146152908
  -OEChem-06142410163D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.8579   -0.1910   -1.7028 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    1.3436   -0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    1.4247    1.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    0.3284    0.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    1.6324   -1.9153 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    1.9943   -1.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959    0.8673   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838    0.4513    0.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9665    1.1194    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    1.7175    0.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7050   -0.4947   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    0.5842   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -0.5866    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235   -0.0109   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    0.8313    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288    2.4193    1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -0.6828    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -1.9474    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -0.7590   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -2.7227    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470   -2.1319   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597   -2.0394    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227   -3.1471    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    0.4312    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    2.1970    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    0.6718    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    2.4385   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205   -0.6764   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -1.2572   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    1.0515   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.4964   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -0.1167   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    1.7589    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957    3.2876    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    2.7578    2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    0.0500    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046   -0.4933    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -2.4067    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955   -3.7934    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248   -2.7504   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333   -4.1297    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  3  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152908

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 0.28
11 0.09
12 0.06
13 -0.14
14 0.08
15 0.57
17 0.2
18 -0.15
19 0.19
2 -0.36
20 -0.15
21 -0.15
22 -0.2
23 -0.18
3 -0.57
32 0.37
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.18
5 -0.21
6 -0.21
7 0.23
8 0.44
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 donor
5 2 8 10 13 14 rings
6 13 14 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B61DCC00000001

> <PUBCHEM_MMFF94_ENERGY>
40.6733

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9151176480452327111
10595046 47 18337116769231995556
10912923 1 18341906194601043680
11089746 13 16081920576881639164
11135609 99 18343858915037095494
11315181 36 18336830882943966144
11796584 16 18271249314120710762
11809386 21 18272652333617243235
12107183 9 18192719934359566912
12616971 3 18262533506663964240
12892183 10 12607417584563674664
13073987 5 18343021112323866552
13167823 11 18334861632175538490
13785724 45 8933077320003690844
14211702 104 18130511838577029558
14289585 56 16878214278138727614
14347332 77 18342175596276517895
14910302 57 18261661645171430940
15183329 4 18113337492804926134
15188451 53 18201993288653546610
15250474 111 18411421691869718090
16993089 31 16878808005695884755
17844677 252 17418097645603137064
17857418 61 18412544306131516218
17870717 6 18340492270076441367
1813 80 15194744418057851560
18222031 100 16773804731110933968
19958102 18 18261102002453850863
20028762 73 18340765945694339926
21033648 29 15123513566611298376
21315764 119 18186794773196747815
23081809 10 18341619209133734960
23522609 53 18054541172692203537
23559900 14 18268135621597584705
29717793 49 18187078460387577228
3004659 81 18260542317060410394
329604 57 18343305902608803204
4015057 19 18114471140558756984
439807 62 18337674221558959375
5085150 59 17988352681212298703
5104073 3 17775289373953200992
531348 171 18187925019710759469
559249 180 18341046307308214915
633830 44 16298390184174537308
7808743 9 7997967972823970080

> <PUBCHEM_SHAPE_MULTIPOLES>
439.37
17.1
2.99
1.34
18.27
1.45
0.13
10.48
3.21
0.87
-0.54
-0.25
-0.6
-2.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.123

> <PUBCHEM_SHAPE_VOLUME>
249

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
