146152606
  -OEChem-06142410153D

 44 45  0     1  0  0  0  0  0999 V2000
   -1.2781    1.3755    1.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.9060    0.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.3206   -0.3422 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    1.2997    0.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    1.9289   -0.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -1.6084   -0.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -2.1338    1.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -0.4880    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    0.4586    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192   -0.1081   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.6704    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    0.8019   -0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1013   -0.4115    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    1.1818    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.4888    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -0.8375    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    3.1454   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    1.6293   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -0.0673   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -2.5694   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   -1.7653   -2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    0.2133   -1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -0.0666    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    0.8025    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    0.9560   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   -0.6464   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    2.2339    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    2.3417    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    0.6610   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -1.4749    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    0.1455    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    1.1177   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -0.2237    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    3.4977   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486    3.9680   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    3.0231   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239    1.3897   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829    2.4916   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    0.8070   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -3.5605   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -1.0442   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -2.7798   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371   -1.5972   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    0.4624   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  2  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  3  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152606

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
136
60
106
148
115
82
107
142
21
132
130
151
50
135
70
8
4
129
98
100
119
85
77
120
104
94
89
166
137
167
90
52
64
93
117
65
153
125
168
3
79
14
66
110
91
80
58
143
163
165
95
59
111
49
2
53
92
152
113
37
72
46
118
47
75
102
108
22
124
127
16
38
145
159
27
114
35
62
96
141
128
57
71
121
149
99
67
5
26
161
41
105
76
123
33
55
157
69
61
158
78
48
36
156
34
154
144
84
31
133
147
20
162
28
40
103
63
56
150
81
54
109
87
146
12
7
83
18
122
17
140
138
9
126
88
112
30
160
97
86
155
42
134
11
43
116
101
131
25
19
23
32
164
10
15
13
44
139
29
73
74
6
24
39
68
45
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.09
11 0.3
12 0.51
13 0.2
14 0.57
15 -0.33
16 0.08
17 0.27
18 0.27
19 -0.2
2 -0.21
20 0.04
21 0.26
22 -0.18
3 -0.21
32 0.37
33 0.15
4 -0.73
40 0.15
44 0.18
5 -0.81
6 0.05
7 -0.57
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 22 hydrophobe
1 4 donor
1 5 cation
3 6 7 20 cation
5 6 7 15 16 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B61C9E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.3771

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18411419540565271983
10366900 7 17489012761096610296
10616163 171 18410290285402988079
10759866 29 18263639576823066362
10906281 52 17915464887276032489
11101153 10 17896049900411458052
121448 382 18040444282472010050
12553582 1 18338506551586541699
12633257 1 16988009408843539779
12714826 92 18413387648719177857
12788726 201 18187636982419763721
13631057 29 18411138064861028778
14251757 5 18267299841967627520
14617045 38 18412546483627096891
15163728 17 16810645844501776117
15415430 112 18411696560969955976
17093844 174 10663818543077715806
17780758 139 17203618102779527522
17980427 23 16878239601434209686
21709351 56 18187086157185561644
22393880 68 18409444778821670504
23402539 116 17458064842207530972
23419403 2 12848796791805284881
23559900 14 18340473534976240608
4921388 177 17458067049567500987
9709674 26 18269828736048721287

> <PUBCHEM_SHAPE_MULTIPOLES>
416.99
12.62
2.74
1.44
24.9
0.4
-0.1
-2.12
-3.71
-4.33
-0.44
-0.8
-0.01
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.774

> <PUBCHEM_SHAPE_VOLUME>
245.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
