61125
-OEChem-03252315083D
42 44 0 1 0 0 0 0 0999 V2000
-0.6180 2.6675 -0.9548 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 0.8603 -0.4768 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2139 -0.6544 -0.6024 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5872 -0.2932 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 1.3833 -0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9169 0.9444 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0020 -0.7960 -0.3053 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5839 0.4970 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 -1.7231 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9504 -1.9324 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 1.6437 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 -0.4944 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 0.4055 1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 0.0555 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1768 -1.2319 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2811 -1.3320 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2311 1.3660 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -0.9639 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5090 1.8650 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 0.7774 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2063 0.2573 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4892 1.0945 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3869 -1.5405 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9782 -2.6757 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8358 -2.1842 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3626 -2.8354 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9021 2.3075 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 2.2160 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5171 -1.4302 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 0.0059 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 0.7193 2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5266 -0.1391 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9863 -0.8438 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 0.7557 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5206 0.5152 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 -0.8120 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4987 -1.4284 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4405 -2.1959 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0900 -1.5586 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6412 -2.2488 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0958 -0.5997 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5238 3.0166 -0.9012 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 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
61125
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
6
9
14
4
5
13
3
7
10
12
1
11
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
42 0.4
5 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
3 4 14 15 hydrophobe
4 2 3 4 6 rings
6 5 7 8 11 12 13 rings
7 2 3 5 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <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>
0000EEC500000002
> <PUBCHEM_MMFF94_ENERGY>
60.092
> <PUBCHEM_FEATURE_SELFOVERLAP>
31.306
> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 14562798967658264955
10948715 1 17242727581150564397
11132069 177 18201720643712598762
11578080 2 18129359631710883321
12423570 1 11534362466073976077
13024252 1 16371015078761710817
13172582 1 18340217378593765067
13299463 15 18337380574195792085
14181834 199 17696167580862496525
144361 1 18261945250377852899
14614273 12 18269551641801593439
14617773 55 17845385490591383537
14817 1 14012621224952622553
15001771 113 18124886912644441927
15309172 13 18339935839466981498
15775835 57 18339088094389719930
15881359 60 18191033313444644905
15906896 17 17825108104074030629
16945 1 18060424603112828322
19010151 120 18340477954486512207
19868273 325 18409735079433792228
200 152 17967529077991157102
20361792 2 18335144236311923093
20511035 2 17252605486018521959
21501502 16 18190458268784008078
21524375 3 17320692769318028844
22112679 90 17630349625397484825
22344851 341 17474389557079173152
2306618 200 18270953532127889440
23236772 104 18272940431101338371
2334 1 17907856554606098070
23402539 116 17703779353690751215
23419403 2 17198776978989351041
241688 4 18411134774773265505
2748010 2 18051408762595072886
3286 77 17060336357555278158
427121 178 16339530503487477379
430814 3 16340347358668861139
5084963 1 18272083898853467126
63268167 104 18194401319112638583
> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.66
2.08
1.41
2.46
0.45
0.4
-1.66
-0.27
-0.65
-0.23
-0.38
0.25
-0.52
> <PUBCHEM_SHAPE_SELFOVERLAP>
677.588
> <PUBCHEM_SHAPE_VOLUME>
183.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$