146152937
  -OEChem-06142410163D

 46 48  0     0  0  0  0  0  0999 V2000
   -0.9674    3.9531    0.9860 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.5179    1.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358    1.4187    0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -2.6208    0.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -1.6950    1.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -2.9345    0.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163   -2.5511   -1.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   -1.3830    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -1.3309    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -0.5251   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -2.1806    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    0.9282   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -2.1490    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7163    1.7681   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -3.0984    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -2.0963   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -0.7842    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    2.4576   -2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    0.1191   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -0.3113   -1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203   -1.6445   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    2.0555    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    1.9130   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    2.8389    1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    2.5538   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    3.4797    1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    3.3371    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -1.6739    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -0.2934    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0799   -0.9159   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -0.5697   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400   -3.2253    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -1.8382   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    1.3337    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101    0.9779    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -3.4086   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -4.1154    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -3.0197    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -0.4856    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    3.0691   -3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612    0.3710   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238   -2.0301   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    1.3261   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    2.9528    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    2.4459   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    4.0895    2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7 16  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 18  3  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152937

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.19
10 0.09
11 0.06
12 0.2
13 0.57
14 -0.2
15 0.44
16 0.17
17 -0.15
18 -0.18
19 0.08
2 -0.57
20 -0.15
21 0.16
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.19
3 -0.17
36 0.37
39 0.15
4 -0.21
40 0.18
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.21
6 -0.73
7 -0.62
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 6 donor
1 7 acceptor
6 22 23 24 25 26 27 rings
6 7 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
08B61DE900000001

> <PUBCHEM_MMFF94_ENERGY>
57.7181

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18122098440558339956
10256941 240 16474278221630182737
12124843 1 18265892467246897949
12769317 202 18408036316620593730
12788726 201 17837201585349438069
12925494 130 18411421718356505601
13402501 40 18335702814173194824
14251757 17 18408037429364847809
14279260 333 17978509733368038726
14347329 18 17603311457375361446
14681490 219 18341344360890258776
14931854 50 18192995911434948996
14932702 115 18189336762344373685
15081414 286 18270690877882635512
15210252 30 17895486885880065676
15274700 21 17969238763576908249
15419008 47 17898035613920925867
15420108 30 17484230126941184720
17093844 170 18409158931415466720
17138139 8 18053094034874381364
17977149 70 18113611257740899709
19930381 70 18196656413509255091
20567600 299 18056482987355989994
20764821 26 18409168809396927785
21133410 62 17755590348270185425
21860390 5 18128550447124038982
221357 26 18409451414419587743
238918 7 18124010580355146416
3014063 31 18411706456722247074
3298306 158 18336816593940849525
354706 35 17543602676277517845
46194498 28 17970073455145705221
463206 1 18196939859512529393
508706 21 18113612426541027519
574716 61 17845366812021674479
6443956 14 18268722773580611128

> <PUBCHEM_SHAPE_MULTIPOLES>
516.71
11.1
5.31
1.77
10.2
2.54
0.6
-2.58
5.72
-0.41
-1.62
0.76
0.85
3.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1087.361

> <PUBCHEM_SHAPE_VOLUME>
290.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
