229385
  -OEChem-10271502343D

 41 40  0     0  0  0  0  0  0999 V2000
   -3.9882    0.4729   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -1.3664   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101   -0.4190    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    0.3914    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    0.4501    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -0.4751    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -0.4100    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    0.3876    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    0.4581    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2905   -0.4737   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -0.3775    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5456    0.3812   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062   -0.1556   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3036    0.8824   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6850    0.2536   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -1.0879    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -1.0589   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    0.9977    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    1.0920   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    1.1037    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    1.0981   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -1.1069   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -1.1446    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -1.0444    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -1.0769   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    1.0061    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9828    1.0711   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    1.1182   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    1.1218    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345   -1.1054   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591   -1.1421    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -1.0062   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   -1.0236    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6488    1.0044    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226    1.0374   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4333   -0.2547   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2145    1.4885    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1647    1.5250   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8049   -0.3576   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8564   -0.3918    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4570    1.0292   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
229385

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
13 0.66
14 0.06
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 15 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0003800900000001

> <PUBCHEM_MMFF94_ENERGY>
-0.3826

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18333731321152614435
11315181 36 18202286918229144425
12091667 2 17894912927993814945
13533116 47 16950832627807548424
14123256 10 18410575080368118112
14251764 18 18186799171549122856
14251764 46 15985105214979940124
17834076 25 18410292510180021736
18006028 8 16773795891952032360
20621476 8 17894910706984136990
220451 1 17022896865395108859
22224240 67 14490193825852292488
23402539 116 18413102879813703159
23521765 1 18341895190356247848
246663 6 12319738076954599028
28498 318 17989489593847090036
33684 2 18410855455838469267
42788 4 18410855468723384144
4325135 7 18334576836941103916
57583515 80 18259706704970360819
59755656 520 17748821947018703906
8209 1 18410855460128168292

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
26.36
0.89
0.61
11.15
0.08
0
-1.74
1.62
-0.54
0
0.08
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.321

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$