83793
  -OEChem-06282409283D

 29 28  0     0  0  0  0  0  0999 V2000
   -0.0007   -0.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    0.1501   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    0.1498    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0847   -0.5211    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0846   -0.5207   -0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553    1.4539   -0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    1.4540    0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.2562    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749    0.2554   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.6503    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -0.6508   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -0.6493    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409   -0.6494   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.2333   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579    0.2334    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    0.9026   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    0.9036    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    0.9020    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    0.9031   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -1.3079   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -1.2868    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -1.3084    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -1.2872   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -1.2467    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -1.2953   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583   -1.2469   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -1.2953    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8956    0.0309    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8954    0.0313   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83793

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.28
12 0.34
13 0.34
14 0.66
15 0.66
2 -0.56
28 0.5
29 0.5
3 -0.56
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 4 6 14 anion
3 5 7 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001475100000004

> <PUBCHEM_MMFF94_ENERGY>
19.5968

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18272652351039770263
12091667 2 18342738520929672807
13533116 47 17168414975206577434
14123256 10 16056881329503635914
1420 363 7781515927599389481
14251718 22 18341895186483267291
14251764 18 18410013247791956999
14251764 46 18410572885639959794
14729087 3 18411696569692110185
15048467 5 18410855464423265508
17834076 25 18412262839327898307
20281389 69 18333730212724374756
20621476 8 18187082815009668287
20767249 213 18342458153310661079
21130983 4 18334016107559828804
21315763 28 18410855464423174564
220451 1 16732982033546250490
22224240 67 16226046716880993722
23402539 116 18201715167729477935
23521765 1 18341894090834161511
23536379 177 18408322172495146683
33684 2 18409728456989860475
42788 4 18410856559639802566
4463277 17 18410573989446671780
57583515 80 18408888434068787347
8209 1 18410855460128174798

> <PUBCHEM_SHAPE_MULTIPOLES>
267.61
21.39
1
0.57
0
0.24
0
2.24
0
0
0
0
-0.01
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.619

> <PUBCHEM_SHAPE_VOLUME>
165.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
