146152643
  -OEChem-06142410153D

 40 42  0     0  0  0  0  0  0999 V2000
   -2.1555   -4.0384    0.2141 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906   -3.7591   -0.7383 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475    0.6005   -0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    3.6061   -0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -1.9834   -0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    0.1398    2.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -0.1684    1.3649 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    1.4465   -0.9195 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521    0.2702    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    1.6488    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838   -0.7676   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    1.7568   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618   -0.6543    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.3933   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    1.9290   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623   -1.7044   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    1.6153    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    0.4066   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    2.5957    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -0.8172   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    1.6160    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -0.7932    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268    0.4003    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2198   -2.5609   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -3.1780    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    1.9492   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    2.3717    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -0.6945   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -1.7702    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.0662   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    2.7731   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758   -0.7262    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    0.3278    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    0.4750   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    3.6568    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    2.5357    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907   -1.6968    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840    0.3884    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8029   -3.3207   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356   -3.0471    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  2  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 16 24  3  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152643

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 0.09
11 0.09
12 0.3
13 0.2
14 0.71
15 0.05
16 -0.2
18 0.14
19 -0.15
2 -0.34
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.18
25 0.96
3 -0.28
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.18
4 -0.57
5 -0.36
6 -0.21
7 -0.21
8 -0.73
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
5 3 15 17 18 19 rings
6 17 18 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B61CC300000001

> <PUBCHEM_MMFF94_ENERGY>
39.1739

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18408321107902348622
11069576 57 17617647100421146871
11524674 6 17346310458389904398
117089 54 18264781024237902474
12107183 9 18410863131557535433
12553582 1 18187914075849428201
12633257 1 18339930411039633229
13402501 40 18201159837053892718
13690498 29 17967815986328604636
13782708 43 17632572777600393270
13911987 19 14635452446118229128
14117953 113 18337386046553800869
14341114 176 18413671301365919208
14420673 8 18412549777577187398
14705955 166 17130994153006103641
14767858 380 17096383765426911806
14866123 147 18411704305413636955
15042514 8 18410857707224219691
15099037 8 18120934173202128381
15250474 111 18120373421955295845
15439362 3 17183619893632316317
15537594 2 17821725005468355282
16110190 28 18412263952125413140
16120349 21 18411709790118340867
17492 89 18194402422998809719
17909252 39 17832431173489587786
21267235 1 18261401013660607625
21304304 249 18412265017261400847
21703447 108 17551223404570766361
23379529 103 18411985750277876422
23559900 14 18341889731553808088
23569917 315 18341617040945890775
3004659 81 18040151807746735965
3383291 50 18408885166179768611
351380 3 17894911798111708112
4017518 198 18199182897951523399
437795 70 18409739439411907130
463206 1 18260831543872581872
5385378 56 17836938802741319857
56633871 153 18411989087261866995
6823239 73 18057908980949470476
7970288 3 18409728456942686838
8863177 126 18343298155258090466
9896288 288 18124886663974559601
999808 66 17968957326231107939

> <PUBCHEM_SHAPE_MULTIPOLES>
467.39
15.04
4.22
1.02
20.89
3.14
-0.29
10.69
-0.13
-3.2
0.96
0.88
-0.1
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
992.478

> <PUBCHEM_SHAPE_VOLUME>
261.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
