129830062
 OpenBabel05082101323D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -2.2283    1.2945    2.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -1.9591   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -2.0105    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -1.5009   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -1.3834   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.7286   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -0.0059   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -0.1632    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -2.3481    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    1.0465    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    1.0969   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.3518    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    1.1739   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317    1.4698    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    1.7561   -1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.9100    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -2.9649   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797   -1.2911   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -1.4922   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -2.2340    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.4309   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -2.1353   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -1.8278    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -0.0156   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.1961   -2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -0.1741    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -3.1490    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -2.7310    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -1.4855    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.2050    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    3.0029    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    2.8655    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    0.2876   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    1.3991   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441    1.9966   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    2.2720    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.5024   -2.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885    2.5627   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    0.1302    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    0.7307    3.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
129830062

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 -0.28
11 -0.14
12 0.14
13 0.14
14 -0.15
15 -0.3
16 -0.07
2 0.14
23 0.15
26 0.15
3 -0.28
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
40 0.45
5 0.14
6 -0.29
7 0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 15 hydrophobe
1 9 hydrophobe
3 10 12 13 hydrophobe
4 2 3 4 8 hydrophobe
5 5 6 7 11 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
07BD0CAE00000028

>  <PUBCHEM_MMFF94_ENERGY>
25.136

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.55

>  <PUBCHEM_SHAPE_FINGERPRINT>
128993 33 18336559226315131372
14251711 518 17618776960113580282
14251745 187 16610785892852737429
14386348 128 18336277777166194804
14817 1 17121758461385043833
15775835 57 18336254678742315364
15881359 60 17822293560391098593
16945 1 18123733516378186575
17357990 137 17629204801384941451
17834069 17 18264223417096007925
17859628 37 16257600166615517913
18219364 16 18189896413804589222
18981168 100 17749401381383200030
23419403 2 16183781756044301839
23557571 272 17840300352761724654
31174 14 17827654555971264427
353137 74 18266154258277765327
430814 3 16841635583560989131
526903 126 18126552642611576425
568465 68 17535198743564887562
6992083 37 17482536504333739174
81228 2 17901109934162364114

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.32
2.97
2.05
1.96
0.77
-0.76
-1.79
0.18
0.58
-0.36
-1.35
-0.66
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
616.445

>  <PUBCHEM_SHAPE_VOLUME>
198.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
