25333200
  -OEChem-04252401113D

 64 67  0     0  0  0  0  0  0999 V2000
   -4.4526    0.2442   -1.4015 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    1.5689   -1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627   -0.7449   -2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    2.8374   -0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.9153   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3109    2.7412    0.5637 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2980    0.8027    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -3.4376    0.2021 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8959   -2.1157   -0.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    0.4134    0.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    0.6987   -0.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562    2.0685    0.3660 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7887   -2.4196    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961   -3.0780   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -2.3643    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -3.0200   -1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -3.6349    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -1.5427   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344    1.2927    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -0.8607    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364    1.6336    2.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580   -0.5496    2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967    0.3723    3.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957   -4.0547    1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.1579   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -0.4435   -1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -2.3778   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    0.3915   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -1.8283   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    2.0983   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.7307   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    4.0510   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    4.0463    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    2.7237    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -4.3400    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577   -1.4552    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -2.7198    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -3.8478   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -2.1109   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -1.5685    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -3.3062    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -4.0238   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -2.6741   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -4.4236   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322   -2.7002    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    2.2241    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    0.7883    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -1.4327    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0508   -1.4722    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142    2.2299    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    2.2481    3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5162   -1.4807    2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2004   -0.0691    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260   -0.1565    3.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1349    0.6427    3.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -3.2127    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -4.8422    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -4.4489    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -3.4589   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    1.4525   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -2.4980   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    0.2368   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    4.9126   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202    4.9047    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  4 30  2  0  0  0  0
  5 31  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 25  1  0  0  0  0
 11 30  1  0  0  0  0
 11 62  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 24  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 25  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 63  1  0  0  0  0
 33 34  2  0  0  0  0
 33 64  1  0  0  0  0
M  CHG  3   6  -1   8   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
25333200

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
190
159
107
161
105
158
137
180
172
97
50
140
192
61
165
58
175
186
164
120
147
130
67
101
156
95
179
85
152
193
154
53
99
73
52
27
149
96
191
133
57
150
89
157
75
148
49
124
63
28
35
167
36
51
34
70
146
182
72
90
160
151
108
129
115
87
127
30
74
81
170
78
162
126
184
55
168
12
185
37
20
139
38
84
9
25
178
98
77
79
118
174
135
29
153
62
144
15
132
119
64
102
103
60
56
76
54
83
131
173
86
116
128
143
114
136
66
106
16
142
113
104
112
169
32
188
181
94
46
39
59
138
117
65
40
68
145
176
177
123
47
88
121
183
5
109
91
41
166
155
187
48
19
125
43
71
122
22
163
111
26
141
93
110
21
171
92
42
82
134
194
33
80
13
17
69
23
189
45
31
18
8
44
24
100
14
10
6
3
11
4
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.45
10 -0.85
11 -0.55
12 0.96
13 0.5
14 0.5
15 0.37
16 0.37
17 0.5
18 0.1
19 0.36
2 -0.65
20 0.36
25 0.12
26 -0.01
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 0.71
31 0.05
32 -0.15
33 -0.15
34 0.22
35 0.45
4 -0.57
5 -0.28
59 0.15
6 -0.52
60 0.15
61 0.15
62 0.37
63 0.15
64 0.15
7 -0.52
8 -0.96
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 cation
1 8 donor
1 9 cation
5 5 31 32 33 34 rings
6 10 19 20 21 22 23 rings
6 18 25 26 27 28 29 rings
6 8 9 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01828DD000000001

> <PUBCHEM_MMFF94_ENERGY>
77.9537

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.236

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 17988374762741642164
10838868 217 17477778879383112361
10906281 52 18055086599490286932
1100329 8 17834666102956928004
11488393 25 18335979792287757868
12422481 6 18339919303600117248
13540713 4 17968087613219248325
13540713 5 18201993378863983479
14028597 1 17917440855568023017
14784336 7 17771327954012508437
14790565 3 18193269921959471964
14950920 106 18264793003639169715
14955137 171 18052278205905045463
15021287 119 18269550542427706843
15081414 286 18411418384781303878
15400415 2 17833260201769792692
16112460 7 18411985758768000067
17913733 40 18338521953465560425
19611394 137 18189059698890361290
20721686 56 18262226734192385621
21756936 100 17560530611559550817
21796203 349 18194425315000275194
21927370 108 18050856516191205682
22440779 20 16325747962067485879
244849 19 17821451244711785435
25147074 1 17988920090016506151
283562 15 17547850111070102295
3298306 158 18337100289542168894
3411729 13 18341061782022556859
3680242 22 18335690668570132496
392239 28 17696497426678961747
394071 54 18272656718684225198
4112364 45 17770810956510663713
460360 51 18262521381871294781
469060 322 17826797242493116999
5104073 3 18267043721121076795
5265222 85 17972318675681793540
5385378 56 18340212980510304684
58083652 198 18336256838958157043

> <PUBCHEM_SHAPE_MULTIPOLES>
643.43
14.44
5.75
2.02
6.13
0.97
-0.92
1.15
-7.62
-13.09
-0.46
3.85
-0.65
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1345.724

> <PUBCHEM_SHAPE_VOLUME>
365.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$