5364778
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.1688   -0.1698    0.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.9322   -0.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    0.6690   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    0.9331    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -0.8173   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.4070    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -0.5112    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    0.5378   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -0.9822    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    1.8659   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    1.0609    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    1.2018   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    0.4888    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    2.0135    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -1.2265   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.9851   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -1.3847    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.7817   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -0.9254    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -0.0503   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063    0.7035    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    2.5410   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    2.3440    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    1.7418   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  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  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 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
M  END
>  <PUBCHEM_COMPOUND_CID>
5364778

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
69
42
62
40
3
55
71
8
26
70
53
57
21
43
38
56
2
79
75
68
6
32
34
46
5
41
52
67
29
13
37
49
17
30
16
35
9
22
15
47
81
80
36
12
14
18
4
7
48
64
58
28
59
39
74
20
25
61
63
24
11
23
66
45
33
76
19
72
60
50
51
73
65
10
44
78
54
27
31

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
18 0.15
19 0.15
2 -0.57
4 0.14
6 -0.29
7 -0.14
8 0.28
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 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>
0051DC2A00000045

>  <PUBCHEM_MMFF94_ENERGY>
21.3521

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18409454678399203214
12716758 59 18341889714309914466
12932764 1 18341335595162649114
14325111 11 18408040706229793712
14390081 3 18333725823315082761
15775835 57 18187644648488227549
20201158 50 18060145306191062630
20645477 56 18411978100287144040
20653085 51 18334020488078408713
20828058 34 18186514384841747837
23552423 10 18266459982898214114
3248919 1 17168136897169117714
93112 12 18412266159754349692

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.58
1.64
0.87
2.7
0.05
-0.04
-1.1
1.21
-0.84
0.32
0.09
0.01
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.867

>  <PUBCHEM_SHAPE_VOLUME>
122.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
