146152617
  -OEChem-06142410153D

 38 39  0     1  0  0  0  0  0999 V2000
    3.2044    1.7719   -0.8447 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    2.1495    1.2806 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    1.3926    0.0444 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654   -1.6145    1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -0.9415   -0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    0.3507   -1.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -1.9876   -0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296   -1.5035    0.6016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.7306    0.1684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -0.5326   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    0.2133   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341    0.1499    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    1.2844   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -0.2454    0.8105 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4155   -0.0924    0.5753 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0528    0.3104   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    0.0652   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -2.4717   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -2.3072   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    1.3359    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4385    0.7084    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3789    1.2336    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -0.4899   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    0.6823   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    1.2002    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -0.2997    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    0.2836    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    2.0196   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    1.8165   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -0.4137    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    0.6316    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316   -0.9842   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    0.5414   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -2.2491   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -3.5027    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827   -2.6081    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.9200   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2129    1.6995    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  3  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152617

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
31
109
94
49
82
57
18
64
34
63
102
104
70
35
22
46
15
5
74
25
61
36
28
88
80
45
33
93
100
13
73
19
58
78
76
53
95
50
75
26
48
77
47
60
111
108
86
84
101
55
56
32
21
81
3
37
23
4
96
89
67
103
30
98
68
12
38
65
9
51
7
105
83
27
71
90
16
20
66
85
43
24
6
42
54
41
87
110
91
11
8
97
40
10
29
14
39
17
69
62
92
2
59
106
99
44
107
79
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.23
11 0.09
12 0.09
13 0.3
14 0.34
15 0.28
16 0.57
17 0.2
18 0.28
19 0.28
2 -0.34
20 1.02
21 -0.2
22 -0.18
3 -0.34
31 0.37
38 0.18
4 -0.56
5 -0.56
6 -0.57
7 -0.21
8 -0.21
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 22 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
6 4 5 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
08B61CA900000001

> <PUBCHEM_MMFF94_ENERGY>
34.7122

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17822866392974772700
11089746 13 17846493764126828457
12011746 2 13542468674225639505
12107183 9 17695072098204168857
12236239 1 18273213085027469655
12596602 18 18343868827499289987
12670546 56 18343305834195528537
12778500 126 18200881669006548113
12788726 201 17346607335562235889
13073987 5 18412826906922447483
13533116 47 18342739577016809083
13675066 3 18041000648467100939
13760787 19 18130785697996007847
14617045 38 18335425659638211031
15081414 286 18260830388911890917
15142383 8 16298376947438519157
15183329 4 16917352511737544449
15196674 1 18408884066119228251
15238133 3 16916788431368973891
15375358 24 18113332041990332651
17349148 13 12396568637788570412
17980427 23 17387691837227079268
1813 80 16443068292275759039
18186145 218 18186795890094141662
19141452 34 18335138717811977079
20511986 3 18200579372355122197
20645477 70 18271804592719560638
21033648 29 18267016348782997720
21267235 1 18262523580614819054
21421861 104 18041267777773236114
22182313 1 17604695678216640927
23559900 14 18408884062140148516
239999 70 18113903745134569458
300161 21 18342451569400141861
3004659 81 18412263895890028706
34934 24 18341328980818093639
3545911 37 18408040719014533837
3633792 109 18339074883793185765
3680242 22 17821718438299809937
4073 2 18187932828077783795
4340502 62 18335422382936827659
449060 50 18334572456143111597
495365 180 18272643558762037946
5104073 3 18334288807860559595
542803 24 17917991681366460421
59755656 215 18410015425372037862
633830 44 18057597857987705244
7364860 26 18411979135906836758
8272917 22 18342739606934017182
9709674 26 18260547844071663219

> <PUBCHEM_SHAPE_MULTIPOLES>
398.38
13.83
2.18
1.02
21.78
0.69
-0.09
-4.5
2.49
-2.62
0.16
-0.07
-0.18
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.744

> <PUBCHEM_SHAPE_VOLUME>
228.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
