447288
  -OEChem-04242417173D

 70 74  0     1  0  0  0  0  0999 V2000
    3.3652    3.9835   -2.5488 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.3780    2.8934   -4.0645 S   0  5  0  0  0  0  0  0  0  0  0  0
    1.0793   -2.9820   -0.1064 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.0728   -2.1632   -2.9326 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1915   -1.3895    1.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    0.9068   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740   -3.7136    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071   -1.5888   -1.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -3.1385    0.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -0.5486   -2.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -0.1980   -0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -2.6981   -1.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711    0.9132    0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -4.4920   -0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -1.9666    0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -2.5139   -4.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -2.7309   -3.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306    1.4147   -0.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844    1.4018    1.5796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    0.5720    0.9887 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245    0.3088    3.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955   -0.5842    2.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -1.1272    4.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951    2.7750    0.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    4.6786    0.9977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -2.8138    0.0442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7849   -1.4677   -0.3559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4633   -2.4751    1.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861    2.4537   -0.4402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1351   -0.8599    0.9914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2409    1.9343    0.2779 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0065    1.2162    0.9950 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8322    0.9352    1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -2.0072    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    1.3888   -1.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1681    2.8505   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230    2.3948   -2.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    0.0821    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    0.1026   -2.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049   -0.0916    3.3442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8066    1.1570    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    1.4007    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252    2.4761    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    3.3105    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -3.2811   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201   -0.8817   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -3.3151    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    3.3420    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -1.1557    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    2.7384    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    2.1137    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    0.5374   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    1.2269    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -1.4750    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -1.3164    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    1.8856   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    0.2840   -3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -0.5499   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -4.5496    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -0.6955   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    0.7859    3.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -1.3457    2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    0.5169    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    2.9409    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621   -1.3180    4.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -0.7777    5.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -5.1963   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745    5.2867    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    5.1240    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -3.4333   -4.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 28  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 35  1  0  0  0  0
  7 26  1  0  0  0  0
  7 59  1  0  0  0  0
  8 27  1  0  0  0  0
  8 60  1  0  0  0  0
  9 34  1  0  0  0  0
 10 39  1  0  0  0  0
 11 38  2  0  0  0  0
 13 42  2  0  0  0  0
 14 67  1  0  0  0  0
 16 70  1  0  0  0  0
 18 29  1  0  0  0  0
 18 32  1  0  0  0  0
 18 52  1  0  0  0  0
 19 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 53  1  0  0  0  0
 20 30  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 33  2  0  0  0  0
 21 40  1  0  0  0  0
 22 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 62  1  0  0  0  0
 23 40  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 42  1  0  0  0  0
 24 44  2  0  0  0  0
 25 44  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 30  1  0  0  0  0
 27 46  1  0  0  0  0
 28 34  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 36  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 32 51  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
 35 37  1  0  0  0  0
 35 39  1  0  0  0  0
 35 56  1  0  0  0  0
 36 37  2  0  0  0  0
 39 57  1  0  0  0  0
 39 58  1  0  0  0  0
 40 61  1  0  0  0  0
 41 43  2  0  0  0  0
 41 63  1  0  0  0  0
 43 44  1  0  0  0  0
 43 64  1  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
447288

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
177
125
214
100
130
101
29
166
99
123
20
103
145
15
87
128
171
170
212
194
174
16
40
147
149
133
74
136
38
168
109
195
41
135
90
2
8
152
30
178
127
164
126
18
102
95
153
28
51
138
12
206
73
180
179
22
39
62
43
59
5
10
189
199
203
148
217
197
60
45
47
196
85
84
75
134
89
118
112
137
202
129
63
159
124
55
24
66
115
173
119
33
80
155
6
50
140
184
117
69
91
122
146
106
46
169
156
120
37
204
3
34
157
114
35
72
198
110
93
76
68
142
144
96
172
183
17
132
154
215
201
36
65
190
92
94
54
42
181
52
27
143
167
209
186
193
86
14
175
7
97
77
4
49
111
116
213
64
98
188
165
44
26
192
161
104
57
58
139
121
32
88
105
205
210
162
19
191
211
21
207
25
182
23
56
163
113
160
185
71
48
176
131
200
70
53
9
158
216
107
83
31
82
81
151
108
61
208
13
141
78
67
187
150
11
79

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.95
10 -0.55
11 -0.57
12 -0.54
13 -0.57
14 -0.77
15 -0.7
16 -0.77
17 -0.7
18 -0.9
19 -0.82
2 -0.95
20 -0.47
21 -0.7
22 -0.73
23 -0.99
24 -0.66
25 -0.85
26 0.28
27 0.28
28 0.28
29 0.41
3 1.51
30 0.58
31 0.65
32 0.39
33 0.44
34 0.28
35 0.42
36 -0.19
37 -0.19
38 0.57
39 0.28
4 1.51
40 0.82
41 -0.04
42 0.84
43 -0.14
44 0.49
5 -0.56
52 0.36
53 0.4
59 0.4
6 -0.56
60 0.4
62 0.37
63 0.15
64 0.15
65 0.36
66 0.36
67 0.5
68 0.4
69 0.4
7 -0.68
70 0.5
8 -0.68
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 11 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 cation
1 18 donor
1 19 donor
1 22 donor
1 23 cation
1 23 donor
1 24 donor
1 25 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
3 19 21 33 cation
5 5 26 27 28 30 rings
6 18 19 29 31 32 33 rings
6 20 24 41 42 43 44 rings
6 21 22 32 33 38 40 rings
6 6 29 31 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0006D33800000001

> <PUBCHEM_MMFF94_ENERGY>
83.3195

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.187

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 18195240014931243006
11421498 54 17177447746021508136
11513181 2 18130220442025548015
12128747 34 17773600416776769420
12156800 1 18262820479399085550
12166972 35 17751911656892848411
12422481 6 18340474561705097850
12633257 1 18187077360533025673
12788726 201 17977119168890697913
131258 38 16964339341490965530
13642711 20 16558742429744469635
13726171 33 17838090282851060809
17818456 19 18336264651645924777
20764821 26 18266765595691309593
21133410 230 17469315942647016818
22121540 332 18058443210757094304
22440779 20 15864617376581194118
3493558 16 18270679766449125219
35225 105 17699858624106301460
508706 21 18342740727889060547

> <PUBCHEM_SHAPE_MULTIPOLES>
804.75
10.76
5.58
4.19
5.6
1.26
1.91
1.25
-8.17
1.44
2.16
-4.53
-0.5
-3.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1659.741

> <PUBCHEM_SHAPE_VOLUME>
464.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$