61658
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0447   -0.5079   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -0.9657    0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -1.3520    0.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    0.6659   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    0.1044   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    1.5727    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179   -0.4806   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -0.6869   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    0.1035    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    0.2069    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    1.2690    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638    0.7164   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -0.6458   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669    1.2521   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -0.5473   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    0.9455   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    1.0325    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    2.0283    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    2.3838    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -0.9456    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -1.2556   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -0.0953   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    1.0963    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -0.5172    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    2.3128    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707    1.2449   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104   -1.4800   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61658

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
37
50
18
10
72
41
15
76
71
6
78
12
69
20
29
68
11
45
64
30
48
75
26
57
70
34
16
38
74
60
47
9
55
4
25
53
27
43
66
17
36
62
61
28
40
13
52
44
21
5
35
42
46
59
2
51
33
56
67
49
8
39
31
54
73
7
14
63
3
32
24
65
58
19
22
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 -0.04
11 -0.15
12 -0.15
13 -0.01
2 -0.28
25 0.15
26 0.15
27 0.15
3 -0.57
5 0.06
8 0.66
9 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 4 6 7 hydrophobe
5 2 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000F0DA00000025

>  <PUBCHEM_MMFF94_ENERGY>
20.6867

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17894632547759037063
12162725 195 18113343015489329781
12251169 10 8934994871938150161
124424 183 13767923541964332095
12616999 72 10231755630605875472
12932764 1 18336553728793629865
13675066 3 10953456340677061021
14123238 8 10519981565223072714
14252887 29 9655579617190381412
14897335 6 18186802482505067659
17802600 8 18412542098386665136
17834074 16 9799688216428137709
18186145 218 18410017606524418461
190213 19 16845858987737382564
19107657 47 16950279607159177076
19422 9 10375860896853317227
20279233 1 15985098596298323535
20339313 130 10592041371106225034
20606313 2 18060138777841026016
20645464 45 14707214309934947905
20645477 56 18336267834760146125
20645477 70 17917437466870500886
20871999 31 17703500086980949287
21119208 17 18412546500437577604
22485316 2 11023830548005743636
23402539 116 17989481909971366404
23402655 69 18202005421492987708
23557571 272 18341336613096694261
23559900 14 18130224852903803918
265663 24 18411981360420308302
3248919 1 17095251319140681347
351380 180 18412260644958546584
3545911 37 18186524284989044527
58051976 378 17917993849750062295
6333272 397 18189899897207948944
7364860 26 18266177232295539754

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
9.1
1.28
0.88
0.83
0.24
0.03
1.05
1.02
-0.27
-0.19
-0.36
0.01
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
502.555

>  <PUBCHEM_SHAPE_VOLUME>
148.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
