16399132
  -OEChem-04262422093D

 54 58  0     1  0  0  0  0  0999 V2000
   -2.9456   -1.4149   -0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    2.3800    2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8829    1.0627   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    4.2822   -1.9120 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1345    3.3663   -2.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    0.6724    0.5777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    0.5344    0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -2.1269    1.3664 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    3.5056   -1.7209 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0924    0.1484   -0.7170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7172    0.2111    1.1638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2192   -0.8893   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -1.1702    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -1.7087   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -0.3718   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    1.6692    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -3.0507   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    1.8638    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    1.1596    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -3.2883    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    0.2712    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -4.0922   -1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318    1.8912   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    1.2983    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -4.5202    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    0.8040   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -5.3288   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -5.5373   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    2.7613   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    2.1685    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433    0.5489    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    2.9000    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    1.0040   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    0.1840    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -1.5196   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -0.3548   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    2.4461   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    2.3774    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -2.0064    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981    0.7019    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7373   -0.8136    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -3.9451   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    1.7791   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.7336    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -4.6842    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.3547   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    1.8820   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -6.1350   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -6.5059    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    2.2759    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2925    1.0502    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2361   -0.5235    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    3.5680    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8008    0.8872   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 31  1  0  0  0  0
  3 54  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 39  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 27  1  0  0  0  0
 22 42  1  0  0  0  0
 23 29  1  0  0  0  0
 23 43  1  0  0  0  0
 24 30  2  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 31  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
16399132

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
5
35
60
10
29
59
20
15
61
34
31
42
19
53
4
48
9
38
68
58
64
7
57
50
17
41
45
25
24
11
44
23
51
49
30
22
32
54
39
6
63
3
47
26
46
27
2
62
52
40
16
28
37
18
8
66
14
21
33
43
65
67
55
13
56
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 0.36
11 0.62
12 0.18
13 -0.33
14 -0.18
15 0.57
16 0.57
18 0.36
19 -0.14
2 -0.57
20 -0.15
21 0.3
22 -0.15
23 -0.15
24 -0.15
25 -0.15
27 -0.15
28 -0.15
29 0.13
3 -0.68
30 -0.15
31 0.28
32 -0.15
39 0.27
4 -0.52
42 0.15
43 0.15
44 0.15
45 0.15
48 0.15
49 0.15
5 -0.52
50 0.15
53 0.15
54 0.4
6 -0.66
7 -0.66
8 0.03
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 anion
1 5 acceptor
1 8 cation
1 8 donor
5 8 13 14 17 20 rings
6 17 20 22 25 27 28 rings
6 19 23 24 29 30 32 rings
6 6 10 11 12 13 14 rings
6 6 7 10 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00FA3B1C00000001

> <PUBCHEM_MMFF94_ENERGY>
92.0076

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.358

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18052821635849641895
10554248 39 18268133281568512941
10721379 63 18197235675532298997
11505856 67 17471018450349950493
11578080 2 17680426654461113908
11763715 3 17472445161129180726
12788726 201 17399233543833169646
13140716 1 18271513290863146314
133893 2 18195832689873311425
14400156 350 18187638120059141885
14790565 3 18123745628560182611
15082195 135 18262240998222699661
16991981 162 17398980634315044005
1813 80 17979075981360145739
19319366 153 18272364308757442173
20771845 171 18407757045811061733
21049683 271 18266742368714401342
23366157 5 18338527322069055289
23559900 14 18188218577000367787
27425 322 17843389928522114733
4017518 198 18341618148988703326
4058900 60 18337403724381065785
6679774 75 18262221280170496514
6786 2 18050601661067984162

> <PUBCHEM_SHAPE_MULTIPOLES>
609.27
9.97
7.22
1.8
28.24
7.28
-0.43
-5.16
-0.65
-13.58
-2.71
-1.48
-1.42
-1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1344.99

> <PUBCHEM_SHAPE_VOLUME>
324.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$