101362
 OpenBabel05082101313D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.1834   -0.8513   -1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    1.1751    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    1.0632   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    0.0399   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    0.0144   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    1.2098   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.2032   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774   -0.2169    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    1.1861    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -1.2268    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -0.0320    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -1.1585    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    1.2093    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510    2.1227   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076    1.1041   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    1.9091    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    2.1750   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -2.1404   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -0.4123    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    2.1162    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -2.1753    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717   -0.0504    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -2.0750    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -1.0861    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101362

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
25
8
13
23
32
3
22
20
14
29
6
33
30
10
16
5
34
17
4
12
24
2
18
27
9
31
19
26
11
21
7
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.3
17 0.15
18 0.15
19 0.15
2 0.06
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.14
4 0.42
5 0.09
6 -0.15
7 -0.15
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
6 5 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00018BF200000019

>  <PUBCHEM_MMFF94_ENERGY>
36.1329

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342738515812182049
11769659 78 18187638119979448394
12251169 10 18410007741216648144
124424 183 18409722937424102685
12696612 119 18410296938455146220
12932764 1 17894910711358193148
13380535 76 18343865498330124503
13581323 91 18333732420437369441
14144814 61 18410011035314119976
14325111 11 18410575101901191232
15219456 202 18060147491865088743
15375462 189 17822847577144945082
15669948 3 18200029676096042927
15775835 57 18334298655961722544
16945 1 17988928881234162597
17834069 15 18334852771204371556
17846911 113 18131632262226028561
19422 9 18260268551270193706
200 152 17917980703440510805
20201158 50 18202004317580644167
20361792 2 16081087090794970478
20528008 55 18411975884289370645
20645464 45 18202007607752407303
20871998 184 18130231587502312087
21501502 16 18410856589709861397
21501925 9 18411131459042760035
22445834 79 18187077321862768794
23402539 116 18271795822992116285
23463225 33 18408885135502307252
23552423 10 18117561944737068829
23559900 14 18128543673955299382
2748010 2 18055085263327260949
3248919 1 17988647371823899485
369184 2 18333730234520607297
42 15 18040437676711834771
57812782 119 18413103961412322969
69090 78 18272084994381487607
7364860 26 18127415553091753358

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.3
1.48
0.8
1.09
0.02
-0.02
-0.3
1.11
-0.16
0.09
0.27
-0.13
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
496.993

>  <PUBCHEM_SHAPE_VOLUME>
137.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
