106745
 OpenBabel05082101313D

 36 38  0  0  1  0  0  0  0  0999 V2000
   -0.9547   -0.6098   -0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -2.0268    0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -0.8093    1.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4757   -0.9258   -1.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3035    0.6404    0.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8459    0.5690   -0.9631 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5292   -1.5903   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -1.3531   -0.3939 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5856   -1.1824    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    1.7706    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    1.6114   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    2.2569    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037   -0.9206   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    0.3043    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    1.0592    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    1.2064   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.0427    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841   -1.2399   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    0.8659    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    0.8281   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -1.3736   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -2.6736   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -2.4129   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -2.1448    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -0.4535    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898    2.5806    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    1.4508    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    1.8329   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    3.0645    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304   -0.0536    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    1.9432    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    1.3832    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    0.4186    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    1.9305   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    0.6326   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    1.7854   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  1  0  0  0
  6 11  1  0  0  0  0
  6 20  1  6  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  6  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106745

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
12 -0.29
13 0.66
14 0.06
2 -0.57
28 0.15
29 0.15
6 0.14
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 14 15 16 hydrophobe
5 5 6 10 11 12 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0001A0F900000011

>  <PUBCHEM_MMFF94_ENERGY>
56.6162

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.455

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17762060938842194380
10863032 1 18341615936257456928
11067466 332 17977394059313226737
11086676 242 18120385258663676104
12382932 28 18409718569510993032
12423570 1 8063480281953695422
12654215 9 18263634074415799517
12696612 119 18335139855445235645
12716301 132 17688569590558577152
12725867 57 18130225952462553790
13132413 78 18334570244403843564
13693222 7 18411985801358437561
14386348 128 18335999643663549333
14713325 29 16597073802297696508
15775835 57 18335145327386713877
16945 1 18265617567944081454
18219364 16 18335705979854294393
18522853 303 16702016474540618977
18981168 100 18059589026158113979
19973954 147 18340772645082776459
20559304 39 18341055210865155235
21130352 189 18339919294941415646
21524375 3 17833834150506107332
21947302 44 18271809059374362475
230 275 18198059381365887660
23419403 2 15391657076462134759
23557571 272 17059488685688048607
2748010 2 18411135857115671086
305870 269 18196925780899077624
430814 3 16594499875304201244
5084963 1 18190181367694331575
549884 4 18337121115295358525
63268167 104 18410576175606059625
74978 22 18411420600857905903
7832392 63 18272095972033000961

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
4.4
2.25
1.32
3.01
0.38
-0.06
-0.17
-0.25
-0.24
-0.14
-0.02
0.26
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
682.525

>  <PUBCHEM_SHAPE_VOLUME>
181.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
