637566
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.6711   -0.1414    0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    0.4164    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    0.2891   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -0.0533   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    0.7496   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    0.0044    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -1.4829   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    0.7137    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    0.6530    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -1.4824    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    0.3338   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    1.4620    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -0.1661    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -0.7404   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    0.8934   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    1.8253   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -1.5614   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -2.1181    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -1.9128   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    1.7388    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    0.4839    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    1.7350    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    0.2299   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918   -1.9750   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -1.9190    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -1.7232    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    1.2040   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -0.4392   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    0.5821    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637566

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
29
7
67
64
26
14
31
24
62
53
19
55
27
15
72
69
4
33
52
54
70
39
34
8
21
1
13
42
61
38
45
23
20
6
51
10
30
75
18
63
37
57
73
32
25
9
65
56
43
22
74
46
28
5
68
47
58
71
41
66
50
3
35
59
36
40
76
44
48
16
17
49
11
60
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 0.42
16 0.15
2 0.14
20 0.15
29 0.4
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
3 6 9 10 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0009BA7E00000007

>  <PUBCHEM_MMFF94_ENERGY>
10.4961

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17894351081488435453
114248 4 9655573011135054069
12500047 106 18413666912019800491
12932764 1 16988267703781351749
13690532 89 12324238360682756656
14445660 50 18412272731191495017
14993402 34 11891334231921644888
17802600 8 9295287218794695691
17834072 33 18131346453796017461
17834074 16 18411705378327201455
17834076 25 18342176657439486085
190213 19 17132120151406438312
19050596 39 18334859436998909205
20201158 50 18410295808999969107
20279233 1 18409735049685532175
20645477 56 18187362083117416229
20645477 70 17845655828908040687
20711985 327 17022906769700378853
20828058 44 18410012152074240595
22485316 2 18335137579307831955
23402539 116 17676199182481016548
23557571 272 17458622263931440069
265663 24 17676482856934669914
449060 50 18412268328765659597
57812782 119 8718826479333722789

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
9.23
1.19
0.79
0.91
0.5
0.02
-0.57
-1.68
-0.46
0.04
0.11
0
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.231

>  <PUBCHEM_SHAPE_VOLUME>
140.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
