5370364
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -1.9210   -0.9368   -0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    0.7382    0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    0.2685   -0.6859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9709   -0.6627    0.5003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7054    1.3434   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    0.1971    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -1.0928    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -0.9430    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -0.5126    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    0.1783   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    1.4226    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    0.3866   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -1.2198    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    1.5808   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    2.2679    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555    0.0417    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086    1.1131    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -0.6518   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   -1.9385   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -1.2339    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -1.8269   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    0.2952    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008   -0.1736   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    0.4295   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094    2.1415   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    1.9270    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    1.1863    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4  7  1  0  0  0  0
  4 13  1  1  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  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
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5370364

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
19 0.15
2 -0.56
22 0.15
3 0.28
4 0.7
5 0.28
7 -0.29
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0051F1FC00000021

>  <PUBCHEM_MMFF94_ENERGY>
12.0641

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18409165476860716402
12251169 10 11530487748469296550
12897270 3 18201997720511007370
12932764 1 17632281350867738331
14325111 11 18335701611450587050
14390081 3 18333449837617578722
15775835 57 18408887343289570844
170605 34 18186520982111922674
177051 138 8935003676684397364
17802600 8 18335414643622278444
18186145 218 18335138661597386166
20281407 28 10807930479277746414
20645464 45 14056719024027061602
20653085 51 18266465295398089515
20871999 31 17559945683662403615
21028194 46 18187086113797888942
21119208 17 17917715690809675412
21293036 1 18272931635039834546
22485316 2 11023817366830136030
22959321 54 18409731759582548728
23552423 10 18052535474219365107
23557571 272 18126299755343324566
25610 137 18409169904914086905
369184 2 16153708683027313067
42 15 8502377736791338876

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.07
1.35
0.82
2.03
0.23
-0.02
1.88
-0.73
0.53
0.03
-0.02
0.02
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
414.081

>  <PUBCHEM_SHAPE_VOLUME>
132

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
