54691643
  -OEChem-04182410183D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.7473   -1.8334   -1.9042 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -1.7466   -0.8421 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -1.9541   -2.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    3.1910   -0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -2.3774    1.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    1.4846    0.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -2.2051    1.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    1.1676   -0.9300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -2.1082    2.9254 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -2.0721    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -1.9930   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -2.0028    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -1.8706   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -2.0415   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -2.1700   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -2.2604    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -0.1280   -1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    2.0892   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    0.9404   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    2.1881   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    3.0957    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    2.8979    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    3.9045    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    3.8054    1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -2.0610    1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    2.0098   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    2.0499   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -2.2615    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607   -2.2122   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833    0.0745   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -0.1204   -2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    0.6280   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    1.5654   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    2.8800    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    4.6130    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    4.4357    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -1.9997   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    1.9655   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    1.1043   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    2.9390   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072    2.1079    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    1.1604   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 32  1  0  0  0  0
  9 25  3  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691643

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 0.06
11 -0.01
12 0.02
13 0.1
14 0.12
15 -0.14
16 0.62
17 0.29
18 0.12
19 0.57
2 -0.29
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 0.54
26 0.28
28 0.37
29 0.15
3 -0.53
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
4 -0.36
5 -0.57
6 -0.57
7 -0.49
8 -0.55
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
5 1 10 11 12 13 rings
6 18 20 21 22 23 24 rings
6 7 10 11 14 15 16 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>
27

> <PUBCHEM_CONFORMER_ID>
0342873B00000001

> <PUBCHEM_MMFF94_ENERGY>
65.718

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.818

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17405135232735511173
107951 10 17243836138158514827
1100329 8 18266453209856185605
12156800 1 15539897434844940676
12553582 1 17330283766508377340
12788726 201 18196098733253982164
13122387 1 17763462812226166772
13140716 1 18338800018264695959
14178342 30 15602310632353741905
14787075 74 18042136358364441603
19930381 70 17550095309313007167
20905425 154 18411412955499536949
23419403 2 18046941357031574183
23728640 28 16679754963376423617
3298306 158 18193820751446345965
35225 105 17391951087353616331
3797600 57 16745146858112142918
5283178 26 17329173749152724608
59755656 215 17830713707101280103
6287921 2 17772184202755309292

> <PUBCHEM_SHAPE_MULTIPOLES>
524.93
6.13
5.68
2.08
2.2
1.04
0.68
1.75
-0.86
2.95
1.42
-1.06
-1.45
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1104.424

> <PUBCHEM_SHAPE_VOLUME>
295

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$