14242
  -OEChem-05062405403D

 23 22  0     0  0  0  0  0  0999 V2000
   -3.6033   -0.7186   -0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -0.7185   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    1.3344    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    1.3344   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1336    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -0.7271    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -0.7271    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    0.1116    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    0.1117   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -0.0673   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.0671   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.7729    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    0.8117   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -1.3640    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -1.3617   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -1.3624   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -1.3631    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6527   -0.8377   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678    0.5565   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129    0.5322    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   -0.8373   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    0.5584    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    0.5308   -0.9381 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 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  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
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14242

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.28
11 0.28
2 -0.43
3 -0.57
4 -0.57
6 0.06
7 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000037A200000001

> <PUBCHEM_MMFF94_ENERGY>
10.7478

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410293613992047466
12162725 195 18410578383198228576
14123238 8 18060137647989872102
14325111 11 18410856555344822282
17802600 8 18410570686627552556
17834072 33 18115030813404229782
17834076 25 14129057011073847383
18522853 276 18272369771618499112
20645477 70 18200879461889587686
20719005 15 18410856559697928770
21119208 17 18413388739250558735
22485316 2 9367347024313344261
23402539 116 18343576348394289191
23402655 69 18340482288166406429
366044 4 18334012800382588339
42788 4 18410855460128194279

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
9.84
1.02
0.58
0
0.22
0
-0.19
-0.21
0
0
0
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
379.172

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$