5373127
  -OEChem-12171808073D

 25 25  0     0  0  0  0  0  0999 V2000
    0.8888   -2.2842    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    0.9155   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    1.1260    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -0.5938   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -0.0012    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -1.1020   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -0.2477    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    2.5263    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -0.9987    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -0.4095   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549    1.0695   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    1.3944   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    1.3309    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -0.9668   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -0.9030   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239    0.6717    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -0.8582    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    2.5764    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    3.0638   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282    3.0545    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056   -2.0849    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -1.0336   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419    1.3811   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    1.6615   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.3325   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5373127

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
8
3
11
2
1
7
10
5
9
6
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
2 0.14
21 0.15
22 0.15
3 -0.28
4 0.06
5 -0.12
6 0.49
7 0.28
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0051FCC700000004

> <PUBCHEM_MMFF94_ENERGY>
5.783

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18261683618434944831
12897270 3 18337949125155897391
13380536 237 17480572085382251616
15775835 57 18268436896046047087
16945 1 18265342707079869568
17775402 16 18411144627528670540
17844478 74 17895776078928649249
19973954 147 18335982085979609557
20201158 50 18336261258563543447
21040471 1 17977950403722919872
220403 375 17478875538798421912
22802520 49 18041006094158701741
23402655 69 18339633465601363157
23419403 2 17251968980887745106
25 1 18334579014484234951
2748010 2 17115802565911436696
5084963 1 17985836057919769035
549884 4 18336536136792494173
63268167 104 18271252710875397968

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.97
2.11
0.92
2.22
0.51
-0.06
0.15
1.41
-0.64
-0.17
0.19
0.06
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.489

> <PUBCHEM_SHAPE_VOLUME>
132.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$