71627300
  -OEChem-05062420403D

 21 20  0     1  0  0  0  0  0999 V2000
   -3.1121    0.1308   -0.0247 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578   -0.5138   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -1.7158    0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.5203   -0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605    1.5521   -0.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    0.5487    1.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -0.7474   -0.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    1.1888    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.5262   -0.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5044    0.2618    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    0.2733   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.0680   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -0.8525   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    1.1935   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    0.5003    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    0.5286    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    1.1937   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -1.4535    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    2.1091   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212    0.8876    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534   -0.6426   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71627300

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
39
55
31
5
48
19
8
54
14
44
22
38
42
41
12
45
20
50
4
6
43
7
36
3
34
59
18
56
47
53
32
29
28
61
15
17
33
21
26
16
40
52
51
49
24
58
13
11
60
35
30
10
2
25
57
46
27
23
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.51
10 0.28
11 0.28
12 0.66
18 0.4
19 0.5
2 -0.55
20 0.5
21 0.06
3 -0.68
4 -0.43
5 -0.77
6 -0.77
7 -0.7
8 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 5 6 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0444F22400000001

> <PUBCHEM_MMFF94_ENERGY>
-14.3153

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.559

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17490153023679954718
124424 183 15429752895369888021
14123238 8 18059857293899353596
14325111 11 18408322168485074366
14577589 140 11025797604710144785
18186145 218 18272378546716355836
190213 19 17917992758817624324
20279233 1 15068622665108981291
20645477 70 17560530517012424238
20828058 44 14056719058560892752
23402539 116 15068613920919829815
3248919 1 16660939785389398087
366044 4 18408884062166989954

> <PUBCHEM_SHAPE_MULTIPOLES>
209.72
9.01
1.18
0.83
3.58
0.03
-0.2
-1.91
-0.02
-0.09
0
-0.61
-0.13
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
381.938

> <PUBCHEM_SHAPE_VOLUME>
133.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$