91147
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
    0.2704   -0.4040   -0.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    0.9502   -0.4359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5243   -1.4304   -0.2084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9447    1.4198    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -1.1663   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948    0.2463   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    1.2068   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    1.1818    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -1.6610    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -0.3058    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    0.5159    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -0.5533   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907    1.5432   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -2.3554   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    0.9277    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    2.4933    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099   -1.8791    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -1.3277   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    2.2308    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    1.7415   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558    1.5718    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -1.9689    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -0.7893    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -2.4756    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -0.7565   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -0.8630    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596    0.2311   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235    1.5741    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.0605    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.1946    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -0.0404   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -1.6239   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  6  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  6  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91147

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
11 0.14
19 0.15
2 0.42
3 0.28
5 0.14
6 -0.28
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
6 1 2 3 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>
0001640B00000021

>  <PUBCHEM_MMFF94_ENERGY>
27.4895

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18343300366628184320
10219947 1 18040436590201413141
11132069 177 18341322349256706720
12032990 46 18337956791625099831
12491281 212 18059870466601051833
12932764 1 17095789010270323500
13024252 1 17894631461016318607
13380535 21 18192439794922525588
14115302 16 18114475508798595910
14325111 11 18341328984976170557
14648413 74 18195807603270151952
14713566 1 18131910468627014995
14993402 34 17458345255641361694
15279308 132 18334858324681475026
15775835 57 18335138669923433705
16945 1 18340193120597189853
17834069 15 18412263960404020389
18186145 218 18334286587140622020
18511873 20 18413671309491428640
20201158 50 18272091578460883302
20511035 2 18125725831452919924
20645476 183 17603878831113520238
20653085 51 18271248317108010547
207724 885 18040718107732099492
21501502 16 18198059377165931044
23235685 24 17967811656594965377
23402539 116 17417805124402829989
23463225 33 18410572864502590628
23552423 10 18189893308685763012
23559900 14 18413106165832988464
2748010 2 18194113238407590013
369184 2 17346034596734644353
5084963 1 18410006667380105957
528862 383 17677602073382049683
528886 8 18060132124493228375
53655031 270 18339079285432946889
53812653 166 18410856529875711929
68250623 7 18127968822262196863
69090 78 18130781278632824943

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.55
1.7
0.88
2.02
0.21
-0.14
-0.2
0.35
-0.06
-0.28
0.03
0.19
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
467.956

>  <PUBCHEM_SHAPE_VOLUME>
146.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
