54242212
  -OEChem-04252413033D

 56 55  0     1  0  0  0  0  0999 V2000
   -4.9909   -0.9619   -0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    0.2166    2.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3050   -0.8238   -1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    2.0009    1.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   -0.2644   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826    0.1841   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -1.7885   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    1.7081   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    3.2655    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    2.9961    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -2.2242    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4143    2.1526   -2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534    1.0514   -1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -0.4825   -1.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6570    2.5893   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929    1.7384   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.5274    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -2.9757    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -3.4293    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -0.9845   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   -2.9140    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -1.7298   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -2.1684   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    1.3167    1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    0.1532   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    0.1534    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -0.2361   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512   -0.2134   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -2.2066   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686   -2.2031   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    2.1102   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    2.1310   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    2.9657    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297    4.3463    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    3.3768    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    3.5848    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.9082    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053    1.7919   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4518    3.2452   -2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930    1.7731   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847    1.3723   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    1.3952   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888   -0.8923   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095    2.8178   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461    1.5194    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    0.9215    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    1.1556    2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -3.3059   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -4.5254    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -3.1379    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -0.7021   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148   -3.2075    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -2.0248    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -1.8618   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.0461    2.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856   -0.0687   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  2 55  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 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 17  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 18  2  3  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  3  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  3  0  0  0
 20 51  1  0  0  0  0
 21 23  2  3  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>
54242212

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
91
73
165
14
135
118
25
39
116
9
79
60
117
199
59
173
54
36
208
66
156
94
69
195
46
62
34
192
75
188
190
5
204
178
112
92
71
153
125
27
150
93
61
7
30
44
159
205
20
88
58
99
11
13
130
141
184
198
186
131
147
175
107
138
33
76
57
72
193
166
177
194
202
132
187
64
41
24
197
63
21
68
37
127
95
10
183
84
70
160
52
174
12
105
51
18
15
90
128
102
28
171
142
123
55
101
167
4
129
157
124
139
87
161
143
109
47
152
133
181
168
26
144
145
206
180
120
115
182
56
45
158
189
19
121
137
119
203
3
80
148
110
196
185
8
122
200
108
154
86
29
163
113
78
176
42
207
74
32
106
111
149
151
6
136
169
82
162
164
81
23
40
38
89
191
16
77
83
97
146
134
114
17
179
48
2
31
22
155
98
35
49
103
140
100
65
172
50
85
96
104
170
201
53
67
126
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
11 -0.29
13 0.14
14 0.42
15 -0.29
16 -0.29
17 0.06
18 -0.29
19 0.28
2 -0.65
20 -0.29
21 -0.29
22 -0.15
23 -0.15
24 0.66
3 -0.4
37 0.15
4 -0.57
44 0.15
45 0.15
48 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.5
56 0.4
7 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 2 acceptor
1 4 acceptor
3 2 4 24 anion
4 9 10 15 17 hydrophobe
5 5 6 7 8 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033BABA400000001

> <PUBCHEM_MMFF94_ENERGY>
6.2524

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 18273219668568808300
13617811 41 18261381287250617285
13947920 24 18189907589832031572
14251740 79 18342750619267321140
14251757 5 18343587343173216526
14400156 266 18338526228055974054
14931854 50 18412826876140076948
14932702 115 17843391882705393680
15322687 12 18334853974148700982
17138139 8 18273208690885639932
3052486 1 18124573324403222114
6034566 193 17679050246771715300

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
12.42
4.64
2.25
7.02
0.63
-0.39
-4.71
11.96
0.85
-1.53
1.29
-1.34
-2.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.247

> <PUBCHEM_SHAPE_VOLUME>
289.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$