54119385
  -OEChem-04262402143D

 54 53  0     1  0  0  0  0  0999 V2000
    3.9142    2.6657   -0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    0.5070    0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029    2.1538   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522    2.1325    1.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    1.4731   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    2.7616   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    1.5608    0.0678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4130    2.6301   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    0.3033   -0.2509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2370    3.8783   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416    3.7421   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -0.8916    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -2.5039   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521   -3.0225   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -3.5832   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -2.0321   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -1.9620   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -3.2278    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -3.0865   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    2.5981    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -3.6443    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386   -2.4524   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    1.2260   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    0.6540    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    3.5869   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    3.0313    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    1.8103    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    2.4199   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    1.7579    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    0.1146   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    4.7276   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    4.1274    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    4.6654   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    3.5767   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -0.8051    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -1.6240   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -2.1759    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    2.4707   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -3.8779    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -3.3934   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -3.8761   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -4.4805    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -2.1198   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -1.0892   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115   -1.6188    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447   -0.2888   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -4.0739    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -3.0537    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -2.2316   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -4.5030    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613   -3.3042    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5542   -1.6552   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9891   -2.7642   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    1.4196    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 38  1  0  0  0  0
  2  9  1  0  0  0  0
  2 46  1  0  0  0  0
  3 20  1  0  0  0  0
  3 54  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 20  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  3  0  0  0
 12 35  1  0  0  0  0
 13 14  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 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  2  3  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54119385

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
58
91
142
131
155
149
78
119
101
171
50
166
177
45
204
135
16
26
118
156
148
128
88
29
151
104
115
82
67
134
70
103
117
150
19
192
113
146
138
71
47
21
193
122
73
180
9
76
41
32
181
170
59
154
201
7
139
164
8
176
191
124
98
179
197
38
17
66
173
11
25
158
12
161
186
74
130
77
62
86
136
143
102
57
44
152
105
69
165
110
178
3
24
140
51
43
96
189
168
126
187
194
162
109
20
40
14
4
95
107
60
87
34
84
72
125
121
75
83
153
127
85
22
184
94
188
120
202
46
123
132
13
42
99
100
27
35
172
49
81
163
157
63
174
108
185
37
30
79
182
80
53
2
89
200
145
68
137
10
15
167
33
93
190
159
114
23
196
198
61
64
111
97
129
199
203
52
183
116
65
144
141
106
195
56
36
48
28
90
5
175
160
169
112
39
31
54
92
133
6
18
147

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 0.06
12 -0.29
15 0.14
16 -0.29
18 0.28
19 -0.29
2 -0.68
20 0.66
21 -0.29
3 -0.65
35 0.15
38 0.4
4 -0.57
43 0.15
46 0.4
49 0.15
50 0.15
54 0.5
7 0.28
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
5 13 14 15 17 19 hydrophobe
5 5 6 8 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0339CBD900000001

> <PUBCHEM_MMFF94_ENERGY>
12.6688

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.812

> <PUBCHEM_SHAPE_FINGERPRINT>
12038231 1 18410855421679346879
12788726 201 18193289704699695468
1361 2 17545876028305489921
15320467 1 18338234989462746335
15483637 11 18337105653845609813
15721738 15 15893315034142006199
3014063 31 18338513169909410223
3246872 21 18339077211148664383
325973 47 17688874563291028803
338550 245 18335709342344195388
373842 8 18410008806985930355
6433294 58 18122064195823758104
653340 110 18340756131271159816
9543594 6 18411704253203700654

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
10.75
7.45
0.8
3.06
0.71
-0.13
-1.75
-0.08
4.69
0.16
0.12
0.06
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.013

> <PUBCHEM_SHAPE_VOLUME>
265.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$