14849467
  -OEChem-04252423593D

 51 51  0     0  0  0  0  0  0999 V2000
    4.6224    0.7611    0.3898 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -0.3566    1.3330 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2320    0.3796   -0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    1.9873    0.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -2.0631    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -3.3051    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -1.8210   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -3.5454    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -0.5337    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -2.4026    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517   -0.3038   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -2.0958   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8058    1.0102    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -0.9396   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1942    1.2240   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    0.3782   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    1.2013    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8070    2.5343    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.7394   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    2.4128    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    1.9510   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.7875    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -2.1575    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -1.1764    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -3.2539   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -4.1877    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -1.7706   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -2.6763    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -4.4600    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -3.7423    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -0.5706    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    0.3205    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -2.6840    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -1.5120    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   -0.3090   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8095   -1.1407    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -1.9096   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -2.9917   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    1.0245    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    1.8463    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.8155   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -1.2847   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1262    1.2280   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534    0.3950   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7988    2.6691   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9169    2.5475    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852    3.3861   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    0.1284   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    3.0888    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    2.2454   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    3.7304    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 17  1  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
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
14849467

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.46
14 0.14
16 -0.14
17 -0.01
19 -0.15
2 -0.82
20 -0.15
21 -0.15
22 -0.15
3 -0.82
4 -0.82
48 0.15
49 0.15
50 0.15
51 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 16 17 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00E295BB00000002

> <PUBCHEM_MMFF94_ENERGY>
27.5423

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

> <PUBCHEM_SHAPE_FINGERPRINT>
11273773 38 18261402199214337861
11370993 70 18340770467571332683
11646440 116 18200046152028356187
12633257 1 18335697307745670086
12778500 126 13768200559282006607
13402501 40 18335422361599271381
14251732 17 18338797926399468418
14251764 30 10954000560257337272
14251764 38 18052535770518971343
14790565 3 17183910710484428052
15238133 3 18261680371481854454
15420108 30 18340192081305807918
17093844 170 18410577292350349480
17810953 82 18335984181986999059
20511986 3 17774709918910004157
20715895 44 18411699876932700155
21298829 104 18341052913801814369
21421861 104 17822841001465742338
21475661 188 18410295847702290607
3680242 22 18334011666220877242
5385378 56 18262237716788037659
59755656 215 18409168775490980709
6328613 192 18045222897841079140

> <PUBCHEM_SHAPE_MULTIPOLES>
438.99
15.26
4.11
1.03
31.43
2.13
-0.09
-13.19
1.26
0.41
0.68
-0.95
0.11
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.072

> <PUBCHEM_SHAPE_VOLUME>
264.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$