110747
  -OEChem-10271505393D

 31 30  0     1  0  0  0  0  0999 V2000
    3.7580   -1.8419    0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354   -0.0430    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    0.5294   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    1.0035    0.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9164   -0.5864   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -0.1188   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    0.3607    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    1.7691   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    0.8834    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541   -1.2870   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -0.6688   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -0.7680   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -0.6084    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.0564   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    1.2586    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    1.7329    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632   -1.2966   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -1.1471    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    0.3983   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.1244    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    1.1290    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176    2.4222   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    2.4079   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    1.0929   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    1.8149    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    0.4696    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    1.1471    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690   -0.9329   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   -1.9808   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -1.8450    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -0.2907   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  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
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110747

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
31 0.06
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 8 hydrophobe
3 2 4 7 hydrophobe
3 3 5 6 hydrophobe
3 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001B09B00000001

> <PUBCHEM_MMFF94_ENERGY>
9.8826

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.977

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 9223237359939802057
11987891 27 17989200477791308911
11987891 38 18411982485612218339
12032990 46 18335421279082805267
12916754 54 18334012835137406805
12932764 1 16370996447225183905
14251717 144 18408037420516813998
14252887 29 18334851719480664456
14325111 11 18342457075458525129
14350558 41 18343867723117707486
15477762 27 18335138713358396846
177051 138 18342737433516904955
17834072 33 18340770441959791020
17834072 8 18341612555996979869
17834074 16 18335139842729704139
18186145 218 17385441050888564185
190213 19 18409443721974612705
19422 9 18411422847215401013
1986462 14 18411981352004206711
20279233 1 16081359812886931017
20281475 54 18410294713492976430
20339313 130 18040159525966354396
20645477 70 18114175380151333399
20871998 22 18262510400024520640
22485316 2 18273209811386716355
22959321 4 18340768255858250041
23402539 116 17561356276288831357
23532345 12 18342461426144559249
3248919 1 18261954162667152633
42 15 18202563973209824899
573450 72 17918272039551512403
7364860 26 18337391672892996948
94968 8 18334857199875089306

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.74
1.55
0.85
3.9
0.13
-0.03
2.97
0.22
-0.89
-0.23
-0.07
-0.23
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.695

> <PUBCHEM_SHAPE_VOLUME>
142.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
