643779
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.5702   -1.3049    0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -0.1544   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    0.4020    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    0.7664   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004   -0.5354   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -0.3192    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    2.2383   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    0.3807    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -1.3869   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    0.9362    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -1.0228    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -0.3291   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -1.1280    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    0.5920    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    1.3477   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -1.5050   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    2.8587   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    2.5292    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    2.4931   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -1.0145   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8678   -1.6798    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -2.2889   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    1.3928   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    1.6814    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    0.7097    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    1.1229    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -1.8061   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643779

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 0.5
16 0.15
2 0.14
26 0.15
27 0.06
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 6 9 10 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0009D2C300000010

>  <PUBCHEM_MMFF94_ENERGY>
14.7468

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.309

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410576184349001032
12032990 46 18409166580614661502
12162725 195 18342745156343012725
124424 183 18408882915220603549
12916754 54 18335419123425850223
12932764 1 17023452140489748561
13675066 3 17561081397363678230
13690532 89 18410291419316636679
14251717 144 18334855021841535938
14252887 29 18273218565200413798
14325111 11 18340490066441837053
15442244 35 18411421713027907049
15477762 27 18335983163926535244
17041 49 18342747303426039585
177051 138 18341894112324880727
17834072 33 18411421756399274524
18186145 218 17313381262169749281
18511873 20 18413109463328693707
19422 9 18410578426553823629
20281475 54 18334016111553920996
20645477 70 18261670462618087110
20671657 1 18192720157302318356
20871998 22 18198910219304782550
21293036 1 12396305850298668406
21501925 9 18342734147861616260
22485316 2 18408882932215654930
22959321 4 18339081609300274231
23402539 116 18060693975821381829
23532345 12 18272934920795467001
42 15 18342176661106686459
4990 188 12324241633663795992
573450 72 18273493464381500579

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.95
1.67
0.69
1.57
0.54
-0.01
-3.79
-1.01
-0.66
0.03
0.13
0.03
-0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
410.179

>  <PUBCHEM_SHAPE_VOLUME>
138.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
