8041
  -OEChem-05042417473D

 21 20  0     0  0  0  0  0  0999 V2000
   -2.0407    0.2569   -1.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -1.1877   -0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -0.7236    0.6601 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -0.0646    0.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -1.1080    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.0679   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.2032   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    0.2087    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    1.0021    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008    0.8367   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    1.0505   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -1.9944    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -1.3538   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -0.9364    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    0.7848    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -0.1042    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    1.8426    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265    1.0351    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4354    1.1661   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    1.9335    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    0.2326   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8041

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.3
11 -0.3
14 0.37
15 0.37
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 -0.73
4 -0.73
5 0.6
6 0.62
7 0.62
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001F6900000002

> <PUBCHEM_MMFF94_ENERGY>
11.0037

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17846500339578983040
11132069 177 17603309254325988047
114248 4 16200147720483461369
12251169 10 13840264805733613232
12932764 1 17894624833813514450
14252887 29 12613023986365228304
14325111 11 18412263943277087179
15775835 57 17917992788866616772
177051 138 9079117756431870144
18186145 218 18410012104718921510
20523700 14 15697999647570850084
20645476 183 16773791528265064965
20645477 56 18333452066336346720
20645477 70 18059862714211950150
20871998 22 11963932772853526904
20871999 31 16486963051214238725
21119208 17 16487258780860538632
23402539 116 18341322366584320964
23402655 69 17989489606188958624
23403322 49 11240009948659148197
23500284 214 18260552242233751497
42 15 16153699912846480792
449060 50 18409454708348001041

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
8.86
1.14
0.82
0.47
0.06
-0.12
-3.82
-0.06
-0.61
0
0.31
0
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.988

> <PUBCHEM_SHAPE_VOLUME>
123.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$