109257
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
    1.8173    0.2171   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -0.7546    1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -0.6260    0.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1161   -0.0065    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.6353   -0.4144 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3587   -0.4000    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -2.0018   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    0.2024   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    2.0411    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535    0.8370   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    0.2203    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    0.9166    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   -1.2810    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -0.6345    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    0.9601    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.6407   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -1.2967    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -0.0402    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -2.5077   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -2.6489    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -1.9486   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -0.7272   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    0.8711   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    2.3987    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    2.7335   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    2.0843    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    1.9243   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277    0.6148    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377    2.0050    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845    0.6673   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -1.5880   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -1.7981   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -1.6494    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109257

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 -0.29
11 -0.28
12 0.14
13 0.14
2 -0.56
27 0.15
3 0.56
5 0.28
6 0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001AAC900000019

>  <PUBCHEM_MMFF94_ENERGY>
25.7258

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 17846785091663512367
11132069 177 18260544550137293101
12251169 10 18260823774224105979
124424 183 9223237342744206031
12932764 1 17749387027454543703
14325111 11 18408602578140986573
14415576 193 18412830178764445421
14445660 50 18341620300281872337
15375358 24 18334575725019405575
15775835 57 18335984267754398268
170605 34 18408042922496059550
177051 138 11674876697475899281
17834072 33 18343297098648520093
18186145 218 18410572889956091301
190213 19 17203894063134014369
19050596 39 18334573542743353281
1986462 14 8286203847098173675
20233049 118 16558748975285009048
20279233 1 18342177735418261671
20645477 70 17203049552410162215
21730867 7 18340488876356204982
22485316 2 17967248698521042971
22854114 111 18335416889515653808
23402539 116 17968087625407791431
23557571 272 17095802118937532573
276578 36 17917427601256651566
3060560 45 18343308050356124462
3248919 1 18342731871919294151
449060 50 18413395319863123169
449060 62 18187088381530234324
522135 26 10952048953051127969
5374978 207 18187364299172711233
57812782 119 15140957361725424239
58051976 378 18343863290658743159
633830 44 18202848763911974429
7364860 26 18340488842218259550

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.96
1.64
0.9
6.69
0.09
0.02
-2.08
1.19
-0.63
-0.09
-0.3
0.07
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
498.712

>  <PUBCHEM_SHAPE_VOLUME>
156.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
