4466134
  -OEChem-09042101513D

 43 43  0     1  0  0  0  0  0999 V2000
    0.7757    1.8944   -1.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -2.1935    0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -2.7487   -1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -2.6175    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    0.3934   -0.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    3.5364    0.5171 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    0.1466   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    0.0726    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -0.4074   -0.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4156    2.1734    0.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4959   -1.3518    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    0.8448    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    2.2127   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    1.4989   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -1.8884   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756    0.9178   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -0.0836   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591    0.7616    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -1.2775   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -0.4324    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -1.4519    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -0.3914   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764    1.1945   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    0.5649    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -0.3491   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    1.6684    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    0.0880    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -1.9793    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -1.3352    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -1.8288    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.0478    2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    0.2790    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    1.8156    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    2.4533   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107    3.0205    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    3.5116    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    4.0394   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529    0.0426   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390    1.5487    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -3.1591    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800   -2.0641   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -0.5627    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546   -3.2088   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  1  0  0  0  0
  2 40  1  0  0  0  0
  3 15  2  0  0  0  0
  4 21  1  0  0  0  0
  4 43  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4466134

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
50
173
139
62
103
23
225
39
196
72
169
9
104
211
208
64
157
142
174
213
175
217
90
197
100
83
189
164
27
206
36
141
133
59
153
120
129
5
69
144
108
128
224
48
92
215
124
221
114
76
7
207
147
58
146
99
82
172
194
214
106
190
205
149
209
21
115
25
181
123
60
88
121
10
166
180
163
187
182
138
78
84
31
161
38
156
158
85
200
75
151
98
37
176
95
154
184
136
140
168
195
203
204
49
199
40
130
162
89
18
57
11
198
118
186
87
160
6
52
220
219
55
53
4
126
79
41
119
191
96
44
46
216
32
102
116
202
35
8
111
135
63
170
73
1
159
47
167
117
132
28
212
148
17
210
68
30
20
145
201
15
165
125
171
65
143
51
177
54
131
150
101
22
223
86
29
109
188
112
19
218
193
155
94
43
93
3
179
74
26
70
67
127
110
16
113
34
45
14
183
107
185
71
137
178
192
77
97
152
42
80
66
13
105
91
24
81
122
134
61
12
222
56
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.33
13 0.14
14 0.57
15 0.66
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 0.08
27 0.37
3 -0.57
36 0.36
37 0.36
38 0.15
39 0.15
4 -0.53
40 0.5
41 0.15
42 0.15
43 0.45
5 -0.73
6 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
3 2 3 15 anion
3 8 11 12 hydrophobe
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
004425D600000002

> <PUBCHEM_MMFF94_ENERGY>
43.9488

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 144 17416972716268608482
11552529 35 17489861644377044111
12363563 72 17748544848676366865
12553582 1 18411990177898386013
12633257 1 18189911962061487531
13140716 1 17906730654551581771
13224815 77 18336546027854048962
13544653 18 18408879642038779644
14081887 123 18271800164639764408
14178342 30 18265052436010474404
14223421 5 18199181794096902676
14787075 74 18337959012250123740
15422964 175 18412265012750207389
17349148 13 17894353242062817954
1813 80 17895487954899771109
20291156 8 18338246976732112055
20626108 58 17822283625952641660
20671657 53 17240489121426270293
21069387 34 15068906304849448840
21452121 199 18114461279066217557
221490 88 18199189482421113774
2255824 54 18049173455624953861
23402539 116 18187078430227860706
23557571 272 18339069372537664520
23559900 14 18268711602486952820
339767 52 18411411822140055107
474229 33 18411696621605809404
6442390 28 18201997781268329470
9709674 26 18125716786267456436

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
9.1
3.14
1.36
0.25
0.52
-0.07
-5.39
-3.08
0.63
0.13
-0.49
0.1
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.233

> <PUBCHEM_SHAPE_VOLUME>
230.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$