6437407
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.1551   -1.1556    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    1.0060   -0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -0.3615   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214    0.0034    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    0.8314   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985    0.7635   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -0.5087    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -0.2603    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -1.7843   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569    1.4661    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -1.1571    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -0.7624   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    0.4141    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    1.8003   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    1.6835   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -1.2294   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634   -0.9490    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -1.1995    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    0.1569   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    0.4360    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.3834   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -1.0722   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -2.4726   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    0.6654    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073    2.2660   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486    1.8712    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  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 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437407

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.28
14 0.15
15 0.15
2 -0.56
3 0.14
4 0.56
5 -0.29
6 -0.29
7 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00623A1F0000000A

>  <PUBCHEM_MMFF94_ENERGY>
19.3914

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.259

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17560797689378617432
124424 183 17918272022208151888
12500047 106 18272081669749629290
12932764 1 18200323245937944696
13380535 76 18341050714292911271
14325111 11 18410013260418493476
14577589 140 18411702071365641038
14965852 173 18409166636269888168
18186145 218 15502382240324220084
18511873 20 18261958453244782584
20279233 1 17846503608318088382
20645477 56 18341052934469405729
20828058 44 18411696570145414162
22485316 2 18410008815507169834
23402539 116 18201711817829534517
23552423 10 18114464568941847260
3248919 1 17458908257524871280
366044 4 18339360756626431953
58051976 100 18408887351536757126
6333449 129 18413106152320397637

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.91
1.53
0.72
5.94
0.26
0
0.22
-0.23
-1.66
0.16
-0.16
0.08
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
350.747

>  <PUBCHEM_SHAPE_VOLUME>
124.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
