146152988
  -OEChem-07222402343D

 55 59  0     0  0  0  0  0  0999 V2000
   -2.6147    0.8895    1.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    0.9241   -1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    1.3991    0.2412 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    1.6389   -0.9304 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203    2.1183    0.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    0.5589    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414    0.8404   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -0.9595    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -1.0159   -1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292   -1.5085    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434    0.4761   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -0.0127    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -1.3252   -1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -1.8085    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097   -1.8551   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.4940   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    0.7731    2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    1.6534    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559    1.1350   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    1.1074    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    0.8090   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    0.8299   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080   -0.3813    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910   -1.4931   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -2.6642    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3337   -3.6235    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855    1.8977    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -1.2247    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -1.2663   -2.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192   -2.1077    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    1.0914   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3776    0.6934   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1548    0.2085    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469    0.2432    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -2.3926   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -0.7876   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -1.6082    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641   -2.8748    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0453   -1.6638   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227   -2.9238   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    2.5391   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437    1.3101   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -0.2752    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    1.0813    3.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    2.7095    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    1.5028    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    0.3345    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    2.0793    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570    1.5440   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210   -0.1649   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -0.7522    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164   -0.1183    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069   -1.1224   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849   -1.7954   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700   -4.4743    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  3  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152988

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
16 0.3
17 0.28
18 0.3
19 0.57
2 -0.57
20 0.06
21 0.09
22 0.23
23 0.09
24 0.2
25 -0.2
26 -0.18
3 -0.66
4 -0.21
5 -0.21
55 0.18
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
6 1 3 6 16 17 18 rings
6 6 7 8 10 12 14 rings
6 6 7 8 9 11 13 rings
6 7 9 10 11 12 15 rings
6 8 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
08B61E1C00000001

> <PUBCHEM_MMFF94_ENERGY>
59.1556

> <PUBCHEM_FEATURE_SELFOVERLAP>
53.019

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16915111603090777032
10319926 262 16629412346325381124
11045977 3 13686303503678613117
11315181 36 18059582437388741768
12107183 9 18051702049053939112
12236239 1 18412831295524416665
12596602 18 17775284972244614256
12633257 1 16845298275461929026
12788726 201 17489319572180404504
12839892 36 17489308547257844454
13167823 11 18411139130376707028
13533116 47 18410576193613935018
1361 4 18263084477505788578
14341114 328 17346609585734720964
14848178 5 18409725149886258698
15163728 17 12324240516856306728
15183329 4 12613017402212258664
15348495 7 11959732685638053380
15685185 35 17265528528093324288
15880784 105 18410015425219167432
16728300 4 18272083877405830135
17349148 13 17917437561386057292
17857418 61 18340768157358871342
17870717 6 16370731421867663465
1813 80 18129114461865820461
18927931 339 17059792094983755429
19315092 285 18341892966517990680
19377110 9 17775279487587201376
19958102 18 17967811673548624443
200 152 18410015476331877193
20028762 73 18270397188573706430
20511986 3 18341884216931285860
21033648 29 14405188330923911336
21033650 10 16009306488188855732
21049683 118 15622321198592363219
21304303 282 17341534042735869121
220451 1 18341622541880566364
22061861 79 17821728325863241974
22393880 68 17677041348696193990
22849339 104 15213599917397864168
23198884 109 14779538032651843957
23559900 14 18408878559865731416
23569914 152 17104208851388974062
23569914 2 11525409984640329458
2748736 6 9510585889850855998
2838139 119 9583257019032743363
3004659 81 18187363216972444650
34797466 226 16153720846717457252
3886686 26 16693877653581059134
392239 28 16558745724158348026
397830 11 11887661931377089036
4015057 19 17968101992153342704
4017518 198 14437509227849921266
404807 14 18118123563624927890
5104073 3 18060422387516599584
531348 171 18262797346309888989
7237137 82 12973901341398987041

> <PUBCHEM_SHAPE_MULTIPOLES>
508.39
15.92
2.78
1.68
21.27
1.96
-0.3
10.1
0.95
4.46
-0.45
-1.45
-0.21
-1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1083.286

> <PUBCHEM_SHAPE_VOLUME>
274.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
