44237273
  -OEChem-04232415313D

 55 55  0     1  0  0  0  0  0999 V2000
   -3.1025    2.8919    0.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807    3.9423   -0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -1.0022    2.7037 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0698   -2.8514    1.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    1.4806    1.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1400    2.1215    0.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2865    0.7558    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    2.1480    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.7256    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    2.5737   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    2.5860   -0.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7379   -1.6479    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -1.3234   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -1.8401   -1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    1.7907   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032   -1.4903   -2.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -2.0491   -2.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275    1.3985   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    0.2467    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -0.7928    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -1.7411   -3.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -1.6625    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -2.6870    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -2.1224    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    1.1744    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    1.9850   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514    1.1746    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044    0.9500   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    1.7851    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   -1.0522    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    2.9441   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    2.1971    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -2.6939    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -0.2559   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   -1.7982   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -2.9285   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -1.4080   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    0.8983   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    2.3903   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -0.4009   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -1.8975   -3.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987   -1.6193   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -3.1349   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    2.0976   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    4.4262    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515    0.0405    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -0.3287    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -1.4506   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -2.1851   -4.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -0.6608   -4.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -2.1466   -3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119   -2.1945    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -1.0120    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -3.2461    2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -3.4123    1.0805 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>
44237273

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <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>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
02A301D900000005

> <PUBCHEM_MMFF94_ENERGY>
16.6391

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17241037692224499117
12422481 6 17843951560574554654
12539773 59 18130235942493239745
14279260 333 18335135385529421502
15403338 16 18187634779043771599
20764821 26 17683533109816828544
35225 105 16957918107700569127
3524813 1 17168691038108302170
4283 87 18408037429053813001
445580 8 18272364278508262711

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
7.58
4.41
3.02
2.64
2.37
1.89
1.14
-2.02
-0.91
0.08
-1.46
-3.81
-2.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.659

> <PUBCHEM_SHAPE_VOLUME>
286.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$