196
  -OEChem-05112401023D

 20 19  0     0  0  0  0  0  0999 V2000
    4.1961   -0.8576    0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    0.7958    0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866    1.2615   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089   -1.2748   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    0.3719   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -0.3294   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -0.6184   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559    0.6535   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.0542    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.0567    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    0.9981    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    1.0494   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.9245   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -1.0371    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -1.2338   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -1.2728    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    1.2590    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    1.3156   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773   -0.4280    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973    0.3190    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
196

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
19 0.5
2 -0.65
20 0.5
3 -0.57
4 -0.57
7 0.06
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000000C400000001

> <PUBCHEM_MMFF94_ENERGY>
4.6594

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.639

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18334576836851471781
12932764 1 17385711496035629324
14325111 11 18410856576819665262
18186145 218 17967246503244147974
190213 19 17489591155726008530
20645477 70 18271526390407897630
20719005 15 18410575085027127747
22485316 2 18408881836761728082
23402539 116 18340759382028418918

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
8.43
1.07
0.58
0.04
0.01
0
0.02
-0.22
0.03
0
0
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.73

> <PUBCHEM_SHAPE_VOLUME>
113.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$