643731
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.0495   -0.1955   -0.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    0.8768    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    1.9869    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -0.1022   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -1.6082    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -1.2093   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    1.4503    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -2.9103    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    1.1129   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    0.5987    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    0.3691    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    1.3268   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    2.5779   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    2.6804    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    0.1208   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.8841    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -1.7755    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -1.8467   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    1.3649    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -3.7235    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693   -2.8045   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -3.2064    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    1.1584   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    0.9121    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 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 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643731

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.5
15 0.15
18 0.15
19 0.15
2 0.14
23 0.15
24 0.06
3 0.14
4 -0.29
5 0.14
6 -0.29
7 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
4 2 3 4 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009D29300000038

>  <PUBCHEM_MMFF94_ENERGY>
13.2897

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 18126564514243768687
15757776 16 18341036463522663165
18185500 45 17545047000294582754
20645477 70 18272079479954508453
21130352 189 16464733412580924706
23211744 25 18196396752550075812
23552423 10 18265902345619163653
241688 4 17983026552566375688
2748010 2 17766005278177971956
54338 74 16606026596547291361
66348 1 18409736144622663243

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.19
2.77
0.9
2.21
1.78
-0.04
-0.68
-0.67
-0.48
0.76
-0.15
0.11
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
370.509

>  <PUBCHEM_SHAPE_VOLUME>
124.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
