12315492
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    2.0226   -1.3377   -0.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6155   -1.8354   -0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6373   -0.5388   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -0.6787   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    0.9045   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -0.5280    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -2.7743    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -1.1020   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    1.6063    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    0.8034    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    0.0685   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    2.9101    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    0.6007    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262    1.7902   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    0.1113    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -2.2067    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -2.4155   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -1.0353   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -0.5230   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -0.1499   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    0.0161    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    1.0734   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    1.4118   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -1.0612    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -2.2347    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -3.3676    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -3.4926    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -1.7859   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774   -1.6679   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    1.3072    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    0.5333   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    3.5060   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    3.4163    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379    2.1183   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776    1.5448   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505    2.6359    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632   -0.2612    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -0.6925    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    0.9289    2.1712 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  6  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12315492

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.29
12 -0.3
13 -0.28
14 0.14
15 0.14
24 0.15
30 0.15
31 0.15
32 0.15
33 0.15
5 0.14
6 -0.29
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
3 13 14 15 hydrophobe
4 2 4 8 11 hydrophobe
6 1 3 5 6 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00BBEB6400000020

>  <PUBCHEM_MMFF94_ENERGY>
29.3791

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17968664809273150327
10382601 240 18113611309623125308
10498660 4 18343017826594854525
12633257 1 17168419359999122529
12670545 47 18114188519020592891
128993 33 18341335573571930253
13134695 92 18193828241763860302
13464514 151 18270407208430954580
13618510 140 18341047510068142121
13764800 53 18046910660330740419
14123255 52 18338515373270201208
15775835 57 18342453763875307053
17357990 137 18342444963545378826
18186145 218 18131077030154660831
18981168 100 18196105536392391642
20304884 271 18124592239343993976
20510252 161 17906450279139350403
20671657 1 18410570673821856534
21041028 32 17760077420061222554
21503847 285 18271535195259236849
21524375 3 18197203948571895094
21864079 5 18412543228057977197
22182937 141 17908429395568541360
22854114 111 18410853227077483813
23503958 25 18334587836553224573
23558518 356 18267287893284324654
25 1 18412270540483945574
251288 83 16081380695128486051
3060560 45 17773873099734009775
3797600 57 16517400878471066517
474 4 18411127048501672177
49207404 50 18187375350059857795
5262128 65 14261346990168654891
57003041 12 18337396062338907107
6333272 397 18337103574981412951
6442390 28 18193576668386732131
81228 2 17609783358662709506
8988823 20 14418422152340591855
9882013 296 17313957445044003667

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.86
2.7
1.34
8.19
0.27
-0.21
4.36
-0.34
-1.43
-0.3
-0.14
-0.07
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
606.388

>  <PUBCHEM_SHAPE_VOLUME>
184

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
