7800
 OpenBabel05082101303D

 44 43  0  0  0  0  0  0  0  0999 V2000
    3.3747    1.2868    0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -0.7172   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828   -2.1203   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -2.7110    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -0.5918   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -2.1183   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    0.0080    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -2.7314    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    1.5338    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -2.1614    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682    2.0386   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -0.6503    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    3.5524   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.0708   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    1.9848   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    3.4682   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396   -2.5492   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -2.4226   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -2.5365    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -3.7981   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -0.3119   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -0.1320   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -1.0425   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -2.2764   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243   -0.4297    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -0.2602    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519   -2.5445    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -3.8187    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715    1.9719    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    1.8836    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710   -2.6597    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   -2.4008   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077    1.5909    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    1.7241   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -0.1321   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.4127    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074    4.0323   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    3.9256    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6527    3.8541   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    1.7932   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    1.6338    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216    3.8305   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118    3.6736    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578    4.0335   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7800

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.06
14 0.66
15 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00001E7800000025

>  <PUBCHEM_MMFF94_ENERGY>
4.3995

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10937287 8 18410572864534440499
14123255 52 18410576137325828803
14251764 38 18338514274227656240
14251764 75 18270410378069905281
15142526 21 18187366493848168051
15322535 138 18267287893305443280
15322687 12 18270391686218966521
155225 5 18050569835413893144
17834072 32 18339361864400881745
20398071 114 18269267027130540769
20621476 13 18122342381024649869
21388113 180 18118396251136371269
21734292 116 18411699906739488793
21864079 5 18410009939997551067
23590187 32 18411136926931760223
245318 6 18188228510832878477
27216 239 18333737931413654227
312425 83 17917157190511257094
325973 47 17544187177976397021
5048184 11 18411699868174161617
59124914 9 18335422318660355778
633830 44 18411978074839249806
8199 26 18411136943832320939

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
11.79
4.88
0.79
2.28
2.56
0.01
13.49
-0.81
-1.16
-0.1
-0.36
-0.11
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
578.242

>  <PUBCHEM_SHAPE_VOLUME>
202.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
