22476645
 OpenBabel05082101323D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -2.3684   -1.7860   -0.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    0.9387   -0.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5676   -0.8183   -0.0592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4530   -0.3635   -1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    2.0425   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    0.3496    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    1.5865    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    0.7437    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4070    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -1.5245    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -0.1971   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.5646    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    1.2969   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -0.1734   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -1.1938   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    2.3740   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    2.9198    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    0.0368    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994    0.6168   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    1.3878    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    2.3978    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    1.6772    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.5851    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.3589    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -2.3358    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -0.8556    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -1.9959    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -2.5253   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -0.2291   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.7657   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102   -0.9845   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186   -1.4048    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    0.3383    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -0.7588    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  6  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22476645

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
28 0.4
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0156F76500000009

>  <PUBCHEM_MMFF94_ENERGY>
25.4051

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18268997483720171381
12423570 1 8167268518595782605
12897270 3 10953749901707709808
12932764 1 17968101889305690764
13024252 1 17530682074325329889
15076042 46 18263935349281421832
15310529 11 15285359526462278764
15775835 57 18265900146463779776
16945 1 18271244924105127413
18511873 20 18334855022199777349
20645464 45 17702934843193160056
20645476 183 17532114750687118271
20653085 51 15194723381302377512
20711983 138 18261672666031073818
20715346 28 17203609281143203716
20871998 184 18343311357254153575
232386 152 18261390019066231410
23402539 116 17988066825964538125
23419403 2 17408752960861316349
23552423 10 18044383948223953661
2748010 2 18268425913762144301
369184 2 18411973650600480120
54338 74 18335982047119058605
81228 2 18410856542581584129

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.49
1.81
1.22
3.38
0.17
0
-0.93
0.38
-1.28
0.14
0.45
-0.23
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.794

>  <PUBCHEM_SHAPE_VOLUME>
147.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
