44079
 OpenBabel05082101303D

 31 32  0  0  1  0  0  0  0  0999 V2000
    2.0570   -2.0017    0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.1405    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -0.2376   -0.7797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2128    0.2588    0.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0551   -1.0795   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    1.3725    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    0.9221   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -1.4031    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -0.1431   -0.7354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9145    1.1879   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.8654    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    2.2630   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -0.1332    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060    0.4646   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -0.4239    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -1.5077   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -1.9295   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    2.3060    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443    0.5863   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    1.8497   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945    1.1687    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774   -1.2233    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -2.1833    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -1.8050   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    0.0751   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    2.2136   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    2.2602    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    3.2480   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    0.4730   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.4328    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268   -0.8845    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  6  0  0  0
  4  6  1  0  0  0  0
  4 15  1  1  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44079

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
20
19
9
16
3
10
15
12
2
11
8
6
13
4
14
7
17
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.28
11 0.45
12 0.14
13 0.06
14 0.1
15 0.1
18 0.15
2 -0.19
3 -0.19
4 -0.06
5 0.09
6 -0.19
7 0.09
8 0.09
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0000AC2F00000014

>  <PUBCHEM_MMFF94_ENERGY>
63.8985

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18342177722296028601
10219947 1 17988923336278441718
11132069 177 17774991402244235426
11769659 78 18186516618240637547
12251169 10 18411987957511044019
124424 183 18335415725737499477
12500047 106 18040428876503303607
12932764 1 18263097620563753631
13571099 22 18339638936793416991
14993402 34 18202282485506370724
15219456 202 18334574693900343313
15375462 6 18262800812527630477
15775835 57 18056767756282816869
16945 1 18340217280004618125
17841504 4 18408887342951973691
20201158 50 18335138674266127187
20645477 70 18341895233912900951
20653091 64 18411709802275047400
21501502 16 18339646741234231973
21501925 9 18341326777447201115
21524375 3 17695634343430155276
22112679 90 17273969332043329805
23388829 49 18130780140302973996
23402539 116 18338506449198247805
23463225 33 18413953879658471453
23552423 10 18337954596706894541
23559900 14 18337104545897346498
2748010 2 18342740757985304445
3312278 4 18410015416091117155
369184 2 18337108964917332623
528862 383 18339641268934297868
7364860 26 18201441419409787260
81228 2 17838346176653564944

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.16
1.88
0.89
1.04
0.31
0.06
-0.56
-0.58
-0.8
-0.15
0.12
-0.1
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.84

>  <PUBCHEM_SHAPE_VOLUME>
153.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
