9548878
  -OEChem-04202402323D

 56 55  0     1  0  0  0  0  0999 V2000
   -1.9601    0.8155    2.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -0.5826    2.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736   -1.6029   -0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -0.1187    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -2.9202   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -2.5235    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -1.9173   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -3.4949    1.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -2.2718   -2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -3.1221    2.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    1.3197    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    1.1186    1.3158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3483   -1.8029   -2.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -0.8806   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791    1.6223   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    2.4077   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361    1.5579   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    0.5797   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    0.3569   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    2.3518    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    3.6061   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.3779    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    3.5740    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -0.4506   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -3.9235   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346   -2.9732    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -2.4532   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874   -1.5221    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -0.9004   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -1.9031   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876   -4.5015    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -3.5467    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -2.9446   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -2.1359    2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -3.8526    3.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506   -3.0979    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340    2.1728    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    0.4684    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    0.2820    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -2.1162   -2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -1.1975   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -1.0655   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    1.3457    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    2.2615   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    2.7663   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    1.7597   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    2.5906   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    0.8556   -2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -0.2754   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436    0.6227   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    3.2613    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    4.5406   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.4503   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    4.4873    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.9265    2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625   -2.1392   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 55  1  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  2  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 20  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548878

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
11 0.14
12 0.42
13 -0.29
14 0.28
16 0.14
17 -0.29
18 -0.29
19 0.06
2 -0.4
20 -0.29
21 -0.29
22 -0.15
23 -0.15
24 0.66
3 -0.65
33 0.15
4 -0.57
40 0.15
47 0.15
48 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.4
56 0.5
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 15 16 19 21 hydrophobe
5 5 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0091B44E00000001

> <PUBCHEM_MMFF94_ENERGY>
14.4351

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
14251757 17 17831006193471796991
14840074 17 18198065781141647457
15297060 5 17346037749557534091
437795 70 18128552470444253318
44575985 13 17531547442492294358
463206 1 18411700967422116648

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
8.57
5.14
2.58
6.77
0.31
-1.11
0.31
3.17
1.81
-0.87
-1.75
1.64
-2.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.953

> <PUBCHEM_SHAPE_VOLUME>
288.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$