55668631
  -OEChem-04262413323D

 54 57  0     1  0  0  0  0  0999 V2000
    5.4670    0.2505    1.3248 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    3.6175    0.3185 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -3.0780    0.8883 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526   -0.0975    2.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493    0.9187    1.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -0.0009   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8604   -2.4176   -0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    1.1386    0.3833 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3172    2.2330    0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    1.0520    0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    1.7130   -0.1344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4023    2.0822   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328    0.6523    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692    2.5005   -1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    1.4296   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937    1.1973   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -1.2206    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404   -1.3157   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -2.2878    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    2.1376    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -2.4782   -1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124   -3.4503   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689   -3.5456   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    1.4053    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    2.7505    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390    0.4235    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003   -0.8758    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0926    0.7678   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152   -1.8310    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1074   -0.1876   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8687   -1.4869   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1170   -1.9963   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    2.6098    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    2.8988   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    1.2304   -2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454    0.4605    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -0.2875   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    2.6929   -2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    3.4405   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    1.7979   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114    0.5278   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    3.1849    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232   -0.4975   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654   -2.2348    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.5524   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -4.2810    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -4.4506   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894    3.2722    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -1.1674    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3107    1.7647   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0555    0.1462   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7868   -2.8619   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0314   -1.6955   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5736   -1.2170   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 29  1  0  0  0  0
  6 16  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 42  1  0  0  0  0
 10 20  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55668631

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.45
10 -0.57
11 0.06
13 0.36
15 0.36
16 0.57
17 -0.01
18 -0.15
19 -0.15
2 -0.08
20 0.44
21 -0.15
22 -0.15
23 -0.15
24 0.17
25 -0.11
26 0.05
27 -0.15
28 -0.15
29 0.19
3 -0.19
30 -0.15
31 0.08
32 0.28
4 -0.65
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
6 -0.57
7 -0.36
8 -0.85
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
5 2 10 20 24 25 rings
6 17 18 19 21 22 23 rings
6 26 27 28 29 30 31 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
5

> <PUBCHEM_CONFORMER_ID>
03516F9700000001

> <PUBCHEM_MMFF94_ENERGY>
71.3718

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 112 8214140759353994877
10677351 27 18115608031408105987
11204353 107 17614576159965352852
11399510 152 17702931549159330744
11443803 9 18042411404366363436
117089 54 18340496581517393751
11963148 33 18339921640252932031
12013929 94 18412265056644301216
12661589 4 18272380750303767198
13533116 47 18411139143240808744
1361 4 18411703175288098676
13782708 43 18130787841258729757
14211702 104 18411423890512691359
14251740 57 18411139092006656108
14251757 52 9151175346385892607
14347332 77 18335422335576656301
14556957 393 14635150062460169815
14931854 50 17968368027507977827
15001296 14 18040994089477287354
15183329 4 17894914022646135659
15352257 5 18412266099303255362
15510800 12 18188219779544017835
16126227 98 8574712408608656055
1768 124 18412259541188725438
18393751 57 11095898073089962341
20028762 73 18334855000619770922
2026 5 18270115864342831679
20281389 69 10447932771757997497
20721686 56 18411139156463593595
21130935 74 18201439134149478544
21197605 99 18342455933446202062
21424621 283 10735868474340463668
21792938 703 18260561030349015690
21814621 53 17702372962713275432
22149856 69 18201446856695959993
23522609 53 18122097340636222353
23569943 247 17833552297926164402
3004659 81 18040431118455289105
3383291 50 18334294297198399315
373842 8 18411704283348190879
4046055 25 18259707787514318421
439807 62 18188208814682024897
5104073 3 17988648436844336337
5718773 13 18412544310542398261
6057620 51 18336274517877504156
6698420 124 17839177407846175433
9831232 110 18336263440591721846

> <PUBCHEM_SHAPE_MULTIPOLES>
620.55
25.67
4.36
1.29
24.96
1.3
0.2
23.04
-1.46
-0.34
-0.78
-2.56
-0.1
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1313.266

> <PUBCHEM_SHAPE_VOLUME>
350.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$