5283339
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    4.1116   -0.0741   -0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -0.6410   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.8372   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -1.1515    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    1.6968    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -1.0366   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -0.3431    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -0.2427    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    0.4524    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489    0.5026    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -1.2244   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -0.7860   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    1.1592   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    1.0012   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -0.6514    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -2.2136    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    1.5599    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757    1.4872    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818    2.7551    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -1.5651   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    0.1758    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -0.7657   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    0.9879    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    1.0925    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283339

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.5
20 0.15
21 0.15
22 0.15
23 0.15
24 0.06
4 0.14
6 -0.29
7 -0.15
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
4 2 3 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509E0B00000013

>  <PUBCHEM_MMFF94_ENERGY>
5.7982

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.253

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 17967254195425177684
11987891 27 13686301262201439932
12932764 1 18059567031303907114
14123260 362 18113344097815846077
14325111 11 18408036303777571578
15775835 57 18041555845799084505
177051 138 10592046868880349240
17834072 32 18115020797467422253
18186145 218 17775287183503931642
190213 19 17313099774218433378
1986462 14 18411982476742546655
20281407 28 8646774416955131274
20645477 70 17275116024535932886
20653085 51 18410578409057560553
20711983 171 18409162186499088341
20828058 34 18410006607392910705
20828058 44 9007064560646175076
22485316 2 10375877363647160318
22959321 60 13118002231850253566
23402539 116 18338225068510487399
23557571 272 18272094932898952359
3248919 1 17603857927423301258
42627469 27 17676769799003789210
9882013 296 11603118179248468972

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
7.74
1.33
0.9
5.21
0.28
-0.06
1.99
-1.51
-1.43
0.15
0.05
0.05
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
369.628

>  <PUBCHEM_SHAPE_VOLUME>
125

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
