5352798
 OpenBabel05082101313D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.8831   -0.0072   -0.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.8580    0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -1.5980    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -1.4629   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.6542   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -0.0653   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    0.3135    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    1.2486   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140    0.9227   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258    0.2221    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.6993   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -0.4767    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -2.6239    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986   -1.4230    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -2.1630    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506   -1.7008   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.7853   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.4382    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345    1.4350   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    2.2154    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    1.8124    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    1.2546   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    0.8917    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217   -0.6642    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818   -0.1218    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    1.3021   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362   -0.7984    0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -1.1507    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352798

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
11 -0.29
12 -0.3
17 0.15
18 0.15
2 -0.57
26 0.15
27 0.15
28 0.15
3 0.14
4 0.06
5 -0.29
6 0.66
7 -0.29
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051AD5E00000038

>  <PUBCHEM_MMFF94_ENERGY>
13.2366

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18410300206793363612
10922049 32 18186241727301059802
114248 4 14620791604674526017
12815109 37 9367347024439808441
13380535 76 18341895186304406534
14252887 29 11602817956813624160
14897335 6 18413669106273673006
14943859 89 18342174483558267442
15775835 57 18335417976142126412
17834072 8 18342464721038428030
18186145 218 17917982897678487305
18511873 20 18335978744637198756
200 152 10953737833197605267
20281407 28 9223234048314327710
20621476 66 18341901792291200760
20645477 56 18337105769699197136
20711983 171 18338237184496749702
20767249 13 10231756669412791916
20828058 21 14562527366937916106
21119208 17 16272209690929592060
212847 35 18411138043781798624
21524375 3 18411136930810165046
22485316 2 11167941355157013300
23402539 116 17917704704067210316
23402655 69 18060419114461193788
23559900 14 18060134384627214664
366044 4 18412825793571239531
6430166 295 18409442583839940764
83771 10 9079116656899266766
9882013 296 12396293755670873424

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.33
1.38
0.78
0.16
0.32
-0.03
-2.79
-1.05
0.17
0.04
-0.3
0.01
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.314

>  <PUBCHEM_SHAPE_VOLUME>
146.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
