54691650
  -OEChem-05072422523D

 43 45  0     0  0  0  0  0  0999 V2000
   -2.5696    0.6588   -1.8401 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    3.4217   -0.8074 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -2.2520   -2.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    0.1024    1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -2.1248    0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -3.4086    2.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    3.0536    0.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -1.2225    1.5264 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    1.4526   -1.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    2.2742    2.9849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -0.2811    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -0.6601   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    1.0926    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    1.7266   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -1.9862   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -2.9023   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -2.5432    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    3.3184   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.5446   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    2.6072   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    0.7679    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.1266    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -0.5731   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990   -1.2444   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -1.4674   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    1.7453    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117    1.2676    2.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348   -3.2412   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958   -0.9257    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -3.9345   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    2.8317   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    4.3315   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    1.2126   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    1.6285    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.7579   -2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -2.3130   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -3.1950   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    1.2895    3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    1.2193    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    2.1853    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -3.8350    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6753   -2.9256   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -3.8903   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 17  2  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 33  1  0  0  0  0
 10 26  3  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 25 36  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691650

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 -0.56
11 0.06
12 -0.01
13 0.02
14 0.1
15 0.12
16 -0.14
17 0.62
18 0.29
19 0.12
2 -0.29
20 0.57
21 -0.15
22 0.08
23 -0.15
24 0.08
25 -0.15
26 0.54
27 0.28
28 0.28
29 0.37
3 -0.53
30 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.45
4 -0.36
5 -0.36
6 -0.57
7 -0.57
8 -0.49
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 11 12 13 14 rings
6 19 21 22 23 24 25 rings
6 8 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
0342874200000001

> <PUBCHEM_MMFF94_ENERGY>
84.1894

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.898

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16229435210139789885
10928967 22 17895207579624930458
11370993 144 17630327433312035300
11552529 35 17989197144986312476
12156800 1 14434552863455662728
12363563 72 18114737243393483501
12553582 1 18265061403785839215
12655364 131 14114127636340022454
14114206 34 16878232965409257804
14251757 17 12685085948068222648
14659021 117 18187072928422396032
14950920 106 16917064490650828530
17809404 112 18267848635703079519
17974551 9 17343527525561100176
19315092 285 16194213845750417119
20775530 9 18265629847129097207
21133410 52 17332510780787873630
21133410 62 15526288203998584694
21315759 227 17823973631196376162
21315764 21 12974421333263515880
23598288 3 17315382265853202725
23728640 28 18044658598877685941
24893989 43 12838244984797921819
3459 110 17988625394972059482
345986 75 17912672351575250795
392239 28 17271717592549571608
613672 6 18189319329024457295

> <PUBCHEM_SHAPE_MULTIPOLES>
539.64
9.59
4.57
2.55
10.89
0.3
-1.16
8.43
-1.87
-2.8
0.24
-0.82
-0.49
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1139.108

> <PUBCHEM_SHAPE_VOLUME>
303.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$