3250790
 OpenBabel05082101313D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -1.1608    2.6282    1.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047   -2.4857   -0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -0.5108    0.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    0.8272   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -0.2722   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    1.0455   -1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581   -0.5157   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083    1.4265    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -1.6371    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785    1.5803    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.3603    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.6383   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -1.3218    1.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -0.6088   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -1.1542    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    1.7644   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    0.5567   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    0.0316    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -1.2005   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    0.1368   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    1.8387   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235    0.4063   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160   -0.7870   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    2.3701    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    0.6731    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060   -2.5862   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666   -1.7658    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    0.0736    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -0.4869    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    1.4308   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    1.0221   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681   -0.3192    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677   -2.0398    2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572   -1.4044    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -0.3763   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -1.3850   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385   -2.8650    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3250790

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.45
11 0.06
14 0.06
15 0.66
2 -0.65
3 -0.57
37 0.5
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 15 anion
3 4 6 8 hydrophobe
3 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00319A6600000030

>  <PUBCHEM_MMFF94_ENERGY>
9.0391

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.678

>  <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 18333727997033063732
11159736 12 18187081711830820538
12633257 1 16056587785996066054
14123255 352 9367341544156705110
14123255 52 8790884073213375828
14123260 362 8646763383110405288
14178342 30 17986121703689792092
1420 369 18411703171120063294
14251751 18 18261386771417139599
14251764 30 17605008073111542235
14848178 5 18262226738767375850
15163728 17 10809885355296965279
193927 3 18337121102563619494
20621476 91 17916565644576043754
20645477 70 16732990808501675566
20671657 53 18114185245802203452
21069387 34 17894639136471107804
21354914 55 10952053338033265748
22959321 94 18272934933711972166
23253445 4 16056878039505835848
23403322 49 18407477764876817615
23557571 272 17488757661783505204
3057174 1 12396562062362803681
3086196 2 18130507431618622264
351380 3 18410014334129007022
7062679 13 18263082291815645739
76465 3 18409447007255329140

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
11.97
2.21
1.33
4.59
0.04
-0.13
10.2
-1.22
-1.05
-0.57
0.67
-0.15
-1.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
540.551

>  <PUBCHEM_SHAPE_VOLUME>
181.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
