111516
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.0028    0.2169    0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    2.0909   -0.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -0.1538    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234    0.3538    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -1.0154    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -1.2055   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036   -0.3439   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.1419   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.5012    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -1.7121   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    1.6800    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    0.4975   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.5805   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204    1.5314    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -0.3794    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -1.8914    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.4519    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -0.9096   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    0.5429   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    0.7796   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -2.1247    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -2.3315   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -2.3598    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    1.5729    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    2.0477    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    2.4515    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446   -0.4104   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686    1.3518   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997    0.6708   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    0.0052   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -1.0075   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.0340    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  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
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  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
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111516

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.14
13 0.28
14 0.66
2 -0.57
20 0.15
21 0.15
3 -0.28
32 0.06
4 0.14
5 0.28
6 -0.28
7 0.28
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 11 12 hydrophobe
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0001B39C00000002

>  <PUBCHEM_MMFF94_ENERGY>
11.1301

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 14620792729818755859
10980938 120 18273211976192703792
11132069 177 17676206870694210807
11543360 7 17846490431395522943
12162725 195 18201719505271945811
12202030 40 8934724331879778722
122479 349 18334575788942761674
12633257 1 17677033729598466792
12824470 246 11891636640627335969
14289901 80 18272368663886377259
14415576 193 18060140890473915886
14787075 74 18192992836628864995
15239191 94 8574713498491463344
15775835 57 17846495971834769160
16945 1 17023478447265007719
17959699 21 18267857290764021693
18186145 218 18337395928804257863
19026448 5 17916862409741712807
20528008 55 18113898243265574135
20645476 183 17060330825368467246
20653085 51 18131077012758721606
21524375 3 18341040891597145178
21947302 44 18411982447073433986
22096605 113 18272930526875150602
22485316 2 8070023354911568443
23419403 2 16959833504427720215
23559900 14 17313671438661005094
27216 239 17903633335018274928
4072396 5 15430308102008970959
474 4 18409447002939574509
6333272 397 18335984250315884379
633830 44 18341336591505371357
90316 7 15864063278302213975
94968 8 9583520945147414456

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.24
1.85
1.23
0.41
0.57
0.04
4.22
0.2
-1.47
-0.33
0.57
-0.04
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.677

>  <PUBCHEM_SHAPE_VOLUME>
163.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
