10369
  -OEChem-09042108153D

 28 28  0     1  0  0  0  0  0999 V2000
   -2.1180    0.0906   -0.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3210    1.2502    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666    1.1422   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -0.2548    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.2524    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -0.3788    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -1.3271    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085    0.2281   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    0.1270   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    0.3749    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    0.1196   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    1.2502    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082    2.2113   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    1.8481    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    1.4813   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -2.0604   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288   -1.4411    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.4350    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -2.3173    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016    1.1659   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730   -0.5956   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991    0.2212    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    1.2073   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -0.3755   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -0.0745   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    0.0997    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    1.4621    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    0.1268    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10369

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
19 0.15
3 0.14
4 -0.28
5 0.14
6 0.14
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 6 9 10 hydrophobe
6 1 2 3 4 5 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000288100000001

> <PUBCHEM_MMFF94_ENERGY>
6.8772

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339916108102068969
11062470 55 16917345948373238569
12897270 3 18343586222070499799
12932764 1 17917992754433109711
14325111 11 18410009905801050521
14390081 3 18272928306376896241
14993402 34 18113345210169976581
15310529 11 16443062811491365221
15775835 57 17458634444616758420
16945 1 18410012139220909233
19026448 5 16153427246879238393
20201158 50 17917993875751850774
20645464 45 18059848493622205402
20645476 183 17676779759091458078
20653085 51 16845023316119314329
21040471 1 18337391526452080482
21293036 1 18336272305182492621
23235685 24 18408885122664748237
23402539 116 18201137902212241548
23402655 69 18194662789192501533
23552423 10 17825673523353624229
2748010 2 18122624122246673621
29004967 10 16415479350511249010
3248919 1 17894629253355805114
369184 2 18272079500590710818
5084963 1 18116151073860750354

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.91
1.28
0.96
0.75
0.09
-0.07
-0.45
-0.18
0.39
0.1
-0.84
-0.08
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.535

> <PUBCHEM_SHAPE_VOLUME>
125.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$