54357903
  -OEChem-12232223313D

 31 30  0     1  0  0  0  0  0999 V2000
   -0.1814    1.1734    1.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -0.1866   -1.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -1.7772    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -2.0205   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849   -0.4963    0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    0.7358   -0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    3.1831   -0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -2.4328   -0.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    1.7658   -0.3980 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2473    1.0890   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.1760    0.2759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2276    1.1920    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.4134   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.3988   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -1.0826   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -1.3045    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620    1.6798   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    1.2357    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    1.5717   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526    0.6435    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -0.9226    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -0.5801   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    0.7329   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    1.4684   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -0.0647   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207    3.6565   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    3.6252   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493   -0.0248   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119   -2.8989   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785   -3.0097   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -2.7406    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  2  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  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 15  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 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54357903

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
11 0.36
12 0.57
13 0.06
14 0.28
15 0.57
16 0.66
2 -0.68
23 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>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 donor
3 3 4 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
033D6F8F00000001

> <PUBCHEM_MMFF94_ENERGY>
20.4864

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.885

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18114742771306556709
11137873 295 18335706056910498067
12186901 62 17022899056508839879
12553582 1 18340222807827903812
14123255 52 9439114317717889194
14251705 54 18337685220832846666
15880784 105 16917340429646575734
17834072 14 18409724063153888256
20201158 50 18411982442509493262
20645477 70 18337385062394424837
20671657 53 18411420592094080100
21069387 34 18130777993177996597
22802520 49 18188207736070331001
23557571 272 14420692741866356088
23559900 14 18408318900521630624
81228 2 18053680078840566232
9882013 296 13758348986067008784

> <PUBCHEM_SHAPE_MULTIPOLES>
284.98
7.19
2.58
1.14
2.95
0.52
0.07
-4.04
-1.26
1.19
0.16
-1.12
-0.11
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.522

> <PUBCHEM_SHAPE_VOLUME>
170.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$