168182
  -OEChem-12282218593D

 43 44  0     1  0  0  0  0  0999 V2000
   -2.5251    0.0136   -1.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -2.4693    1.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -3.9549   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -0.5833   -0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.7633    0.6168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    2.5203   -0.7701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -1.7579   -0.7464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7092    1.0976    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    1.3995    0.1354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7235   -1.4186   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -0.8721   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428    0.4872   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    0.2147   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    0.5336    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599    0.8019    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820   -0.0321    2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821   -1.6255   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -2.8358    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.6947   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    1.7319    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092    2.9010   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    2.9169    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -2.1706   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183    2.0045    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    1.6878    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.6937   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -2.3181   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.3338    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    0.6076    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2422    1.6458   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310   -0.0824   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745   -1.0026    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    0.1544    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -0.1051    2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -2.6902   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -1.0382    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    2.2550   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    2.7564   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    1.7040   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.7454    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189    3.8354   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    3.8652    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -3.1947    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  1  0  0  0  0
  2 43  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 36  1  0  0  0  0
  6  9  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168182

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.18
11 -0.18
13 0.57
14 -0.15
17 -0.3
18 0.66
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
28 0.37
3 -0.57
35 0.15
36 0.27
37 0.36
38 0.36
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.5
5 0.03
6 -0.99
7 0.36
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 2 3 18 anion
3 8 15 16 hydrophobe
5 5 11 12 14 17 rings
6 12 14 19 20 21 22 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>
2

> <PUBCHEM_CONFORMER_ID>
000290F600000001

> <PUBCHEM_MMFF94_ENERGY>
34.8588

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.048

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18043830709766224503
10871710 139 17111866309725839597
11221954 11 18271530913171412228
11370993 70 18410577309825657137
11640471 11 17561366188070926584
12390115 104 17836653294479042488
12633257 1 18335969952786682456
13140716 1 18411982468162960035
13583140 156 17023724819189242992
14178342 30 18120359115761981384
14787075 74 18058452170275158099
18186145 218 18273216369865120020
18219364 16 18262228933115667877
18981168 100 17414187842541965150
20510252 161 17330830730867465580
21041028 32 17472700221824788474
21475661 188 18337955563349368897
21524375 3 18272930539870731519
21731228 192 18411419535389511875
22182937 141 18198345258773715232
23558518 356 18265330792645996414
23559900 14 17896620400916716053
25222932 49 14715151869196601387
35225 105 16878512357031236577
4340502 62 18409738344484572099
474 4 18343300349295126273
49207404 50 18264790868465234841
81228 2 17826517956916447287
9981440 41 17699265961959464946

> <PUBCHEM_SHAPE_MULTIPOLES>
420.2
7.29
3.76
1.39
4.29
1.5
0.13
-4.91
2.21
-1.56
0.25
0.89
0.17
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.195

> <PUBCHEM_SHAPE_VOLUME>
236.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$