11378760
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -3.0489   -0.4948    0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -2.2265   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -0.0814   -0.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    1.2117    0.2043 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3438   -0.2680   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    0.0588    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    0.8209    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -0.1469   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    2.0620   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -1.0525   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    0.1441    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -0.0272    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    1.7508    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -1.3087   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    0.3658   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    1.0974    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -0.5737    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    0.7441    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    1.4985    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -1.1792   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.5095   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    2.3070   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    1.5412   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    3.0033   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    1.1689    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -0.5283    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886    0.1848    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -1.0510   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    0.6566   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11378760

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
4
43
39
44
29
38
3
33
40
30
46
7
5
41
9
23
49
37
45
18
2
16
6
48
13
26
17
10
42
22
15
27
8
25
20
12
24
47
34
19
32
31
11
36
14
35
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 0.78
2 -0.57
3 -0.66
4 0.3
5 0.3
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
5 1 3 4 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00ADA04800000004

>  <PUBCHEM_MMFF94_ENERGY>
11.1081

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18333734607145428784
10989021 7 18188492513497344308
12251169 10 18342182184392366208
12932764 1 18334852805996633296
13024252 1 16298105380719140793
13296909 8 18259980461922794564
13897977 58 18409738391149197300
18186145 218 18273494568536092792
1986462 14 18343585144671934006
200 152 16153707652071553931
20645464 45 17988931049965728815
20645477 56 18338518538761123844
20645477 70 13768469952647673488
20871998 184 18202007672108812943
2306618 200 18412542081001132857
23380061 127 18333725819521028364
23402539 116 18272081730264495047
2748010 2 18048612412641617637

>  <PUBCHEM_SHAPE_MULTIPOLES>
230.23
7.77
1.6
0.92
12.6
0.1
-0.01
-0.23
-1.36
-1.96
0.41
-0.3
-0.2
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
444.939

>  <PUBCHEM_SHAPE_VOLUME>
142.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
