72677845
  -OEChem-04262421363D

 80 85  0     1  0  0  0  0  0999 V2000
    0.8738    4.9787   -1.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727    2.7262    0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3258    3.5769    0.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401   -0.7295    0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -2.7662    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    1.6839   -0.2769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    3.7099   -0.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613    0.4636    0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957    0.4279    0.0467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    0.1790   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -0.7762   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -0.5214    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    0.4978   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    1.4945   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -2.1908   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -1.9601    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    2.7180   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    2.9712   -0.4608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1755   -4.1469   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -5.1100   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    1.7716    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    3.1633    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -6.5569   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -4.9645    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    3.5946   -1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561   -7.5448   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -5.9551    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    1.6989    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -7.3912    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    0.9859    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009    3.7990    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112    1.6075    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181    2.9943    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.2186    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031   -0.8432    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8957    0.9772   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3697    5.0022    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -2.0215    1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940    2.2375   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -0.3664   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -0.8628   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -0.5498    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    0.0583    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.3731   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    0.7429   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -2.1787   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -2.7898   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -2.3912    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -1.9677    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    3.6610    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -4.2522   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -4.4476    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -4.8788   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    4.7003   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -6.6598   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -6.8153    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -5.1260    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -3.9536    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    3.1435   -2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    3.4882   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -8.5689   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -7.3855   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -5.7035   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -5.8662    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -8.0660   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -7.6905    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -0.0984    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    4.8818    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870    0.9920    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.3446    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    5.3568   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4051    5.2939    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1128    5.4105   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552    5.4274    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -1.8126    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180   -2.3307    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -2.8605    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7224    3.0905   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724    2.3932   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    2.2399   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 71  1  0  0  0  0
  2 28  2  0  0  0  0
  3 33  1  0  0  0  0
  3 37  1  0  0  0  0
  4  9  1  0  0  0  0
  4 35  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 54  1  0  0  0  0
  8 28  1  0  0  0  0
  8 34  1  0  0  0  0
  8 70  1  0  0  0  0
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  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 21  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 26  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 27  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 29  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 29  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 32  2  0  0  0  0
 30 67  1  0  0  0  0
 31 33  2  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72677845

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
10 0.18
13 0.3
14 -0.18
15 0.27
16 0.27
17 -0.33
18 0.48
19 0.27
2 -0.57
22 -0.15
25 0.28
28 0.69
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 0.06
35 -0.04
36 0.11
37 0.28
38 0.18
39 0.18
4 -0.02
5 -0.81
54 0.27
6 -0.66
67 0.15
68 0.15
69 0.15
7 0.03
70 0.37
71 0.4
8 -0.49
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 cation
1 7 cation
1 7 donor
1 8 donor
1 9 acceptor
5 4 9 34 35 36 rings
5 7 14 17 21 22 rings
6 20 23 24 26 27 29 rings
6 21 22 30 31 32 33 rings
6 5 10 11 12 15 16 rings
6 6 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0454F9D500000001

> <PUBCHEM_MMFF94_ENERGY>
88.1033

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18268972293821701018
10940486 97 18262245533486488228
11135926 11 18193552273384090469
11445158 3 17749402459177873253
12107183 9 17979930632998300251
12633046 712 17545586216866174935
12677640 9 18339921631419455403
13757389 114 18410860979451638382
13785724 45 17692543620750642478
13835254 42 17907575088187277514
14790565 3 18338235951699477088
14866123 147 18411976983511237858
15400415 2 18339361846984473881
15927050 60 18410576154511719754
16992752 21 17906181999050935116
18393751 57 18267298725259708896
19301679 30 17835797874278716666
21033648 29 18271798017204401760
21133410 171 17329369338734995874
21583282 1 17314252092723173668
21716022 299 16162648970886317698
22223350 30 18200027489963205000
22956985 138 17329151269515456542
23559900 14 16680340388920234315
3383291 50 18339636738281942722
3411729 13 18052821347311204185
3534868 343 17397833861003942228
4461854 278 18339096938497854179
5309563 4 17834675281650172878
6058803 2 18116153453900815380
6697151 62 17404841035792260039
6700243 42 17911835610542331846
70251023 43 17686616149417378082

> <PUBCHEM_SHAPE_MULTIPOLES>
754.22
13.03
12.29
1.2
18.27
20.56
0.18
-5.61
-4.18
-25.4
1.39
0.66
-0.28
-3.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1623.462

> <PUBCHEM_SHAPE_VOLUME>
414.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$