71586903
 OpenBabel05082101323D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.6216   -1.0749   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -1.1401    0.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    0.6938    0.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    0.4673   -0.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -0.4429    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -1.1673   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -1.0518   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    1.0594   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    2.0068    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -0.4006    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.4789   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384    1.5292   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.5849    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -1.3492   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -2.1413    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -0.8868   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -2.1400   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    1.8126    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    1.9142    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    3.0520    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    0.8999   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    2.5987   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338   -0.5800    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911   -0.7728    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71586903

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
56
69
49
43
16
70
3
73
42
79
17
9
63
6
12
20
25
33
18
72
7
62
59
51
41
5
4
38
39
29
19
24
45
30
68
71
64
21
10
28
46
76
65
55
37
53
22
34
52
13
35
54
48
27
67
77
23
60
75
8
40
11
2
26
50
74
32
31
36
14
47
44
58
61
15
57
66

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.66
11 0.66
12 -0.3
2 -0.65
21 0.15
22 0.15
23 0.5
24 0.5
3 -0.57
4 -0.57
5 0.14
6 0.06
7 0.06
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0444545700000038

>  <PUBCHEM_MMFF94_ENERGY>
29.3858

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.638

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18201726166777057223
10857977 72 18272927202586151394
11132069 177 18342174423381161626
12423570 1 17898591777488181461
12932764 1 17968385524455467038
14128692 85 18339933708988934605
14993402 34 18272374204140695791
161256 15 18337100280309103677
16945 1 18202566193797652647
20201158 50 18410857650635608686
20653085 51 12107800583328899615
21061003 4 18060128813310768216
21501502 16 18408606945996574293
23552423 10 17975697504276281085
2748010 2 18055078657446182447
369184 2 17749112140873216966
528862 383 18198335358974655992

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.73
1.76
0.92
0.04
0.69
0.03
-1.79
-0.32
0.01
-0.08
-0.17
0.21
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.602

>  <PUBCHEM_SHAPE_VOLUME>
134

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
