5320249
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.4855    0.6815    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -0.2760   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.1994    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    0.2614   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.4376   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -1.1259    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -1.9420   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372    0.9081   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    0.2936   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    1.4375    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    0.8003    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860    1.6796   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -0.4073   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -1.2548    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787    1.3457   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -1.1437    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -1.9441    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -1.3267    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -2.3205   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -2.2707    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -2.4225   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961    1.8588   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578    0.5531   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -0.1714   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    1.8807    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.9495    1.1265 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
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5320249

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
10
13
12
30
23
31
7
22
20
3
29
24
14
8
18
11
5
16
17
9
6
15
19
2
26
28
21
27
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.3
15 0.15
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.28
4 -0.29
5 -0.14
6 0.14
7 0.14
8 -0.3
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 7 hydrophobe
4 1 2 3 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00512E390000000A

>  <PUBCHEM_MMFF94_ENERGY>
15.2346

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18113337500898988661
12932764 1 17274813645262120129
13296908 3 18260274022958470779
14325111 11 18410013217247229023
170605 34 18130790079337175940
18186145 218 18339934722474479337
190213 19 17275386512321447124
20201158 50 18408324375876614515
20279233 1 18333453131783765171
20528008 55 18410852157556806565
20645477 56 18040997307093756517
20645477 70 18200309910027847223
20711985 327 16370725958611234556
21730867 7 18409168788233126358
22169311 21 18260828176834700639
23380061 50 18334011687969805617
3248919 1 16773800260018038199
449060 50 18411140268026043380

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
7.55
1.5
0.78
1.84
0.48
0.03
-1.56
0.59
-0.79
0.12
0.18
-0.01
0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
381.263

>  <PUBCHEM_SHAPE_VOLUME>
130.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
