5275520
 OpenBabel05082101313D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.2748    1.3815   -0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112   -0.8777   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    0.2718   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -0.9393   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -0.0893    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -0.5477   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    0.1625   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -1.4023    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    0.6191   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    0.5193   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    0.6582    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423    0.2438   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.8304    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    0.9630   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -1.5383   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -1.6043    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.8941   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -2.2449    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -1.5167    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -1.4816    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521    1.5715   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274    1.6061   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.0761    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    0.1559   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    0.5987    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    1.7057    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    0.0625    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304    1.1950    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  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  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5275520

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.14
11 0.14
12 0.71
17 0.15
2 -0.57
21 0.15
28 0.5
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 12 anion
3 7 10 11 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00507F800000001E

>  <PUBCHEM_MMFF94_ENERGY>
24.3938

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.514

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411139129933394134
11543360 7 16773502339685293757
11615757 297 16559033817500216314
12500047 106 18410011069980229138
13675066 3 14201113513910526902
14123238 8 17531248374147416422
17834072 33 11026096667509522986
17834076 25 18408606963387017868
18186145 218 18339645525331186949
190213 19 15267059254998185814
200 152 15841554063347152866
20279233 1 18341341049845253702
20645477 56 18341051831364261653
20645477 70 17703515376590133374
20671657 1 17387429040620443205
21119208 17 15697999635002445948
23048698 100 16370443350174776260
23402539 116 18187357736045542623
23402655 69 17704072863202481756
23557571 272 18271534164609335415
23559900 14 18409733920230680126
3060560 45 16702304547056419996
366044 4 18186803573780188779
42 15 12829490333155372292

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.48
1.15
0.91
0.73
0.12
-0.22
-2.49
0.57
-0.67
-0.1
0.66
0
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
446.099

>  <PUBCHEM_SHAPE_VOLUME>
145.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
