44232358
  -OEChem-12282219033D

 31 30  0     1  0  0  0  0  0999 V2000
    2.5479   -0.5712   -1.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.3031    1.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -2.6691    1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -2.6123   -0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    1.8688    0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    0.1580   -0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887    2.2358    0.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    1.4495   -0.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    1.2526   -0.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1547    0.2858   -0.7923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2294   -0.5460    0.2036 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9835    0.5298    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.2203   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -0.5660    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -2.0301    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    1.1316   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330    1.7904   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161    0.8691   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.2536    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.3135   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706   -0.9736   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -0.2449   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -1.2560    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -1.1910   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    0.0460    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    2.9317    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    2.7424    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444   -1.1439   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6107    0.8226   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7002    2.3305   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -3.6314    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44232358

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.28
11 0.36
12 0.57
13 0.06
15 0.66
16 0.57
2 -0.57
20 0.37
26 0.36
27 0.36
28 0.4
29 0.37
3 -0.65
30 0.37
31 0.5
4 -0.57
5 -0.57
6 -0.73
7 -0.99
8 -0.8
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 donor
3 3 4 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02A2EEA600000001

> <PUBCHEM_MMFF94_ENERGY>
23.9153

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18269554017034838352
10922049 32 18334580127149939507
12500047 106 18409447029183807324
12716758 59 18338236075778021648
12932764 1 18125454248128575154
13380535 76 18410293562663618487
14115302 16 18260557697348619590
14252887 29 8718538467332872645
14648413 74 18269835492106598552
15279308 100 18409732880447433908
15375358 24 17988923375529070798
15775835 57 17967247581239066157
16945 1 18271823297475869778
17834072 14 16415190144730471346
18186145 218 18272093768535605397
20201158 50 17917999364862486702
20233049 118 18261106314706426364
20510252 161 18267303321317528531
20645476 183 17967532380615266491
20645477 56 18337952423327206153
20671657 53 14476957878521830024
21069387 34 16056608616423707580
21524375 3 18335698296004860015
22802520 49 18272097152869562504
23402539 116 18342443842363865989
23419403 2 16742608089895513571
23526113 38 17846783962218741646
23557571 272 18121505914621262820
23559900 14 18342460331898160910
25 1 18268719315963009413
2748010 2 18198913684868428596
3060560 45 18336536115090850133
6049 1 18126021583080283256
633830 44 18272082769646892405
74978 22 18335701684575898384
81228 2 17974283524002149467
81539 233 17970057856209075231

> <PUBCHEM_SHAPE_MULTIPOLES>
284.98
6.28
2.46
1.19
0.18
1.2
0.02
-2.95
-1.36
1.18
0.43
-0.39
0.14
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.64

> <PUBCHEM_SHAPE_VOLUME>
170.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$