7184
  -OEChem-04182423123D

 28 28  0     0  0  0  0  0  0999 V2000
    1.2263    0.1186   -0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    2.2559   -0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -1.2431    0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -0.5976    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -0.1661    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    0.5840   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059   -1.3421    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    0.4513   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    1.0629   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.2097    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -0.8559   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057    0.6359    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -1.4296   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -0.6838    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093   -1.3493   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -1.0874    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579    0.5961    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.2881   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    1.3266    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    1.0518   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -1.7969    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.1112   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483   -1.0105    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    2.2369    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -1.4532   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365    1.2217    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -2.4575   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946   -2.1594   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7184

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
15
20
41
3
43
64
40
47
74
50
4
6
22
69
55
77
16
75
28
26
73
53
11
32
49
58
67
63
62
24
65
27
19
38
12
48
76
25
57
10
31
17
42
34
68
51
9
23
8
14
21
33
18
30
5
66
70
2
56
45
39
37
46
35
60
36
52
59
54
29
71
72
61
13
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.53
6 0.28
8 0.09
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 7 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001C1000000001

> <PUBCHEM_MMFF94_ENERGY>
26.8162

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10159698014692119138
10465860 250 17561082501386551480
10968037 39 18334860532716625766
11046707 91 18409446968869733128
12032990 46 18409167722807014732
12251169 10 18060418027818494140
13167823 11 18408602527187214402
13288520 33 18409730651148371639
13551218 46 18270963440792261598
13690532 89 18409730694483049495
13862211 1 18342737464162399199
14252887 29 17989215824084205230
17804303 29 18273497883401759577
17834072 33 18410577323021717172
1813 80 17968106291699631366
18186145 218 14923950067535008876
200 152 17530965761531918920
20281475 54 18337672035103360796
20767249 213 10735876175026745610
20828058 44 18273214175553485034
21267235 1 18410019844213228018
22485316 2 18408601440280660184
2297311 6 18130235869953600908
23402539 116 17846774109970031213
23463225 33 18411140233692529510
23559900 14 18270389602695558633
351380 180 10665231458300457486
351380 3 18259982652836299658
42 15 18342740719346176002
4214541 1 18340769252190604880
5104073 3 18271533095046590721
559249 180 18335415712557464698
7364860 26 18126566957732624024
83771 10 18407476665592062532

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
10.85
1.64
0.68
12.98
0.32
0
-5.61
1.62
-0.51
-0.11
-0.08
0
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.017

> <PUBCHEM_SHAPE_VOLUME>
158.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$