40772
  -OEChem-04182422443D

 22 21  0     1  0  0  0  0  0999 V2000
   -1.6087    2.1310   -0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -2.3580   -0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -0.0706    1.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    1.6444    1.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -0.9214    0.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164   -0.5586   -0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942    0.3222   -1.7086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -0.5049    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -0.1011   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707    0.3812   -0.2491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4333    1.2951    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -1.1348   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861   -0.1245    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -0.4865    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -1.5498   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.0959   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    1.4231    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -0.6376   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    0.8670   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    3.0366   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -3.0402   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689   -0.4102    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40772

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
37
28
27
51
46
43
45
16
52
44
47
11
33
35
7
41
50
34
17
38
21
53
32
29
23
24
42
18
15
20
14
30
39
19
31
12
49
8
40
6
4
22
2
13
36
26
48
9
25
1
10
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.33
11 0.66
12 0.66
13 0.66
18 0.36
19 0.36
2 -0.65
20 0.5
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.57
7 -0.99
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 9 anion
3 1 4 11 anion
3 2 5 12 anion
3 3 6 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00009F4400000005

> <PUBCHEM_MMFF94_ENERGY>
15.3823

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.584

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17987800842349242955
124424 183 17559669539177703142
12716758 59 18200027335486410010
12932764 1 18041280976587576728
13024252 1 15864076455494096433
13296909 8 18261937597110375008
15775835 57 18189058607429934776
15852999 172 18125425428481275159
16945 1 18337099133578956127
20645464 45 17560807597551482751
20715346 28 17917699206904573744
20871998 184 18410859841232310735
21524375 3 17341537332453613353
23402539 116 18130494267643697445
23552423 10 17471862875496099999
23598294 1 18335701611297632680
2748010 2 18123760755229543855
5084963 1 17894911849487531742
8030462 33 17168147836413903572
81228 2 18342466954036260811

> <PUBCHEM_SHAPE_MULTIPOLES>
227.34
4.9
1.78
1.19
3.16
0.11
0.04
-1.2
0.76
-1.9
-0.2
0.5
0.27
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.366

> <PUBCHEM_SHAPE_VOLUME>
134.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$