529049
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -0.0001   -1.2352    0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    1.5908    0.1145 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    1.5908   -0.1121 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -0.0609   -0.5725 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2938   -0.0614    0.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6669   -0.5730   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -0.5733    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -0.6659    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    0.3267   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -0.6636   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.3250    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -0.0038   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -0.0053    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -1.5758   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -1.5769    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.3018    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -1.0784    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -1.3399    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    1.3070   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452   -0.1444   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    0.4775   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    0.3052   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544   -1.0772   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.3355   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136    1.3062    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457   -0.1459    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.4735    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  1  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529049

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
2 -0.23
3 -0.23
4 0.46
5 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0008129900000009

>  <PUBCHEM_MMFF94_ENERGY>
24.2075

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202562886667475566
10353120 184 18408893918531040612
11062470 55 18410847763552087597
11132069 177 18342453759506421706
124424 183 18040707065624232979
13581323 91 12679456486877374765
14115302 16 17313103038082374514
14252887 29 18273220810903696818
14993402 34 18130781282996305575
15310529 11 14548735097110401627
15375358 24 18411408514477056552
15775835 57 18410284813593683846
16945 1 18410863156709673159
17844478 74 18341339924167930024
18186145 218 18060429001333575198
20201158 50 18334289855805893499
20233049 118 17895181182497069588
20279233 1 18410853265400139875
20281407 28 18413392029216586958
20645476 183 17313396655153605738
20645477 70 17916863513210782758
20711983 171 16515689939514903783
20711985 344 18121784932555037156
21293036 1 18408881841098763596
22802520 49 17913500034332388070
23402539 116 18341033186647355894
2748010 2 18191866936410545405
3248919 1 18410863156709562721
5084963 1 17917709106429690059
581208 293 17775279469821685286
8030462 33 18261959531313059918
81228 2 18192436272754210168

>  <PUBCHEM_SHAPE_MULTIPOLES>
237.92
6.16
1.47
1.11
0
0.52
0
-0.63
0
0
0
0
-0.19
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
419.998

>  <PUBCHEM_SHAPE_VOLUME>
156.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
