94266
 OpenBabel01122615033D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -1.7365    0.1764    0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -1.0602   -1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -0.1176   -0.3840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2805    1.1612    0.4153 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2825    0.9682   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -0.2193   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -1.3630    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    1.8096    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.8226   -0.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8163   -2.0946   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -1.0848    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236    3.0921    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -0.7478    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -1.3426    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.2635    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    1.5382   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200    0.8438   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -1.2425   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    0.0490   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -2.0513    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916    1.2990   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -1.5022   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -3.0504   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -2.3001   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538   -0.4046    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596   -2.0228    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -0.6889    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    3.4860    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    3.7700    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426   -0.5597    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953   -1.8445    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001   -2.0808    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  1  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 21  1  6  0  0  0
 10 22  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
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94266

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
12 -0.3
13 0.66
14 0.06
15 0.1
16 0.1
17 0.1
2 -0.57
28 0.15
29 0.15
3 -0.19
4 -0.06
5 -0.2
6 0.09
7 0.09
8 -0.18
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 7 10 11 hydrophobe
6 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001703A00000001

>  <PUBCHEM_MMFF94_ENERGY>
34.9081

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18272384052474110897
11680611 10 18044095644586540736
12202030 40 17458897249571365947
13538477 17 18046636607305365580
15001771 113 18262245399925094456
15375462 189 18336835311128900155
16945 1 18196091264194954765
20511035 2 17555160364466628364
20539784 86 18120949557521528433
20645476 183 17328604825279388830
20645477 70 18336259163105299983
20653091 64 18187365381435527696
20871998 184 17984985890560327254
20871998 22 18341054034070548326
21524375 3 17119159361931780529
2255824 54 17979358886745212141
23380061 451 18263376926487112227
23419403 2 17324581961210077676
2748010 2 18341322310507276612
3071541 236 17759791555400893705
31174 14 18119820350785448875
568465 68 17827091893327159897
81228 2 18122616154845346113

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.51
2.57
1.21
2.21
1.54
-0.18
-3.55
-0.54
-0.23
-0.37
-0.1
-0.41
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
571.225

>  <PUBCHEM_SHAPE_VOLUME>
162.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$