5283352
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
    4.2725    1.3934    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073    1.4919    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -2.0468    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    0.3420    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -0.8997    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744    2.2383   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -1.5871    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -0.9411   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -0.4953   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    0.0385    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029    0.4659    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    2.1730    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    1.1356    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -2.5652    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -2.7743   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    0.5784    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -1.1162   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    1.5872   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    2.6313   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    3.0829   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -1.8142    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132   -0.7539   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -0.6076   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    0.2278    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.0495   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283352

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.14
11 0.5
16 0.15
17 0.15
2 0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.06
3 0.28
4 -0.29
5 -0.29
7 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509E180000002B

>  <PUBCHEM_MMFF94_ENERGY>
13.7361

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 11167942420735988897
12006461 19 8213842783134317805
122479 349 18413952793253272188
13296909 8 18261673761326797111
14251710 61 8862935095835588468
15775835 57 18334861580240253225
17834069 15 18335138670261147678
17834072 32 18410014329491472988
18186145 218 18129676196385032014
18342897 96 18343858901276045615
19782 4 18340759360553971912
20281407 28 10881402045258483798
20645477 56 18341625818650391211
20767249 271 18411418393033764712
21524375 3 18337395920541637147
22959321 8 17489581255715712737
23402539 116 18269269243850669079
23500284 214 18341623589767865873
23590187 152 18335420136495293925
27216 239 18334581256557669865
305870 269 18188209788706262443
328317 168 18337944607035197885
43658 37 17974279929405179949
449060 23 10015573987446772679
528716 315 11527952256974544575
8050 44 18266462005838463933

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.09
2.25
0.91
5.27
0.18
-0.12
5.11
1.01
-1.77
-0.06
-0.03
0.12
0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
413.18

>  <PUBCHEM_SHAPE_VOLUME>
136.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
