69924197
  -OEChem-05112407453D

 65 68  0     0  0  0  0  0  0999 V2000
   -6.4963    2.3521    0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356   -1.4110   -0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -1.0805   -1.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -1.1469    0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    2.5483   -1.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -2.1422   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -2.3523   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -1.4656    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -2.2365   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -2.1756    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -2.9622   -1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -1.7428    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.4996   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523   -1.0003    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    0.7155   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    1.3029   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -0.5746    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    0.6660    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    0.3484    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2922   -1.6613   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4296    1.0363    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5008   -0.9734   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168   -1.2068    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    1.2344    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5696    0.3755    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    2.5968   -2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    3.7834   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886   -0.6419    2.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    0.5803    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524    3.1546    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439    4.5788    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -3.1734   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225   -3.0496   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -0.4151    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -1.4615    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -2.7790   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -1.2346   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -1.6334    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -3.1697    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -4.0118   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -2.9637   -2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767   -1.6639   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -0.4661   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -1.4975    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -2.8222    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    1.1986   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    0.8689    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534   -2.7116   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3895   -1.4900   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -2.1651    2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    2.1877    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5356    0.8662    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    1.8771   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980    2.3614   -3.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081    3.5871   -2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    3.7641   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    3.9437    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    4.6495   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471   -1.1594    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    1.0221    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6052    2.8108   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4045    3.1265    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7714    4.9750    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848    4.6213   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6589    5.2260   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 30  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 42  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 43  1  0  0  0  0
  4 13  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  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 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 28  1  0  0  0  0
 23 50  1  0  0  0  0
 24 29  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69924197

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
178
167
35
133
49
202
30
194
188
234
109
140
185
61
112
53
229
168
236
101
171
37
200
237
94
65
143
120
98
195
46
227
203
59
212
28
216
172
103
52
129
153
223
179
58
150
44
118
184
182
60
214
82
228
156
26
113
164
175
180
38
152
71
176
130
141
217
181
77
119
173
105
66
111
218
97
232
183
67
157
106
221
208
68
177
76
163
83
219
211
64
146
56
144
199
110
116
102
128
62
148
34
238
138
230
84
107
117
155
166
50
6
151
193
125
198
204
12
186
222
41
54
95
92
196
47
55
149
8
191
192
89
147
78
27
169
32
209
74
239
85
70
9
159
43
104
197
213
187
224
39
233
190
96
11
15
69
160
51
5
205
170
22
36
88
235
142
189
124
115
207
42
135
220
225
45
145
127
210
123
132
126
91
114
33
40
206
154
75
121
31
158
93
7
201
86
108
165
72
226
122
87
161
90
19
162
231
79
99
24
57
23
80
48
14
137
131
63
29
16
134
81
100
13
3
25
17
136
215
21
174
73
20
139
18
2
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.36
12 0.41
13 0.41
14 -0.14
15 -0.15
16 0.1
17 0.31
19 -0.15
2 -0.9
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.37
27 0.37
28 -0.15
29 -0.15
3 -0.87
30 0.28
4 -0.62
42 0.36
43 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.84
50 0.15
51 0.15
52 0.15
59 0.15
6 0.27
60 0.15
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 5 cation
3 3 4 13 cation
6 14 19 20 21 22 25 rings
6 17 18 23 24 28 29 rings
6 4 13 15 16 17 18 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
042AF56500000001

> <PUBCHEM_MMFF94_ENERGY>
109.3463

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 18270953541330520569
10939801 23 18264494060340090380
11475781 23 16773518858335567358
117089 54 12686186533638744976
12107183 9 18187637033975682690
12342043 65 15358516581417252226
12975358 362 18125742101649803273
13673619 4 15068611678904937254
13782708 43 10809638038685828731
14294032 229 18059562611792953447
14347424 109 17821722875718366442
14420673 8 10809346638282166547
14598715 104 18059844052989914843
15183329 4 18341058501095135617
15238133 3 18200029681308797314
15392192 104 16081662208607376314
15419008 145 18187916249303599904
19053607 189 18343305833937020129
19302320 297 18335147487856055761
19304144 158 18201998807850143303
20058555 10 18411987945138299805
20775438 99 11743853486452196452
21585481 104 13613978677398417291
21599406 157 12823018582388052265
21647283 7 18187369856733843969
22033318 11 18187082819700774768
22122407 14 18261964049412830193
23522609 53 17677908996799612358
249057 25 18195229221589128190
2748736 6 18342174458294859357
2838139 119 18201431528015663079
312425 54 16950562237382318954
3663271 9 17823136885736224291
3862424 121 10807062982453726537
3918712 181 17988924470129300785
44249763 50 17346590924344796711
44555599 121 18333450971336191513
465052 167 12468359046216972994
5104073 3 17605830542063543714
636775 8 11891327605109134194
6697151 62 12324801409969838247
9555976 147 18041852817260840987

> <PUBCHEM_SHAPE_MULTIPOLES>
612.17
25.84
4.34
1.74
25.68
4.74
0.15
20.04
-8.99
4.55
1.36
-3.93
-0.08
-3.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1302.101

> <PUBCHEM_SHAPE_VOLUME>
339.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$