25244289
  -OEChem-04262413203D

 55 55  0     1  0  0  0  0  0999 V2000
    1.4168   -2.1285   -2.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -3.5017    1.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    0.9687   -1.8141 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7367    2.8197   -3.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -1.2724   -1.1672 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3869   -2.4272   -0.6263 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6435   -1.3945   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -2.1384    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -1.3306   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -2.6023    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -2.2846    0.8976 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8756   -0.1905    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977    1.1734   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    2.0955    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -1.6466    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    1.5395    1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    2.5041    2.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211   -0.9093    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982    0.3974    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    1.2854   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990    1.9772    2.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    2.0268    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    2.8884   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    2.1504   -1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -0.2583   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -3.3105   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -2.3573   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -0.6520   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.4942    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -2.2746    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -3.2541   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -1.6215    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -0.2463    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    1.1507   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    1.6291   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.0729    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    2.2651    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -1.0081   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481   -2.4295   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    0.5712    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    1.3797    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    2.6613    3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    3.4798    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8078   -1.4759    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210   -3.8729    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2887    0.8540    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    0.7527   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523    2.0341   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    1.8316    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    1.0195    3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    2.6863    3.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    2.6617    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    1.2882    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    3.3601   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    3.6987   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 45  1  0  0  0  0
  3 24  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
  6  8  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
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  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
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25244289

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.3
10 -0.29
11 0.42
12 -0.29
13 0.14
15 0.14
18 -0.29
19 -0.29
2 -0.68
20 0.14
23 -0.11
24 0.91
25 0.1
26 0.1
29 0.15
3 -0.9
30 0.15
31 0.15
33 0.15
4 -0.9
44 0.15
45 0.4
46 0.15
5 -0.05
6 0.09
7 0.23
8 -0.19
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 19 20 22 23 hydrophobe
5 12 13 14 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0181328100000008

> <PUBCHEM_MMFF94_ENERGY>
16.9006

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727

> <PUBCHEM_SHAPE_FINGERPRINT>
11595378 159 17603862286788511962
12100795 323 17839449330455955616
12596602 18 16081378496026167542
13402501 40 18341896294231467009
13422730 73 17767077052659297189
14251757 17 18341895126258799632
14279260 333 17556590838159527950
16067690 210 17385730239331451068
20398071 114 18265613191245955601
20764821 26 17843947359821907856
238 59 17771589517315229972
3187 122 18116712026644089491
3524813 1 18412268319848651467
445580 44 16877659050224904415
469060 322 17752801020023328131
4742675 86 17840560889577474284
508706 21 18408879633548870415
574716 61 15267046082301983874

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
9.66
4.41
2.38
3.11
0.4
0.64
-0.52
-1.49
-1.13
-0.31
-0.51
-1.9
3.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.452

> <PUBCHEM_SHAPE_VOLUME>
285.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$