33960
  -OEChem-09042103243D

 26 26  0     0  0  0  0  0  0999 V2000
    1.3709    0.8191   -0.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    1.9927    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.1514    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   -0.0215   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -0.3740   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    0.2291    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -0.4339   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731    0.4007    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -1.5587   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -1.4930    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    0.9195    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -0.3285    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -0.9828    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    0.7579    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -0.9361   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    0.8049   -1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    0.4246   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -1.3039   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -0.6084    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802    1.1301    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742    0.5771    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986   -0.4952   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305    1.2530   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -2.5229   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -2.4140    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   -0.2693    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33960

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
36
3
28
33
20
34
10
11
16
21
24
32
2
9
15
27
17
7
4
29
14
6
12
30
5
8
35
23
13
22
26
18
25
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
10 -0.15
11 0.71
12 -0.14
2 -0.57
24 0.15
25 0.15
26 0.15
5 0.14
7 -0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 hydrophobe
6 1 7 9 10 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
000084A800000001

> <PUBCHEM_MMFF94_ENERGY>
16.1176

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14907631030367273195
12251169 10 18410570669505575775
12346645 6 18343302548329217438
14252887 29 17458065945528608641
14445660 50 18413108390040680343
15775835 57 18202001079006679764
17834072 33 18343015623587536775
20279233 1 17603590716539226755
20645477 70 18337105670936288887
20871998 22 18053098424652931926
212847 35 17917991672233291657
23048698 100 18342742901337268675
23402539 116 14261337034202301474
42 15 17967817115825485219
449060 50 18186803616539788805
449060 62 18413390959806828916
5374978 207 18334295345085405673

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.19
1.42
0.81
12.91
0.22
0.03
1.96
-2.04
-1.93
-0.07
0.18
-0.06
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.846

> <PUBCHEM_SHAPE_VOLUME>
140

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$