13462126
  -OEChem-05062422453D

 56 55  0     1  0  0  0  0  0999 V2000
   -4.9913    0.9613    0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   -0.2162   -2.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3055    0.8229    1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -2.0004   -1.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    0.2646    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824   -0.1843    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    1.7887    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556   -1.7084    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -3.2653   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -2.9959   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    2.2247   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -2.1532    2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -1.0518    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813    0.4822    1.4956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6568   -2.5894    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -1.7387    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -1.5272   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    2.9761   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    3.4297   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    0.9844    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    2.9142   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    1.7298    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    2.1686    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -1.3164   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -0.1531    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003   -0.1529   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    0.2354    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510    0.2134    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0282    2.2069    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    2.2031    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -2.1107    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -2.1308    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -4.3463   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -2.9656   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -3.5845   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -3.3766   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408    1.9091   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053   -1.7924    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4518   -3.2459    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -1.7743    3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -1.3953    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -1.3727    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895    0.8920    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -2.8178    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -1.5200   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -1.1554   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -0.9213   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    3.3060    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    3.1385   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    4.5258   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.7019    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    3.2078   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    2.0248   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    1.8619    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -0.0458   -2.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5858    0.0679    0.5652 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  0  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  0  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  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>
13462126

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <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>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00CD6A6E00000001

> <PUBCHEM_MMFF94_ENERGY>
6.2502

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11756154 5 17762893265936909970
12422481 6 18273494563935352234
12633257 1 18411983563722518478
14117953 113 18340211782573314101
14950920 106 18189328138467216130
15403338 16 17894622630648149547
16110190 28 18340763836669497912
16120349 306 18054514882769499544
16728300 4 17680133093683990962
21304304 249 18411705344035684300
21315764 21 17329108852581751741
21795232 338 18200577169823234170
229767 44 18341041965444925786
3052486 1 18124618597648214516
56633871 153 18409441467032497026
7064713 232 18060148655811957353

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
12.42
4.64
2.25
7.01
0.63
-0.39
-4.71
11.95
0.85
-1.53
1.29
-1.33
-2.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.276

> <PUBCHEM_SHAPE_VOLUME>
289.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$