109187
 OpenBabel05082101313D

 40 39  0  0  1  0  0  0  0  0999 V2000
    3.9933   -1.0809    0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    1.0726   -0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    0.1267    0.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8577   -0.7087   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    0.0077    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748   -0.9052   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -0.7538    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -0.3045   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.4042   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   -0.1295    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883    0.8553   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638    0.1222    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -1.4203   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    1.7142    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642    0.4130    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -1.6437    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -0.9895   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    0.9104   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    0.3134    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -1.8300    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021   -1.2025   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -1.7119    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -0.9909   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992   -1.0995   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564    1.9365   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    2.1250   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    1.1902   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.0949    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455    1.7207   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270    1.1796   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569    0.5547   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107    0.3881    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030   -0.6919    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553    0.9957    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -0.5649   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -2.2070   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -1.8410   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994    2.6534   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837    1.0986    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    1.9421    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109187

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.56
13 0.28
14 0.28
2 -0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
3 3 4 7 hydrophobe
3 5 6 8 hydrophobe
3 8 11 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0001AA8300000023

>  <PUBCHEM_MMFF94_ENERGY>
31.2286

>  <PUBCHEM_FEATURE_SELFOVERLAP>
31.398

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18040436594870822763
10912923 1 17775566455294223099
13675066 3 18186239550110998733
13760787 5 18131351908093155793
14123238 8 18335983146910118323
14252887 29 18187083962029608968
17834072 33 18130500933374970343
17834072 8 18335417933435124879
17834076 25 17418096533416973323
17844677 252 18260269637928847453
18186145 218 18040428901961961918
18785283 64 17024884898314179981
20645477 56 18260260897327385317
20645477 70 18272371957989143318
212847 35 17632297873654165346
22485316 2 18334289890118236963
23402539 116 15554441865178275673
23402655 69 18202281432970370590
23557571 272 16298386803877091767
23559900 14 18131069363907075842
265663 24 15697994124533070567
300161 21 18272361014211532000
449060 50 18337389447698647100
449060 62 18339360868216440888
5104073 3 18411980303705568339
522135 26 18343865515736664862
5374978 207 18334569149155541312
542803 24 17847064389460679091
633830 44 18260259763598651839
7495541 125 14562818793127128485
90127 26 18186804669081102249

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
12.32
1.45
0.98
6.25
0.27
-0.08
0.67
-0.41
-1.74
0.21
0.71
0.04
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
503.625

>  <PUBCHEM_SHAPE_VOLUME>
177.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
