69707850
  -OEChem-04162409443D

 71 73  0     1  0  0  0  0  0999 V2000
    6.0634    2.6177    1.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    0.0922    0.6211 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.0453   -1.4688    1.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -2.3053   -0.9961 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -1.2017   -2.5431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -1.0342    1.2917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8808    0.4242    0.7956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8866   -1.9026    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856    0.9459    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -1.2844    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.6656    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    0.6483    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.8209    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    0.6122   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150    0.1308   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009    0.6956    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    1.4004   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1880    0.2383   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -1.3639   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -2.2427    2.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5857    0.7428   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6276    0.2678   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428   -0.3178   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166   -0.2777   -1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0139    0.7923   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    0.6539    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477   -2.1651   -2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    0.7548   -1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.6747    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    1.7249   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878    3.6338    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -1.0106    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    1.0514    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095   -2.0395   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -2.9032    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    1.0078    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    1.9689    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -1.9268    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -1.3154    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -1.8326   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -2.6609    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465    1.7418    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589    0.4359    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    0.1682    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -0.6409    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    0.0732   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350    0.4151   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793   -0.9621   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0583    1.7918    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3834    0.3934    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    1.4896   -2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    1.9695   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2004   -0.8583   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9279    0.5824   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -2.4107    3.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730   -1.7189    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -3.2248    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8553    0.3867    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5793    1.8388   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6521   -0.8279   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3518    0.6076   -2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3339    0.4455   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7428    0.4400   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0306    1.8869   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    0.6377    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -2.9062   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.8156   -2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322    2.4883   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185    4.2976    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932    4.2450    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9723    3.2140    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  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 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 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  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 17  2  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 23  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 29  2  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 30  2  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69707850

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.27
12 0.27
13 0.37
14 -0.29
17 -0.3
19 0.41
2 -0.81
20 0.37
24 0.31
26 -0.15
27 0.47
28 -0.15
29 0.08
3 -0.84
30 -0.15
31 0.28
4 -0.62
46 0.15
5 -0.62
51 0.15
52 0.15
65 0.15
66 0.15
67 0.15
68 0.15
7 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 17 hydrophobe
1 2 cation
1 25 hydrophobe
3 3 4 19 cation
3 4 5 27 cation
5 15 16 18 21 22 hydrophobe
6 2 6 7 8 9 10 rings
6 23 24 26 28 29 30 rings
6 4 5 19 23 24 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0427A84A00000001

> <PUBCHEM_MMFF94_ENERGY>
89.4426

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.922

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 47 7997694225327368677
11135609 127 18131630110879995168
11211813 74 18409727374706074977
11607047 191 18115298012785524344
11638347 137 8718827605221932661
13617811 41 17346595275009322992
13782708 43 14189281626893649041
15183329 4 17458635497348157909
15840311 113 16950564342485998975
1754908 1 11602834476144230565
1818759 1 16558747928631689823
20578428 11 14548443774638884458
20812841 46 12107786307005333269
21360443 126 18343580755374477327
21781051 124 13758071922349019189
21792934 111 17458054941674800897
23522609 53 16342327737887308299
23576562 1 18337391664956677245
34797466 226 18130792239231056681
3633792 109 18411704279596237169
394071 54 18339935891133534352
437795 160 14057014828381222777
5470011 282 17989486325656598301
60111433 81 17460333254601921036
6201460 15 11739957804848960276

> <PUBCHEM_SHAPE_MULTIPOLES>
612.17
30.33
2.59
1.98
99.84
0.53
0.75
18.73
12.03
-6.5
-0.82
-3.06
-0.58
2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1253.78

> <PUBCHEM_SHAPE_VOLUME>
350.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$