67195705
  -OEChem-04262405363D

 70 73  0     1  0  0  0  0  0999 V2000
   -2.0965   -4.7257    0.1371 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154   -0.9700   -0.3500 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5078    1.1960   -0.1847 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6648    0.2820   -1.9615 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309   -1.0841    1.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985    2.9246    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    2.5483    1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366   -0.0329   -0.3592 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    1.5425   -0.6039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970    1.1417   -0.5942 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    0.9156   -0.6602 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4118    0.0043   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649   -1.2518   -0.1630 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6444   -1.3956   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948    1.8289    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.2584   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   -0.7994   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -0.5215   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    0.7872   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    2.4502    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    1.7740   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    2.0507    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956   -1.6122   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    1.2486    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    3.3788    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    3.3230   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    0.5334   -1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -1.9853    1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    1.2553   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   -2.2910   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    0.1496    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620    0.1630    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -3.0373    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -0.9425    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -1.2812    2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -3.3432   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -0.9361    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -3.7163    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7084    0.1700   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    1.5128   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751    0.4774   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810   -0.2534   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667   -2.1275   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436   -2.0274   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -1.8272    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5091    2.2375    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3659    1.3151    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233   -1.8995    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -1.8267   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    3.4934    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    2.8140   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    4.2891    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    3.6878    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    2.8799    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    3.8957   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    2.7660   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    4.0531   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    1.2739   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    0.1161   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -0.2455   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525    2.1065   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    0.1389    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.0268   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -3.3434    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -1.7896    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -1.5866    3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -0.1967    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -1.5200    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -3.8738   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6076   -1.7947    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 39  1  0  0  0  0
  4 39  1  0  0  0  0
  5 13  1  0  0  0  0
  5 48  1  0  0  0  0
  6 15  1  0  0  0  0
  6 50  1  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  2  0  0  0  0
  9 21  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 51  1  0  0  0  0
 23 28  2  0  0  0  0
 23 30  1  0  0  0  0
 24 29  2  0  0  0  0
 24 31  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 33  1  0  0  0  0
 28 35  1  0  0  0  0
 29 32  1  0  0  0  0
 29 61  1  0  0  0  0
 30 36  2  0  0  0  0
 30 63  1  0  0  0  0
 31 34  2  0  0  0  0
 31 62  1  0  0  0  0
 32 37  2  0  0  0  0
 32 39  1  0  0  0  0
 33 38  2  0  0  0  0
 33 64  1  0  0  0  0
 34 37  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 38  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67195705

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 -0.48
11 0.37
13 0.28
14 0.37
15 0.28
16 0.41
17 -0.15
19 0.12
2 -0.34
20 0.2
21 0.16
22 0.57
24 -0.14
27 0.3
28 -0.14
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.14
33 -0.15
34 -0.15
35 0.14
36 -0.15
37 -0.15
38 0.19
39 1.16
4 -0.34
48 0.4
49 0.15
5 -0.68
50 0.4
51 0.15
6 -0.68
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
69 0.15
7 -0.57
70 0.15
8 -0.84
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
3 20 25 26 hydrophobe
3 8 9 16 cation
5 8 11 12 13 14 rings
6 23 28 30 33 36 38 rings
6 24 29 31 32 34 37 rings
6 9 16 17 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0401533900000001

> <PUBCHEM_MMFF94_ENERGY>
155.8668

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 18265028367647037160
1100329 8 18338801237808502773
11007060 377 18261406546248579872
11135926 11 18335419024863194117
11421498 54 17274263821034808339
11578080 2 17344616270365040490
13150687 139 18410578370318939575
13692114 37 18271515460143371038
13811026 1 18409730698424790491
14068700 675 18131348622786813081
14117953 113 18333735697972560557
14394314 77 18340493270978739185
15131766 46 15649334275911156350
15297060 5 18202286905524350619
15361156 5 18043826475408473356
15849732 13 17821732745205196454
15890870 6 18408321082539330911
18681886 176 18408038524471147865
20028762 73 18272653406974523894
21133410 90 17130715066257607931
23559900 14 18261674882667475065
23569917 315 18339366249821915574
23569943 247 17480596945329051926
3383291 50 18342175545054012650
392239 28 18341909488471584601
4258327 124 17750531718408277252
463206 1 18342455989675935199
484989 97 18264209296098789195
5085150 59 18410289185944042995
57527295 17 18197475357274509781
59755656 520 18260543441825247727
6009941 240 17168151164934853098
6086070 43 17202768253859211762
6371009 1 18410579469988562836
9896288 288 17914622661158231145

> <PUBCHEM_SHAPE_MULTIPOLES>
740.96
17.84
4.16
1.43
12.22
1.89
-0.23
-3.48
2.2
-1.86
-0.43
-0.72
0.17
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1608.227

> <PUBCHEM_SHAPE_VOLUME>
409.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$