70522858
  -OEChem-04262416283D

 60 61  0     1  0  0  0  0  0999 V2000
   -6.6190    0.4104   -0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -1.8768   -2.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    2.4677   -0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514   -1.9497    1.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9266    0.6848    0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    0.6370   -0.0843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -0.1857   -1.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3758   -0.4335    1.1024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -0.7268   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    1.1241    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.7564   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    1.1229   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386    0.6755    0.9468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2621    2.0967    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364    0.2090    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.8353   -1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -0.2296   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1897   -0.7634    2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6315   -0.8925    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -1.0381   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -0.5867   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -1.4874    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    0.7410   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    1.1683   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   -1.0602    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.2676    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    3.3226   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -3.2875    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128    1.1818    2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -1.1443   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -1.4086    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    0.5078    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    2.1601    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -1.7862   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -0.1670   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    1.8544   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    1.4273   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   -0.0069    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2099    2.2173    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    2.3395    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663    2.8457    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.8444   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5357   -0.0486    3.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529   -1.7639    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1569   -0.7531    3.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6943   -1.9787    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7074   -0.6438   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4612   -0.4185    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.1161   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -2.5075    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    1.4124   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067    4.3179   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358    3.4267   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.0088   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -3.8557    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -3.7649    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -3.3364    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    2.0614    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    0.4067    2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493    1.4735    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  3  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  2  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70522858

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.27
11 0.3
12 0.3
13 0.33
15 0.57
16 0.62
17 -0.14
18 0.3
19 0.3
2 -0.57
20 -0.18
21 0.03
22 -0.15
23 -0.15
24 0.08
25 0.08
26 0.08
27 0.28
28 0.28
29 0.28
3 -0.36
4 -0.36
42 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
6 -0.81
7 -0.66
8 -0.66
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
6 21 22 23 24 25 26 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
043417EA00000009

> <PUBCHEM_MMFF94_ENERGY>
111.9555

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18131071537023461867
10369192 42 13901908891666441909
106641 1 17775007912758157487
10939801 23 18060697321290156688
12596602 18 18260553312176662361
12616971 3 18342168960414837710
13533116 47 18040999527364696166
13782708 43 16443066092783049779
14251764 18 18272931639614350885
14294032 229 16773507884282696271
14849402 71 16916783028785568473
15183329 4 16558746806685116897
15188451 53 15863786197029612900
15348495 7 17968098654704439936
15419008 91 16733531828241613717
15510800 12 15719975557159472795
1577012 14 17846208969182388590
16126227 98 16988842813108889415
16994733 274 15698008392931873579
18222031 100 14201405971208479510
20281389 69 17847061068902508401
21781055 127 16916801656301472942
22033318 11 18196667202457047264
22224240 67 17989489624065251319
23559900 14 12685393897487129575
29717793 49 10665228121289982786
312425 54 17895198779009632659
3383291 50 16081380682823814513
3663271 9 18412543193371094027
3680242 22 18343584023606588712
397830 11 17531530996202382581
44249763 50 14548434934767779790
5104073 3 18342729750216525490
5385378 56 16773520966711147934
57307002 182 18336264639067328260
5758199 1 16773802489696993015
59682541 35 17989211478004654083
86090 222 16733552598593070522
9689198 14 13830139378053728051
9980921 177 16988267700647519202

> <PUBCHEM_SHAPE_MULTIPOLES>
552.52
24.89
2.5
1.91
20.02
0.37
-0.33
-0.84
-15.52
-5.12
-0.3
0.8
-0.41
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1136.345

> <PUBCHEM_SHAPE_VOLUME>
318.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$