1080
  -OEChem-04182409073D

 20 19  0     1  0  0  0  0  0999 V2000
    0.6021    0.1695    0.4778 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    1.7289    0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    0.6926   -1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -0.2029   -0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    0.9241    0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.6188    0.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -0.5847    0.5307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6775   -1.0894    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    0.6530   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -0.7549   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    0.0826    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -0.3537    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -1.9803    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -1.3606   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -0.9816   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635   -1.6809    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   -1.3172    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -2.4665    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    2.5167   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    0.3457   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1080

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
16
35
11
8
21
36
19
10
42
18
66
4
7
32
34
31
57
39
64
47
22
30
48
49
26
3
17
27
70
28
40
6
23
60
33
14
20
68
43
2
37
61
56
29
69
12
53
52
51
59
50
24
67
38
58
9
45
25
44
65
41
63
55
5
15
13
62
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.46
10 0.29
11 0.66
17 0.36
18 0.36
19 0.5
2 -0.65
20 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.99
7 0.33
8 0.23
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 3 9 anion
3 4 5 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000043800000001

> <PUBCHEM_MMFF94_ENERGY>
13.2544

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 17822013150676910734
12932764 1 18334012800366432850
13296908 3 18272371988190648458
14144814 61 17095241440795073842
14325111 11 18410293605671177346
14390081 3 18410852148782255778
15775835 57 17748825176875619481
18186145 218 18410575067931596280
1986462 14 18408608062904134726
20112054 60 18413102870485439656
20711983 171 17531242842451202310
23557571 272 18410867567841630991
3248919 1 18341039731802975058
528716 315 18410577288023538773
6333449 129 18408882936352405635

> <PUBCHEM_SHAPE_MULTIPOLES>
201.77
7.11
1.36
0.95
5.11
0.02
-0.19
0.81
-0.78
-1.26
0.16
-0.03
0.19
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
370.285

> <PUBCHEM_SHAPE_VOLUME>
128.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$