53053428
  -OEChem-04242410503D

 54 56  0     0  0  0  0  0  0999 V2000
   -5.9936    1.5700    0.1370 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6283    2.9599    0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1979    1.0260    0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -2.0170   -0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399    1.1171   -0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    0.5940    0.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -1.1503    0.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -0.9945    0.9652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    1.0894    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   -0.8645    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    0.2852    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -1.6310    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -1.9108    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184    1.2078   -1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -1.8014    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1286    1.9534   -2.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -2.4241   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -1.1629    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -3.3726   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.5756    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.3148    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -0.8967   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    0.8845    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -0.3269   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7980    0.5636   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989    2.4175    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020    3.1450   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    0.9969   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    2.1427    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -1.2183    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -1.0706   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    0.4763    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.6544    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -2.6947    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -1.5284    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -2.9791    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   -1.6093    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    0.1387   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585    1.4926   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1297    1.7145   -3.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0075    3.0363   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1084    1.6864   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -2.9480   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -4.3009   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -3.6240   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    0.5746    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -1.5860   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    1.5507    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -0.5806   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636    2.3196    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    3.0192    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2415    2.5859   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0578    3.2385   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586    4.1445    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53053428

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.33
10 0.36
11 0.27
12 0.27
13 0.45
14 0.11
15 0.05
17 -0.04
18 0.43
19 0.18
2 -0.65
20 0.05
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.08
26 0.28
3 -0.65
4 -0.28
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.36
6 -0.85
7 -0.81
8 -0.57
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 7 cation
5 4 8 15 17 18 rings
6 20 21 22 23 24 25 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
032987F400000001

> <PUBCHEM_MMFF94_ENERGY>
46.3844

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18115856430841325288
10554248 39 17988931033593260982
10740516 88 10591766536202403524
11421887 103 18188194442873615085
117089 54 12102974891694621109
12895837 130 18341614858131072957
13402501 40 18411702075513175241
13530399 1 17750804440928103708
13668630 136 13039187009130496016
13673619 4 9943803391719312171
13685833 64 8718822085223541378
13782708 43 10159689184196939643
13911987 19 17704078399320601930
14123256 34 10952046766812547653
14178184 131 10881407559913097032
14251764 30 9295282837600746413
14931854 50 17561374984907903728
15183329 4 15770059423673619260
15238133 3 17603875537516831766
15510800 12 8069759502660940872
15803439 3 17132113554453139854
16120349 189 18409443713300379982
1768 4 18411430522649384201
17980427 23 18041003972619217231
19246450 95 12757416225764672687
20281389 69 18113339682863597107
21033648 29 18260276256362927682
21095086 4 11599710823122284421
21095123 293 17604436318786926844
21585482 111 18264209300658098372
21585483 132 12462199548747608828
22288116 15 17203039785802139663
23522609 53 16987171427002448291
23559900 14 18343015623266180177
2748736 6 18261106331970769525
2835820 40 17901109930512261884
2838139 119 18340200787409374791
3103668 31 17842824793126985023
3918712 181 18335133181098622088
393628 179 18270666649872736840
393628 194 18410859858618941013
439807 62 10519993664088274272
44802255 64 18058741341744041118
465052 167 10953457440890464930
5104073 3 12757692285077962166
5283384 27 18260823791662704661
54039377 194 9223238464263823496
543368 44 18339360765617468649
5470011 282 12967126138486299896
5718773 13 8934994854489782033
57307002 19 17749100063868884333
6327066 14 18413388752441337926
636775 8 8213875803819037632
8863177 126 9078817581220332641
999808 66 10375868593582729629

> <PUBCHEM_SHAPE_MULTIPOLES>
521.08
22.54
3.34
1.44
8.57
0.12
-0.6
26.8
-4.14
0.49
-0.91
-1.67
-0.1
1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1075.995

> <PUBCHEM_SHAPE_VOLUME>
302

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$