306108
  -OEChem-06042102403D

 26 25  0     1  0  0  0  0  0999 V2000
    0.7821    3.0051    0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    2.5646   -1.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -1.4462   -1.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -0.8894    1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -1.5712    0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    0.1829   -0.2930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -1.5045   -0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    0.8644    0.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0026    0.0226    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -0.3479   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374    2.2057   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -0.6452    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -1.1884   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -1.2526   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    1.0745    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    0.5603    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.9032    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    0.5658   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -0.9158   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328    0.2903   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -2.1878   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -0.5783   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    3.8794    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041   -0.6334   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363   -2.1239    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5831   -1.9756   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
306108

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 0.06
11 0.66
12 0.57
13 0.66
14 0.33
2 -0.57
20 0.37
23 0.5
24 0.36
25 0.36
26 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.73
7 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 1 2 11 anion
3 3 5 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0004ABBC00000002

> <PUBCHEM_MMFF94_ENERGY>
17.0708

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.865

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17762615487824000829
19765921 60 11458418055329135079
20281407 28 18201440225203202658
20361792 2 18411981373041498551
20645477 70 18194951075570631279
20653085 51 13551482440258652618
20671657 53 18336258020342941955
20711985 327 18201447985950370927
20711985 344 18190171291743448249
20871998 22 18339632421222631472
20871999 31 18260827055906090205
21296965 67 18411980256265339109
23557571 272 18341324484425249648
449060 23 18272660012739648102
7364860 26 18126563663629396825
81228 2 18192437368028470936

> <PUBCHEM_SHAPE_MULTIPOLES>
248.8
6.08
2.71
1.12
1.13
2.58
-0.02
-6.42
0.92
-0.63
0.29
-0.1
-0.08
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.207

> <PUBCHEM_SHAPE_VOLUME>
149.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
