| -0.8451 1.3198 -1.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6068 -0.0933 1.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4870 0.4473 1.9418 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4820 1.2422 0.9187 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7013 -0.7774 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3843 -1.9077 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2180 -2.1673 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5933 -0.2098 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3806 0.2898 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7591 0.6714 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6701 2.1449 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6340 1.5209 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8877 1.3582 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5049 -0.3723 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3604 0.3774 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1793 -0.1239 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5507 1.6023 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6893 0.8668 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9949 -1.3632 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3237 -0.8736 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1336 -2.0984 1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7968 -1.8540 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4280 -0.0468 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8832 -1.9132 -2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3814 -2.3169 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2768 -2.3473 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7706 -2.7468 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0419 0.3484 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3440 -0.3618 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1783 1.4592 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7282 3.1487 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6476 2.3174 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8331 0.1923 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1914 2.3621 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1914 1.0742 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4926 -1.5714 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8579 -0.6996 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5022 -2.8618 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6831 -2.4267 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 12 2 0 0 0 0 |
| 2 3 1 0 0 0 0 |
| 2 8 1 0 0 0 0 |
| 2 29 1 0 0 0 0 |
| 3 10 2 0 0 0 0 |
| 4 10 1 0 0 0 0 |
| 4 12 1 0 0 0 0 |
| 4 30 1 0 0 0 0 |
| 5 6 1 0 0 0 0 |
| 5 7 1 0 0 0 0 |
| 5 8 1 0 0 0 0 |
| 5 23 1 0 0 0 0 |
| 6 7 1 0 0 0 0 |
| 6 24 1 0 0 0 0 |
| 6 25 1 0 0 0 0 |
| 7 26 1 0 0 0 0 |
| 7 27 1 0 0 0 0 |
| 8 9 2 0 0 0 0 |
| 9 10 1 0 0 0 0 |
| 9 28 1 0 0 0 0 |
| 11 12 1 0 0 0 0 |
| 11 13 1 0 0 0 0 |
| 11 31 1 0 0 0 0 |
| 11 32 1 0 0 0 0 |
| 13 15 2 0 0 0 0 |
| 13 17 1 0 0 0 0 |
| 14 15 1 0 0 0 0 |
| 14 16 1 0 0 0 0 |
| 14 19 2 0 0 0 0 |
| 15 33 1 0 0 0 0 |
| 16 18 1 0 0 0 0 |
| 16 20 2 0 0 0 0 |
| 17 18 2 0 0 0 0 |
| 17 34 1 0 0 0 0 |
| 18 35 1 0 0 0 0 |
| 19 21 1 0 0 0 0 |
| 19 36 1 0 0 0 0 |
| 20 22 1 0 0 0 0 |
| 20 37 1 0 0 0 0 |
| 21 22 2 0 0 0 0 |
| 21 38 1 0 0 0 0 |
| 22 39 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 449087 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 18 |
| 26 |
| 14 |
| 3 |
| 5 |
| 25 |
| 21 |
| 12 |
| 22 |
| 11 |
| 6 |
| 8 |
| 2 |
| 7 |
| 19 |
| 24 |
| 4 |
| 20 |
| 9 |
| 10 |
| 23 |
| 17 |
| 16 |
| 13 |
| 15 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 35 |
| 1 -0.57 |
| 10 0.35 |
| 11 0.2 |
| 12 0.57 |
| 13 -0.14 |
| 15 -0.15 |
| 17 -0.15 |
| 18 -0.15 |
| 19 -0.15 |
| 2 0.3 |
| 20 -0.15 |
| 21 -0.15 |
| 22 -0.15 |
| 23 0.1 |
| 24 0.1 |
| 25 0.1 |
| 26 0.1 |
| 27 0.1 |
| 28 0.15 |
| 29 0.27 |
| 3 -0.71 |
| 30 0.37 |
| 33 0.15 |
| 34 0.15 |
| 35 0.15 |
| 36 0.15 |
| 37 0.15 |
| 38 0.15 |
| 39 0.15 |
| 4 -0.49 |
| 5 -0.01 |
| 6 -0.2 |
| 7 -0.2 |
| 8 -0.24 |
| 9 -0.15 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 5.6 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 6 |
| 1 1 acceptor |
| 1 2 donor |
| 1 4 donor |
| 5 2 3 8 9 10 rings |
| 6 13 14 15 16 17 18 rings |
| 6 14 16 19 20 21 22 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 22 |
|
|
| > <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> |
| 8 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 0006DA3F00000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 51.0095 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 30.472 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10 15 15051725391729855210 |
| 10319926 262 16343434933580743369 |
| 10378564 45 14346066500188107090 |
| 10447042 23 18040718048272327234 |
| 10498660 4 14273453686663409797 |
| 10622 236 17679849432642987690 |
| 11069576 57 17387117685962748074 |
| 11796584 16 18198624328822181468 |
| 12555020 224 18186238450794959459 |
| 12596602 18 17632856425708937810 |
| 12839892 36 17418097620175718127 |
| 12892183 10 15625949690042997648 |
| 12895836 83 13045945711649017129 |
| 12895837 130 11459012873908757322 |
| 13075007 39 15554162657448763298 |
| 13103583 49 17917722257561782089 |
| 13533116 47 18200026386588918049 |
| 14576447 43 17895202044033817392 |
| 14848178 5 18343013398245838143 |
| 15163728 17 12468628392548320793 |
| 15183329 4 16153703194059141205 |
| 15188451 53 17489862752821212087 |
| 15348495 7 15195282058148447887 |
| 15728490 51 18130780218429958778 |
| 15880784 105 18060420217972279792 |
| 17134984 74 17676767664674608090 |
| 17349148 13 18201727292580442447 |
| 17857418 61 18413670218785987335 |
| 18222031 100 18411135835793971152 |
| 19377110 9 10951758690946285501 |
| 19784866 240 18413105065683148229 |
| 20028762 73 18201998828634468366 |
| 20567600 247 18334573525632452146 |
| 20645477 70 17603589650743889272 |
| 21315759 148 16917069915442144162 |
| 21637258 2 18409727335945321992 |
| 21774942 28 13045935799149880678 |
| 22061861 79 17530682121749435231 |
| 221357 26 17385442102823359476 |
| 2215653 11 17240198842051133759 |
| 22393880 68 16081092609912348745 |
| 23522609 53 18123785060292067144 |
| 23559900 14 16877949364181304900 |
| 270888 7 8790880791832293086 |
| 2748736 6 8141825862954128591 |
| 2838139 119 11025806413661883486 |
| 2871803 45 17168147815060607440 |
| 3004659 81 18186799175564534648 |
| 312425 54 16701752544463231643 |
| 314194 84 18335710429239868824 |
| 3472631 163 11530484432432907843 |
| 34797466 226 15719686458235963853 |
| 351380 3 18411702067112858618 |
| 3882209 13 15941434649003201834 |
| 392239 28 13973961013203651031 |
| 4259306 186 18040437668005907448 |
| 439807 62 18263644121373511519 |
| 44062 13 18410004404502248389 |
| 46194498 28 15648484318409193509 |
| 465052 167 18343024427595137255 |
| 5085150 59 17418089915532124327 |
| 5104073 3 17131560547997354569 |
| 5283384 97 18187361008790101090 |
| 543368 44 10881400937779550023 |
| 559249 180 18273215284193065561 |
| 59682541 52 15647319810983350746 |
| 76465 3 18413387644340132681 |
| 7808743 9 7925907076019605353 |
| 7970288 3 18342455898669751958 |
| 960060 61 17749388195601336677 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 431.94 |
| 16.4 |
| 2.26 |
| 1.59 |
| 10.65 |
| 0.45 |
| 0.04 |
| 13.52 |
| -2.39 |
| -0.51 |
| -0.23 |
| 0.35 |
| 0.11 |
| -2.43 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 946.397 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 234.9 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
