| 126565 |
| -OEChem-10052115113D |
|
|
| 54 61 0 1 0 0 0 0 0999 V2000 |
| -1.0811 -1.9279 -1.6654 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6021 -1.6332 1.6883 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9549 -3.9411 2.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2866 2.5882 0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7272 -0.0795 -0.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8468 -1.5982 -0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5301 4.1355 0.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0919 -1.4623 -0.7419 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -1.9942 -2.3752 0.5264 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.0953 -2.5894 -0.8992 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.8453 -3.3200 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4770 0.4858 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7507 -0.2421 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3359 1.9064 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3654 -1.6501 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2545 -3.1467 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9407 0.5535 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5535 1.0246 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2068 -1.8163 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7630 2.2115 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8219 2.6626 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0057 1.9384 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8818 -0.5750 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0882 4.1154 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9543 1.1095 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1073 2.8732 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9087 -3.0390 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4283 3.4500 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2825 -0.6305 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5684 2.3502 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8178 3.5102 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2860 -3.0386 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9664 -1.8500 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4358 -3.2856 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2386 -4.2516 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2088 -3.5744 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2861 -1.5540 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4007 -0.9329 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3816 -2.6454 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6036 -3.8070 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0664 -2.4672 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6522 -1.4401 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8007 4.7217 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6418 4.4920 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5847 0.2301 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3913 -3.9812 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8553 4.3691 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8555 0.2737 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0670 4.9836 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6569 -3.3464 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6497 2.4011 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3083 4.4676 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8284 -3.9802 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0399 -1.8627 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 8 1 0 0 0 0 |
| 1 10 1 0 0 0 0 |
| 2 9 1 0 0 0 0 |
| 2 42 1 0 0 0 0 |
| 3 16 1 0 0 0 0 |
| 3 50 1 0 0 0 0 |
| 4 26 2 0 0 0 0 |
| 5 8 1 0 0 0 0 |
| 5 12 1 0 0 0 0 |
| 5 18 1 0 0 0 0 |
| 6 10 1 0 0 0 0 |
| 6 13 1 0 0 0 0 |
| 6 19 1 0 0 0 0 |
| 7 24 1 0 0 0 0 |
| 7 26 1 0 0 0 0 |
| 7 49 1 0 0 0 0 |
| 8 9 1 0 0 0 0 |
| 8 15 1 0 0 0 0 |
| 9 11 1 0 0 0 0 |
| 9 16 1 0 0 0 0 |
| 10 11 1 0 0 0 0 |
| 10 34 1 0 0 0 0 |
| 11 35 1 0 0 0 0 |
| 11 36 1 0 0 0 0 |
| 12 13 2 0 0 0 0 |
| 12 14 1 0 0 0 0 |
| 13 17 1 0 0 0 0 |
| 14 20 1 0 0 0 0 |
| 14 21 2 0 0 0 0 |
| 15 37 1 0 0 0 0 |
| 15 38 1 0 0 0 0 |
| 15 39 1 0 0 0 0 |
| 16 40 1 0 0 0 0 |
| 16 41 1 0 0 0 0 |
| 17 22 2 0 0 0 0 |
| 17 23 1 0 0 0 0 |
| 18 20 1 0 0 0 0 |
| 18 25 2 0 0 0 0 |
| 19 23 1 0 0 0 0 |
| 19 27 2 0 0 0 0 |
| 20 28 2 0 0 0 0 |
| 21 22 1 0 0 0 0 |
| 21 24 1 0 0 0 0 |
| 22 26 1 0 0 0 0 |
| 23 29 2 0 0 0 0 |
| 24 43 1 0 0 0 0 |
| 24 44 1 0 0 0 0 |
| 25 30 1 0 0 0 0 |
| 25 45 1 0 0 0 0 |
| 27 32 1 0 0 0 0 |
| 27 46 1 0 0 0 0 |
| 28 31 1 0 0 0 0 |
| 28 47 1 0 0 0 0 |
| 29 33 1 0 0 0 0 |
| 29 48 1 0 0 0 0 |
| 30 31 2 0 0 0 0 |
| 30 51 1 0 0 0 0 |
| 31 52 1 0 0 0 0 |
| 32 33 2 0 0 0 0 |
| 32 53 1 0 0 0 0 |
| 33 54 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 126565 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 40 |
| 1 -0.56 |
| 10 0.54 |
| 12 -0.05 |
| 13 -0.05 |
| 14 -0.01 |
| 16 0.28 |
| 17 -0.01 |
| 18 -0.15 |
| 19 -0.15 |
| 2 -0.68 |
| 21 -0.14 |
| 22 0.09 |
| 24 0.44 |
| 25 -0.15 |
| 26 0.54 |
| 27 -0.15 |
| 28 -0.15 |
| 29 -0.15 |
| 3 -0.68 |
| 30 -0.15 |
| 31 -0.15 |
| 32 -0.15 |
| 33 -0.15 |
| 4 -0.57 |
| 42 0.4 |
| 45 0.15 |
| 46 0.15 |
| 47 0.15 |
| 48 0.15 |
| 49 0.37 |
| 5 -0.04 |
| 50 0.4 |
| 51 0.15 |
| 52 0.15 |
| 53 0.15 |
| 54 0.15 |
| 6 -0.04 |
| 7 -0.73 |
| 8 0.54 |
| 9 0.28 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 17 |
| 1 1 acceptor |
| 1 2 acceptor |
| 1 2 donor |
| 1 3 acceptor |
| 1 3 donor |
| 1 4 acceptor |
| 1 5 cation |
| 1 6 cation |
| 1 7 donor |
| 5 1 8 9 10 11 rings |
| 5 5 12 14 18 20 rings |
| 5 6 13 17 19 23 rings |
| 5 7 21 22 24 26 rings |
| 6 12 13 14 17 21 22 rings |
| 6 18 20 25 28 30 31 rings |
| 6 19 23 27 29 32 33 rings |
| 7 1 5 6 8 10 12 13 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 33 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 3 |
|
|
| > <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> |
| 2 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 0001EE6500000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 148.26 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 88.047 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10006869 2 18269282429595024027 |
| 10190108 129 17686375300066776769 |
| 10906281 52 18054244136900506484 |
| 10967382 1 18052536569335409276 |
| 1100329 8 18339359643602200300 |
| 11227688 84 17836363027234512902 |
| 11513181 2 18131348644102888094 |
| 11534866 41 17246145950871798953 |
| 11578080 2 17202174452454512506 |
| 11607047 403 16192209354453831041 |
| 12422481 6 18267889292596525811 |
| 12553582 1 18195232322691931356 |
| 12788726 201 18195508502100807049 |
| 13140716 1 18411140225055134936 |
| 13402501 40 18051693248238213492 |
| 14020679 6 18188217498188110707 |
| 14223421 5 18265899248752103140 |
| 14466204 15 17906732505603501697 |
| 14725015 67 17617649965443764754 |
| 14790565 3 17980204089133529044 |
| 14955137 171 18194975032174910933 |
| 15420108 30 17266650661128360965 |
| 15439362 3 18410566258701770324 |
| 15927050 60 18342454893963746908 |
| 16112460 7 18271819977572217385 |
| 19319366 153 17750806432911252322 |
| 19591789 44 17691967059992319820 |
| 20028762 73 18129372727561281135 |
| 20642791 178 18047209465717327132 |
| 20739085 24 17470741364682252745 |
| 21197605 99 18341343253870170067 |
| 21796203 349 17835279716333965416 |
| 22113638 7 18197491822944446948 |
| 23558518 356 18261675973166272089 |
| 23559900 14 18341322332535987920 |
| 283562 15 17766274654010685881 |
| 3178227 256 18122075208732413385 |
| 335352 9 18196650700986584140 |
| 3383291 50 17470728806320030530 |
| 34934 24 17620748393580040997 |
| 350125 39 18412263921981722293 |
| 392239 28 17618508683608339291 |
| 6004065 56 18197202664667122805 |
| 70251023 43 18198325429084673135 |
| 9709674 26 18410852195974141917 |
| 9981440 41 17979617250270989800 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 640.7 |
| 8.06 |
| 6.21 |
| 1.02 |
| 2.84 |
| 1.59 |
| 0.11 |
| 0.51 |
| 0.48 |
| -0.82 |
| 1.54 |
| -0.68 |
| -1.08 |
| 0.72 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1501.603 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 321.7 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
