6629
  -OEChem-04192400083D

 23 23  0     0  0  0  0  0  0999 V2000
    2.0297   -0.9945   -0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -1.4359    1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.2921   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.1516   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    1.1900    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.8249   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    1.1905    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -1.0183   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    1.0593    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -1.1493   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -0.1104    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    0.9425    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    1.0702    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248    2.2510    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759    0.8850   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    1.8171   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.1483   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    2.1212    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -1.8366   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    1.8694    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -2.0585   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -0.2119    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -1.3478    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6629

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
2
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 -0.15
11 -0.15
18 0.15
19 0.15
2 -0.4
20 0.15
21 0.15
22 0.15
23 0.4
3 0.42
4 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 3 5 6 hydrophobe
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000019E500000001

> <PUBCHEM_MMFF94_ENERGY>
32.7187

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17703502298525024915
12326174 3 16515682260519384864
12423570 1 9212629379018620468
12524768 44 17775009037126855717
12932764 1 18412550911712070201
15310529 11 17894920637233420397
15775835 57 18412553093302346561
16945 1 18268152144062134245
18185500 45 18337388339517794615
20645464 45 17346877853449424651
20653091 64 18260550000387514258
21040471 1 18129672876523011725
21922407 69 17822585991713297765
23235687 12 16660917897966947767
23552423 10 18333452053594019135
2748010 2 18131071575614844677
29004967 10 17022618675994409085
3248919 1 17603864541925806569
369184 2 18343576352583780609
5084963 1 18260552182130654261
7364860 26 18202846539445851846
8030462 33 18410014364050905039

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.76
1.49
1.12
0.97
0.04
-0.18
-0.14
0.07
0.04
0.26
-0.8
0.03
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.714

> <PUBCHEM_SHAPE_VOLUME>
125.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$