60156032
  -OEChem-05052420543D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.9646    1.5572    0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -2.6888    1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    2.6516    1.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    1.1992   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    0.2796    0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -0.6120    0.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0034    0.7297    0.9389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5745   -0.6832   -0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4772   -1.7899    1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3776    1.4261    0.9864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8995    0.7701   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -2.6258    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788   -1.5545   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    1.7386   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -1.7807   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    1.2358   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    2.7714   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -0.9955    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -1.8106   -1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    0.1817   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   -0.4897   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.6339    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -1.0012    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -1.4000    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    0.8160    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -3.1574   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -3.4159    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -1.1896   -2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527   -1.5527   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -2.5902   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -3.3701    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    3.0478    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.6171   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    2.3665   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    3.0861   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843    3.6726   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -1.0697    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -1.3971   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438   -1.2554   -2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -2.8447   -2.2095 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  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60156032

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
3
5
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.42
11 0.66
12 0.14
14 -0.28
15 -0.28
16 -0.14
17 0.14
18 -0.14
19 0.14
2 -0.68
20 0.54
3 -0.68
31 0.4
32 0.4
33 0.15
37 0.15
4 -0.57
5 -0.57
7 0.28
8 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
5 1 6 7 8 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
26

> <PUBCHEM_CONFORMER_ID>
0395E88000000001

> <PUBCHEM_MMFF94_ENERGY>
68.0628

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340756105079505347
10863032 1 18272646814352347606
10967382 1 18335421205762354162
11132069 177 18342448219431081194
12654903 92 17968652838614188732
13140716 1 18194976363625504624
13544592 271 18413389856179705562
14251711 518 17833834863328156203
14251745 187 18410844469349257264
16945 1 18117282660277854288
17492 54 18262230131358659638
18186145 218 18263653857325178639
19765921 60 18187641341468859547
20511035 2 18051405464160091426
20691752 17 17972894565484700097
20905425 154 18268983198542750598
22802520 49 18121218950739372233
2334 1 18410863143941036834
23402539 116 18339913858103980950
23419403 2 17477155550715133144
23559900 14 18343017814189857856
238 59 17909539894002008303
25 1 18334288730598275919
2748010 2 18266762258359633530
3323516 105 17980470489012323447
34934 24 18129934590291961517
353137 74 18194119620729082993
5262128 65 17843700871405918238
81228 2 17980211789787597842

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
5.03
3.24
1.41
0.02
0.04
0.1
0.15
1.39
-0.02
-0.15
0.16
-0.09
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.913

> <PUBCHEM_SHAPE_VOLUME>
217.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$