54693349
  -OEChem-04232408053D

 39 41  0     0  0  0  0  0  0999 V2000
    2.2025   -0.9789    1.6867 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -3.5090    0.1239 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    2.2758   -0.3507 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    1.7604    2.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    3.7857   -1.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -3.0674   -0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.5227   -1.2425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -1.7914    1.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   -1.6498   -3.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.4023   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    0.5231    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -0.9219   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.7808    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    1.7556    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    2.8440    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907    2.7683   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -3.6325    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -0.8306    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -2.8029    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    0.1217    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -0.8358   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -1.3240   -2.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    1.0633    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    1.0686    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    0.1111   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896    3.1225   -1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    1.4150   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    3.8176    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -4.6755    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -3.3347    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -1.7101    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    0.1372    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -1.5395   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808    1.8036    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784    0.0849   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    2.6705    3.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4135    3.9666   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    2.4462   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    3.5020   -1.4571 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 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  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 27  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 22  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 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 25  2  0  0  0  0
 21 33  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693349

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <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 -0.15
22 0.54
23 0.1
24 -0.15
25 -0.15
26 0.23
27 0.37
28 0.15
3 -0.33
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.49
8 -0.55
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 26 hydrophobe
1 4 donor
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 23 24 25 rings
6 7 10 11 14 15 16 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>
27

> <PUBCHEM_CONFORMER_ID>
03428DE500000004

> <PUBCHEM_MMFF94_ENERGY>
59.4196

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.816

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17685827627296709411
10764073 3 18055889071390238434
10928967 22 9583242781591268497
11221954 11 18199196259267544386
11640471 11 17753313559634561154
12156800 1 14600063800272344074
12633257 1 17750492113929082840
13134695 92 17974284322455421755
13965767 371 17748821947028480374
151778 21 18335998505491889441
15210252 30 17763780635495038932
15848702 68 18337951177854904678
17974551 9 15071950826455313813
17980427 23 17629164222761315130
20567600 299 17980187587879246697
21315764 21 18265337214081001409
21860390 5 18199745843256373806
22749437 52 18340199790876560275
238 59 16988011616472437494
469060 322 17541960018658673251
474 4 18410008798084740275
495365 180 18338791217966240993
50150288 127 12408209348154996295
5048184 11 18264774431346233601
5252454 2 18198080246448835577
54672768 99 18335423456320449233
550186 7 17473568205235757932
57124632 79 18409443665902654929
6201320 77 15071673728520316856
7808743 9 17975706300364392368

> <PUBCHEM_SHAPE_MULTIPOLES>
514.07
9.21
4.84
2.34
15.52
0.31
0.69
8.05
1.25
-3.21
0.5
-1.66
0.34
1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.329

> <PUBCHEM_SHAPE_VOLUME>
293.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$