12329
  -OEChem-10271505323D

 26 25  0     0  0  0  0  0  0999 V2000
    4.1920    0.7598    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -0.7406    0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -1.3779   -0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    1.3686   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -0.3895   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    0.3604   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    0.5595   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -0.5861   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -0.1627   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    0.1487   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141    0.2234    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229   -0.1636    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -1.0333   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -1.0542    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    0.9952   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    1.0342    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    1.1771   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.2147    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -1.2138   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -1.2308    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    1.0592    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610   -0.3638   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -0.3880    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2499   -0.9768    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7327    0.4150   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100    0.4658    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12329

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.28
12 0.28
2 -0.43
3 -0.57
4 -0.57
7 0.06
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000302900000001

> <PUBCHEM_MMFF94_ENERGY>
10.8244

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18131351912367024100
114248 4 18410855473013063753
14123238 8 18410856568229724188
1420 363 18259991478276447234
14251718 22 18409166636058839667
15501527 16 18341052913770087817
17834072 33 18335422417059273852
17834076 25 14908183053285361676
18522853 276 18413672413635835225
190213 19 17748829613603151551
20279233 1 17967822647548359314
20645477 70 18271247110681734070
20719005 15 18410575093258288260
20767249 13 15646770097918376207
22485316 2 18409445886327107887
23402539 116 18411412934662990799
42 15 18408324380213831719
42788 4 18411700993339262665
449060 50 18341611538232083908
522135 26 11527952253338966780

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
12.56
1
0.6
0.03
0
0
-0.12
1.08
-0.03
-0.01
0
0
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.608

> <PUBCHEM_SHAPE_VOLUME>
140.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
