11105597
  -OEChem-04162405553D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.6351   -1.0019    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -2.2063   -0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    0.3828    0.3125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4799    1.1311   -0.3071 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0231    0.6876   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.2127    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   -0.1178    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    2.5426    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -1.1380   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    0.1661   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -0.6588    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    0.5566    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    1.1701   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    1.7580   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    0.4384   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    0.2810   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    0.3870    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.1282    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -1.1906    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    2.5494    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    3.1670   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    3.0077   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    1.2308   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -0.0618   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -1.7302    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401   -0.4337    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641   -0.4385   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 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
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11105597

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
14
7
15
17
11
13
12
10
5
4
3
8
6
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
5 1 3 4 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00A9753D00000001

> <PUBCHEM_MMFF94_ENERGY>
7.3971

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18341608166371643696
12932764 1 17531240626585849884
13024252 1 14923948929437071493
14325111 11 18409730643201956732
18342897 69 18409728473831957250
20524608 308 18341895134553334620
20645464 45 18059861614552206676
20645477 56 18339928091325088360
20871998 184 18201441401897446695
20871998 22 18051409870849414715
21061003 4 16988848310424273170
23380061 127 18410007724363839544
23402539 116 18271516525416326581
23552423 10 18115306824845013965
23559900 14 18341886386512262672
2748010 2 18123456431169236453
573450 72 18261380106413587938
6333449 129 18340204094238942972
75552 356 18410575063436389732

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.38
1.96
0.66
8.91
0.22
-0.01
-1.45
0.04
-2.34
0.05
0.09
0.06
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
417.225

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$