11520
 OpenBabel05082101303D

 24 23  0  0  1  0  0  0  0  0999 V2000
    2.1114    1.1079   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    0.7129   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    0.7195    0.2565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1737    0.2883    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -0.6510    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    0.2632    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -1.7592   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -0.6816   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    1.7200   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    0.0741   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    1.4583    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    0.9822    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -0.7095    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.9367    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -0.5699    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -0.0635    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259    1.2707    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -1.9877   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -1.5012   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -2.6773    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -0.8344   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -0.2758   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111   -1.6609   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    1.9922   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11520

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
24 0.4
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00002D000000001C

>  <PUBCHEM_MMFF94_ENERGY>
3.7804

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15051723227303571713
12897270 3 18336547230423870877
12932741 1 17023192621275014017
12932764 1 18060422426023468833
14128692 85 18200320896691151574
14390081 3 14996272639706545613
15310529 11 18408605877061030733
18342897 55 18190465054632226852
230 275 8357960157169205414
23235687 12 18260821584033326183
23552333 60 18343019986445946203
23552423 10 18337673014451025003
23552449 11 18114455682638661904
29004967 10 18187086156547115041
3248919 1 18260543433524937049

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
4
1.39
0.97
2.12
0.47
0
0.7
-0.44
-0.77
-0.22
0.02
-0.04
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
279.078

>  <PUBCHEM_SHAPE_VOLUME>
104.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
