77652
  -OEChem-10261502493D

 30 31  0     0  0  0  0  0  0999 V2000
    0.6637    1.8344    0.8083 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.7682   -0.8701 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.5620   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -0.4842   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.4340    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629    0.7235   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.5543   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183   -1.2737   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -0.8102    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262    1.1361    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    1.8733   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790   -0.9726   -2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -1.7984    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -0.8582    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -1.9263    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    0.3465    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141   -0.4750   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -2.2154   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -0.9332    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    2.0760    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434    2.2327   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979    2.6218    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161    1.7925   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -0.2637   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -1.1231   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -1.9340   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064   -2.6677    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -1.4725    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -2.8950    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    0.6710    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77652

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
34
26
27
54
53
56
44
21
31
16
55
29
14
48
5
30
43
13
50
6
25
28
36
4
24
46
32
35
3
41
33
1
37
17
40
39
38
20
42
23
49
11
45
22
12
47
8
18
7
19
10
52
15
51
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.1
10 -0.15
11 0.14
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.1
20 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
4 -0.14
5 0.1
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 3 5 7 9 13 15 rings
6 4 6 8 10 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00012F5400000002

> <PUBCHEM_MMFF94_ENERGY>
33.7808

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18056730257129785881
124424 183 13470415469443847396
12553582 1 18342168960319995496
12596599 1 18271254841132087331
128620 24 17168145654296171614
13221675 6 18343299288190284317
13296908 3 18186794760243403821
15239191 94 18412824668321326682
15276787 5 15769771338441592003
15375462 189 18342458153284469440
16752209 62 17702656649561323425
18186145 218 16805324366382456488
18522851 12 18272088313879420022
19422 9 18341618113426152296
20291156 8 18412263904553647392
20442098 301 17989198274240977285
20645477 70 18335408071947659143
21634736 98 18410858729194386050
21713013 43 17603585196973702727
21731516 1 18272355477951370604
221490 88 18187932725214475938
22445834 79 18270961353453336697
2255824 54 18195245739922461208
23402539 116 17168424866347538600
23557571 272 15357691981295912109
23598288 3 18199181785327964404
23598291 2 18343024384582420161
2871803 45 18113894961725839627
3323516 105 18113905978359132592
465052 167 18200883975989613243
83771 10 18335423456473111801
90525 40 18059572447457750655

> <PUBCHEM_SHAPE_MULTIPOLES>
336.97
7.53
2.16
1.4
0.51
0.18
0.42
-1.79
-0.71
-1.23
-0.01
0.74
-0.16
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.606

> <PUBCHEM_SHAPE_VOLUME>
196.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$