59052285
  -OEChem-04192421003D

 69 71  0     1  0  0  0  0  0999 V2000
   -6.2665    1.4255   -1.2651 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -0.8747   -2.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -3.6634    1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -1.2458   -1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -3.1429    0.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889    3.6384    0.4379 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5095    0.8509   -0.8404 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    2.8203    0.8946 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9471    1.6906    1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    2.2688    2.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    3.6928    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973    2.2870   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    1.3668    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    4.9737    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    1.6456   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810   -0.3591   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    1.2030   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -1.0885   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    1.9547    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448    0.2435   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -0.8238   -1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -2.0432   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482   -0.1707   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -2.7334    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -1.5137   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -2.4686   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    0.4472   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -1.1866    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3139    0.0493    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086   -1.5844    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2324   -0.9666    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -3.8735    1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395   -0.2558   -2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -2.5633    1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    3.3910    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    0.8115    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    1.3685    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    2.2437    3.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045    1.6835    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    4.3799    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105    4.0003    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    1.7837   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    3.1278   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    1.9252    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    0.5460    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    4.9260   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    5.5567   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    5.5250    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    2.7144   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639    1.4723   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    3.0205    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449    1.9004    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    1.5707    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808   -0.2812   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -0.0834   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -2.2039    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -1.6779    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2666    0.5306    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450   -2.3753    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1216   -1.2763    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -2.9736    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247   -4.2620    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -4.6442    2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -0.5604   -3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.7285   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829   -0.1688   -3.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249   -3.2097    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385   -2.4910    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506   -1.5723    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 32  1  0  0  0  0
  4 25  1  0  0  0  0
  4 33  1  0  0  0  0
  5 26  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 21 55  1  0  0  0  0
 22 24  2  0  0  0  0
 22 56  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59052285

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
142
214
45
223
150
218
26
96
34
143
173
121
27
119
99
166
188
192
191
183
162
32
179
137
66
116
52
193
93
211
122
94
141
182
25
78
215
147
40
199
187
64
153
172
106
181
15
98
53
87
185
213
177
203
108
14
46
149
165
224
210
31
84
114
44
189
12
47
33
198
212
220
21
110
60
38
50
11
16
156
145
42
30
74
195
82
146
170
194
8
174
131
217
97
204
151
76
227
68
219
19
51
49
128
37
123
29
92
133
135
118
43
168
22
225
109
41
205
132
17
202
62
169
159
124
70
136
167
152
18
130
176
115
100
190
171
226
90
13
134
196
28
6
120
180
65
154
91
140
72
216
79
184
107
148
75
80
186
54
71
89
20
101
207
209
206
105
88
48
67
59
57
126
157
23
175
73
35
56
139
102
81
2
127
178
201
104
229
83
63
39
77
208
160
113
125
10
222
1
85
86
144
221
117
161
155
163
61
58
111
69
36
158
197
24
200
95
228
129
112
103
9
138
4
164
55
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.19
11 0.27
13 0.3
14 0.27
15 0.44
16 0.54
17 -0.28
18 0.09
19 0.14
2 -0.57
20 -0.18
21 -0.15
22 -0.15
23 0.03
24 0.08
25 0.08
26 0.08
27 0.19
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 0.28
33 0.28
34 0.28
4 -0.36
5 -0.36
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.81
60 0.15
7 -0.66
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
5 6 8 9 10 11 rings
6 18 21 22 24 25 26 rings
6 23 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
038510FD00000003

> <PUBCHEM_MMFF94_ENERGY>
118.046

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17489878129026561593
10169797 241 18339657701685453019
11421498 54 18050005485648617506
12107698 1 18201722808581818403
131258 43 17910975556327021086
133893 2 17839699847656361588
13540713 5 17630587106850233551
13583140 156 18192412096551463511
13751561 76 18261395572079410682
14787075 74 18263096435015954998
14955137 171 17844821286718554364
15721738 202 17703797989447931490
15927050 60 18125722541729627958
16114785 44 16978422968755917288
21703447 108 18411415086378900081
21792965 270 18336537318794529792
22223350 30 17968948603074220699
23559900 14 17967820440267459357
244849 19 17969479564553644445
249999 5 18341612663345145552
3178227 256 18411979200405491896
3411729 13 18201719608304045341
394071 54 17918272052156664140
4093350 32 17346891056263308327
437795 51 18341624753830616732
5104073 3 18271817796314224465
56638632 33 17318433303029652299
6669772 16 18338233885508237602
9896288 288 17404008229238838450

> <PUBCHEM_SHAPE_MULTIPOLES>
658.99
15.31
5.23
2.11
30.07
1.8
0.35
-0.24
-3.53
-9.9
-2.87
-1.91
-0.52
2.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1382.527

> <PUBCHEM_SHAPE_VOLUME>
377.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$