25202397
  -OEChem-10012104013D

 54 54  0     0  0  0  0  0  0999 V2000
   -6.2129    1.8817   -1.5566 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.8956    1.7309   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -3.7622   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -3.9056   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -5.0990   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -3.0038   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -3.4622    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970   -1.4869   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -1.9210    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -0.7231   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -1.5311    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    0.7886   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -0.0171    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    1.6061   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    0.3752    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    3.1177   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    1.8975    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816    3.8805    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443    2.3168    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2581    5.3820    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7056    1.9348   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219   -5.6658    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -5.6318   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670   -3.2544   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -3.3444    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -3.8713    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -3.8827   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1433   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -1.2427    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -1.4989   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.4845    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497   -1.0411    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -0.9673   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -1.9392   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -1.9950    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445    1.0272    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572    1.0963   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    0.3847    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    0.4490   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    1.3555   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    1.3092    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -0.0368   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -0.0745    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    3.4269   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    3.3682    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791    2.3468   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028    2.2949    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675    3.6520   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    3.5583    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877    3.4088    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1230    1.9023    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7035    5.6463    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2179    5.9073    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943    5.7433   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25202397

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
47
37
56
41
50
6
58
16
13
35
39
61
29
18
9
46
19
30
2
23
20
60
7
44
59
25
55
62
49
51
3
4
45
11
21
33
38
17
8
43
54
22
40
32
12
34
57
15
10
42
36
52
5
53
28
48
24
27
14
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.9
19 -0.11
2 -0.9
21 0.91
22 0.1
23 0.1
3 -0.18
4 -0.18
5 -0.12
6 0.14
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 21 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
01808EDD00000001

> <PUBCHEM_MMFF94_ENERGY>
36.3452

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.352

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18339930303391371888
10864689 126 18338807809916366972
10937287 8 18411703222776079098
11374522 174 18261973919412070868
11761917 142 17765429134771599736
12107183 9 18336252545246298130
12717326 135 17984680450700866584
12821665 9 18412821405238289543
14223995 32 18127122194985208920
14251764 75 18410292531929210332
155225 5 17979921832804839728
155225 6 18410295834659425472
23522609 53 17559687140465717369
5047190 92 18411139164636218609
53794403 172 18339927008792798334
57634706 280 17895200944548940987
57634706 306 18188200989283344663
6036956 94 17759243285740785572
9849439 229 18336550503410587638

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
20.02
8.41
0.77
15.87
2.3
-0.11
-39.19
-1.69
-12.37
-0.13
0.84
-0.28
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.477

> <PUBCHEM_SHAPE_VOLUME>
261.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$