24020
  -OEChem-12171809303D

 23 22  0     1  0  0  0  0  0999 V2000
    1.1148   -0.0095    0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.7444   -1.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -0.3251    0.5597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2408    0.6742    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -1.7227    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -0.4026   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855    2.0898   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.0081   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    0.4483    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.0050    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    0.3617   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285    0.6839    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -2.4366    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -1.7248    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -2.0905   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    2.4360    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    2.7774   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    2.1516   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -1.0201   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    0.6755   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    0.4614    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510    1.4522    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341   -0.2153    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24020

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
6 0.66
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00005DD400000005

> <PUBCHEM_MMFF94_ENERGY>
4.9005

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18267868456966256786
12716758 59 18337121046491615754
12932764 1 17846214510064544938
13839132 238 18194972833267979501
14390081 3 18342454798983615368
20653085 51 17631455553252986585
21028194 46 18271807848225538836
21040471 1 18044675095857021559
23211744 41 18197783193773473877
23402539 116 18411127044459886775
23552449 1 18337677511250050937
3248919 1 18186798097802212422
5084963 1 18131077072925018266
54338 74 18114179791283095957

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.28
1.62
0.95
4.12
0.4
-0.24
0.85
0.96
-1.59
0.15
0.11
-0.19
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.862

> <PUBCHEM_SHAPE_VOLUME>
112

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$