70680605
  -OEChem-05052418163D

 20 19  0     1  0  0  0  0  0999 V2000
    1.2288   -0.4725   -1.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -0.3764   -1.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490    0.7851    0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -1.3832    0.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920    0.1189    0.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    0.4269    0.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9661   -0.5346    0.0075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5890   -0.1631    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    1.8073   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -0.2083    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    0.5809    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.5697    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    1.7606   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    2.5236    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    2.2172   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -0.2990    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.1662   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -0.7420   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    0.4051    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -1.7372    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  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 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680605

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
3
9
6
5
8
2
7
4
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.45
16 0.06
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.57
7 0.34
8 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0436801D00000001

> <PUBCHEM_MMFF94_ENERGY>
3.6348

> <PUBCHEM_FEATURE_SELFOVERLAP>
51

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338790217038362176
14128692 85 17168432674191894410
21040471 1 18119259367457440145
23235687 12 17022913357979893159
24536 1 18341336690252669795
29004967 10 18413113869986264506
369184 2 18114175311442159440
5084963 1 15051441769195559090

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
3.6
1.25
1.05
1.53
0.41
-0.33
-0.31
0.58
-0.39
0.1
-0.07
-0.15
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.826

> <PUBCHEM_SHAPE_VOLUME>
106.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$