70249484
  -OEChem-04242407413D

 69 72  0     1  0  0  0  0  0999 V2000
    0.2160   -1.3595    1.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -0.3765   -1.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    2.8613   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -2.2395   -1.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -1.3414   -3.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    0.0225   -0.9466 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847   -0.6014    0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -2.8758    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -1.5200    1.2944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9347   -3.0866    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568   -4.0096    1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -4.4585   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -5.3800    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -5.5824    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.3349    0.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5998    0.9965    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -0.2360   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    2.0518    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    0.1588   -2.1682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2455    2.9327   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    1.0891   -1.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    2.1396    1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    0.5731   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -1.1964   -2.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605    3.9014   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    3.1085    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    1.0270    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    3.9894   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -0.4281   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.2739    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    2.0092    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387    0.4547    2.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    3.8010   -1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609    2.2012    2.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838    1.4348    3.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -2.9123   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -1.5065    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -2.9814    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3354   -2.3485   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -3.9061    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -3.9680    2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -4.5066   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -4.5990   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -6.1655    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -5.4810   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -6.5448    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -5.6251    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -0.4878    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    0.8229    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    1.3904    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -1.8647    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    0.0246   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    0.5719   -2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    2.0834   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    1.2208   -2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998    1.4578    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    4.6187   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134    3.1764    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220    4.7432   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -1.0299   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274   -1.2730    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    2.6147    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -0.1416    2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -3.0905   -2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    3.6079   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    4.8300   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    3.6624   -2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.9568    3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    1.6005    4.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 51  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 33  1  0  0  0  0
  4 24  1  0  0  0  0
  4 64  1  0  0  0  0
  5 24  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 52  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 61  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  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 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  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
 15 16  1  0  0  0  0
 15 17  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
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 53  1  0  0  0  0
 20 25  2  0  0  0  0
 21 23  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 26  1  0  0  0  0
 22 56  1  0  0  0  0
 23 27  1  0  0  0  0
 23 29  2  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  2  0  0  0  0
 26 58  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 31 34  1  0  0  0  0
 31 62  1  0  0  0  0
 32 35  1  0  0  0  0
 32 63  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  2  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70249484

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
121
68
124
5
108
184
167
197
41
174
185
94
123
247
175
229
205
162
210
157
104
115
223
62
245
60
17
180
120
61
20
226
172
69
187
44
195
233
38
46
149
11
13
241
224
85
47
117
59
52
163
42
215
249
170
225
26
228
148
201
39
209
202
30
105
127
166
153
129
179
242
114
250
203
99
89
24
246
146
213
214
135
189
142
219
204
221
12
66
101
145
65
139
244
35
111
239
217
240
190
248
237
98
232
43
19
88
136
243
130
118
159
198
160
77
96
119
87
29
81
86
141
57
71
191
152
206
186
112
10
50
234
107
131
72
122
128
144
7
95
154
156
8
76
126
171
91
164
100
169
138
181
236
151
150
220
188
207
37
49
79
40
18
183
168
74
132
125
78
75
113
199
82
16
173
155
212
15
45
227
222
208
133
116
92
109
137
102
48
231
70
143
51
147
73
110
58
32
54
80
103
235
3
177
83
158
211
200
31
161
93
28
97
64
23
25
165
63
21
194
4
27
14
238
230
55
33
53
84
106
192
2
196
36
218
134
182
176
193
22
6
67
216
34
9
140
178
56
90

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.68
15 0.06
16 0.14
17 0.57
18 -0.14
19 0.36
2 -0.57
20 0.08
21 0.18
22 -0.15
23 -0.18
24 0.66
25 -0.15
26 -0.15
28 -0.15
29 -0.3
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 0.28
34 -0.15
35 -0.15
4 -0.65
5 -0.57
51 0.4
52 0.37
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.27
62 0.15
63 0.15
64 0.5
68 0.15
69 0.15
7 0.03
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 4 5 24 anion
5 7 23 27 29 30 rings
6 18 20 22 25 26 28 rings
6 27 30 31 32 34 35 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042FEC0C00000001

> <PUBCHEM_MMFF94_ENERGY>
80.1048

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.203

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18337940268875265545
11582403 64 18057309605061601501
12160290 23 18050045243849354907
12422481 6 18058464247686265177
12677640 9 18339354141807928867
12758862 11 17907054749369662166
12788726 201 17900572221452728231
140371 6 18267028439194667325
14068700 675 17755290507632729394
14468879 13 17846770828050605696
14705955 166 18201156645470627544
15775530 1 18057629648977031799
17974551 9 18341881962617086202
19304152 47 17769068470893039976
20600515 1 17975113651022939637
21033648 29 18267018354269643016
21304303 282 18266719360537348927
24893989 43 14942339476951253737
3187 122 18126564763219925065
35225 105 18261122850198692848
376196 1 17773294791056782104
4066623 53 17614262782995175623
484985 159 17392429491318681016
5265222 85 17973184858862940806
613672 6 17907576183146286742
6669772 16 18126283034692645627
86090 222 18053691104269275137

> <PUBCHEM_SHAPE_MULTIPOLES>
680.97
8.51
7.17
2.87
6.06
5.76
1.09
-3.47
-4.24
-13.35
-1.19
3.44
-0.16
1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1455.157

> <PUBCHEM_SHAPE_VOLUME>
375

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$