146149809
  -OEChem-06142410143D

 40 41  0     0  0  0  0  0  0999 V2000
   -6.1659    2.3035    0.5273 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6476   -2.4009    0.2693 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    1.5369    0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -1.4715   -0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -1.8907    0.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -1.3901   -0.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    1.2701   -0.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638    0.6657   -1.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -0.5008    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    0.5552    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -0.2132   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.7068    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914   -0.4445    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    1.2220   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.1937    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    0.6808   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -0.4264   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134   -0.2941   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154    0.0110   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -1.4319   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    0.9678    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    1.0920    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767   -1.3079    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4336   -0.0459    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    0.1109    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    0.9527    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    0.8178   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857   -0.8486   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    2.1913   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    2.4608    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426   -1.4747    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    0.2078    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    0.9734   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    1.3313   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -0.3306   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    1.4793   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831    0.1927   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029   -2.4235   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760    1.8762    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4924    0.0507    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  3  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149809

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
95
100
68
138
77
103
115
116
90
9
107
24
92
21
104
106
28
40
74
72
39
61
63
69
67
101
76
87
10
112
93
53
19
56
15
105
131
66
128
29
65
89
84
54
71
62
110
5
25
118
122
75
37
78
102
16
57
97
23
124
47
73
111
18
33
83
42
126
30
130
12
55
80
38
52
46
60
2
81
119
20
114
86
64
132
11
88
27
3
91
6
99
35
79
134
70
36
129
98
82
85
59
26
7
13
22
44
108
14
32
45
121
96
34
41
133
123
127
17
113
137
117
49
43
94
51
58
50
135
120
8
136
125
109
31
48
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 0.09
11 0.09
12 0.3
13 0.2
14 0.57
15 -0.2
16 0.36
17 0.54
18 0.09
19 -0.18
2 -0.19
20 -0.15
21 -0.15
22 0.19
23 0.19
24 -0.15
3 -0.57
33 0.37
36 0.37
37 0.18
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.21
6 -0.21
7 -0.73
8 -0.73
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 19 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 donor
1 8 donor
6 18 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B611B100000001

> <PUBCHEM_MMFF94_ENERGY>
36.9398

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 12757415126380373464
10299344 5 18260268555791981780
11089746 13 11743834768303542572
11315181 36 18334013900363181577
12107183 9 18337675201032776377
12133447 93 18341906138892745140
12516196 113 18343301470455891360
12838862 33 18339624690914371302
13685833 64 18408602582625922858
13914758 101 10592047959965657372
14251764 18 18334574646613440114
14617045 38 18335420154107705578
15021287 119 17676776417992089013
15183329 4 18260543416429386057
15301273 46 17632300047709405372
15461852 350 17060047160675905725
15840311 113 11959722790851204418
17844677 252 18340211877384425617
1813 80 17168142351698625221
20105231 36 17775291565098736742
20567600 254 12031788050250259668
21049683 271 18260831536264745228
21267235 1 18411420626949346166
21521721 280 18341608262000394112
23035841 295 18333729114045774530
23522609 53 17897189994483860292
23559900 14 18272364286913802128
2767999 5 13542465367158759473
2838139 119 10735871785543840874
3004659 81 18260545645401660328
4073 2 18114748242810140147
4093350 32 17275102873789079848
4325135 7 18040436586544385684
5104073 3 18343306985573675569
6009941 240 18411136909910478273
6394761 36 13398632754172706612
7226269 152 17703791384421557697

> <PUBCHEM_SHAPE_MULTIPOLES>
447.7
23.55
1.87
0.91
20.46
0.13
0.1
4.87
-3.34
-2.38
-0.19
0.23
-0.16
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.075

> <PUBCHEM_SHAPE_VOLUME>
254.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
