1712058
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -1.3135    1.9037   -1.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050    0.7127    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469   -0.8154    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    1.3894    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -1.4907   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    0.9985    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -3.0037   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    0.3947    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    0.0687    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    1.3444   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -1.1707   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    1.0036    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -1.4806   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    0.6937    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -0.5483   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    0.9956   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437    1.1043    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -1.0970    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -1.1824   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    2.4779    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    1.1545    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -1.2105   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -1.2684    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -3.4011   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -3.4689   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -3.3039    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    0.1214    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    1.0779   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -1.9129   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946    1.9751    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -2.4482   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    1.4195    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458   -0.7897   -0.8126 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 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1712058

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
14
12
26
7
6
31
8
21
28
19
15
30
24
11
5
10
32
29
13
25
4
20
16
27
9
18
17
22
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.5
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
27 0.15
28 0.06
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.14
6 -0.12
8 -0.18
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe
6 9 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
001A1FBA0000000E

>  <PUBCHEM_MMFF94_ENERGY>
37.9177

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18272374208383324662
11132069 177 18410005576489918640
11759241 127 18041563649907733644
12173636 292 18197777691789070441
12500047 106 18341328907814445921
12670546 177 18339101332185737150
12932764 1 18041841693020704856
14251745 187 18341045332408979722
14863182 85 16825862479275219227
16945 1 18342460391057311281
17357779 13 18125419050903779255
17834074 16 18343305859685646946
20871999 31 18114173151606496071
21501502 16 18412546505144209466
221490 88 18271815674215115018
22213442 358 18338236088757992401
23402539 116 17458060465535486616
23557571 272 18187642475308739340
23559900 14 18201715180530269776
2871803 45 18339635737106559151
449060 23 18264202676788840347
58051976 378 18272087240570307368
8809292 202 18341898506097893994
9709674 26 18130794451150250926

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.71
2.33
1.07
2.58
1.43
0.28
1.37
0
-1.66
0.37
-0.22
-0.53
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
610.687

>  <PUBCHEM_SHAPE_VOLUME>
176.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
