3033866
  -OEChem-12171808073D

 39 39  0     0  0  0  0  0  0999 V2000
    0.9711    1.1905   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    0.8366   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -0.5984   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    1.0126    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    1.5994   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -0.9535    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    1.8707    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -0.2078    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    0.6307    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    1.7684   -1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -2.1858    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    0.0651    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -1.1699   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -1.6706   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -2.1879    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    0.9373   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588    1.5327   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -0.7246   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -1.3057   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    0.9152    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    1.8923    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    2.6394    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    2.3384    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -0.4840    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    0.9319    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -0.1079    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    2.2326   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    2.4271   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.8000   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -2.3918    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946   -2.0735   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -3.0576   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    0.7568    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -2.5459   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958   -0.9068   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -1.9492   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -1.7515    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -2.8405   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -2.8164    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  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  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  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>
3033866

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.28
10 0.14
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
2 0.14
24 0.15
3 0.14
33 0.15
4 0.28
5 -0.28
6 -0.28
7 0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
3 13 14 15 hydrophobe
4 5 7 9 12 hydrophobe
6 1 2 3 4 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
002E4B0A00000005

> <PUBCHEM_MMFF94_ENERGY>
15.8605

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.32

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18412544327337275435
11471102 22 16414913046320290336
12202030 40 18341040827141032728
12400797 245 17346316046026077285
12633257 1 17489318438161527187
12841375 7 18411139134281297526
128993 33 8502114953544416539
13764800 53 10951755417679688773
14251705 54 18049727622206886915
14251764 38 10516945775477002419
17834072 14 18269536347618153173
18186145 218 15285635504197576125
18981168 100 10735591466081988516
20304884 271 8718534017493214734
20361792 2 18040444295156431713
20621476 91 18193251071843830610
20653085 51 10881393214790184841
21256008 148 18116709621367172557
21731516 1 18187656790186342784
22802520 49 14996277050495605221
232386 152 18341342101916828558
23402539 116 16444764727507638202
23419403 2 17770178869724690929
251288 83 16343140367406506071
2637199 183 12397117229977531775
3797600 57 14115822356787316051
568465 68 16988560148368371506
6338986 31 18411697729259017769
9882013 296 15051448383682558607

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.08
2.47
1.52
0.73
0.57
-0.2
4.78
-0.21
0.46
-0.19
-0.05
-0.51
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.101

> <PUBCHEM_SHAPE_VOLUME>
184.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$