231325
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.2109    0.7290    0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    1.6250   -1.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -0.2585    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.8769    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -0.1132   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876    0.9318   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -1.2049   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    0.1258   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691   -1.1377   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -1.3699   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -0.2043    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -1.2220    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -0.2664    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    1.8458    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.7746    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -0.1658   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    0.8652   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387   -1.0849   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -2.1965   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -1.1639    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -1.8259   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -2.2737   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551    0.1051    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  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 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
231325

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 -0.15
11 -0.01
2 -0.57
21 0.15
22 0.15
23 0.15
4 0.06
6 0.59
8 0.05
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
5 1 8 9 10 11 rings

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0003879D0000002B

>  <PUBCHEM_MMFF94_ENERGY>
13.8171

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18272928366506633158
12162725 195 8430312437830190058
124424 183 17132114611025285841
12897270 3 13045934694567363786
12932764 1 17894899733226729112
14128692 85 18335142041594255716
14390081 3 8502385446204952579
14577589 140 18131628967674850255
14993402 34 18186798089017086023
17804303 29 18202288008602386363
17841504 4 17489017275059817880
18186145 218 15719398338960631500
18511873 20 17775568632552479051
19422 9 18410018740670084706
20201158 50 18060139799942957190
20281407 28 18412261714452655290
20361792 2 18040704896486335630
20645464 45 16558760022325892367
20711983 138 17774717576356430922
20711985 344 17896583008235507492
207724 885 18333736835748165241
21028194 46 9439405752517875114
21293036 1 16153712041659979642
22485316 2 18342452630357362290
228727 97 16950283958277649960
230 275 11167674229797719080
23402539 116 17603300415605085286
23552423 10 18117272781979745391
369184 2 16845287302210780435
449060 23 18409444804079771322
7364860 26 18124596645838450096

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.92
1.43
0.94
3.04
0.07
0
2.84
-0.2
-0.01
0.23
0.25
-0.23
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.182

>  <PUBCHEM_SHAPE_VOLUME>
127.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
