8200
  -OEChem-03112019233D

 31 30  0     0  0  0  0  0  0999 V2000
   -0.0005   -0.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    0.3736   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    0.3731    0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326   -0.3198    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1323   -0.3196   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    0.4803    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749    0.4792   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -0.4260    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -0.4273   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411   -0.4266    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409   -0.4262   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.4796   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566    0.4800    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    1.1268   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    1.1277    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    1.1268   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    1.1259    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.0836   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -1.0626    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -1.0847    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -1.0637   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -1.0498    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -1.0972   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576   -1.0495   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7592   -1.0969    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515    1.1573    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    1.0901   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    1.1577   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684    1.0905    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8909    0.2888    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8907    0.2888   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8200

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
19
1
13
4
24
35
47
64
70
46
48
59
45
33
6
26
50
39
54
71
40
2
20
38
9
21
27
51
42
15
66
68
30
49
12
16
22
60
17
18
57
43
58
69
52
53
7
31
65
32
44
67
11
25
29
34
10
41
14
23
8
63
62
37
61
56
55
28
3
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
2 -0.56
3 -0.56
30 0.4
31 0.4
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000200800000005

> <PUBCHEM_MMFF94_ENERGY>
20.7113

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18334013891936712345
12815109 37 18410856563934763365
13533116 47 16660631931013738976
14251764 46 18410573989446431434
17834076 25 18410575084663078919
20767249 213 18411138047501421621
23402539 116 17846774122649126869
23521765 1 18341894095129018375
33684 2 18410572881350143819
42788 4 18410575088958169637
4463277 17 18410573989446801700
8209 1 18410573985151457644

> <PUBCHEM_SHAPE_MULTIPOLES>
238.19
19.67
0.76
0.58
0
0.01
0
-0.54
0
0
0
0
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.654

> <PUBCHEM_SHAPE_VOLUME>
153.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$