5371562
  -OEChem-04192412513D

 28 27  0     0  0  0  0  0  0999 V2000
   -1.8697   -0.3783    0.3180 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999    0.9370    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    0.1515    0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -0.5525   -1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -1.5936    1.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    1.0369   -0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -1.2294    0.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    0.9772    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -0.0535    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    2.3051    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    0.0049   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -0.7229    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    0.5529   -2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -1.4353   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   -1.0146   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    2.2056    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    2.8890    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    2.8852   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -2.0375    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -1.6097    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026   -1.0195   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -0.2027    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    1.3639   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    0.9103   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    0.2302   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591   -0.5010    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -1.8163   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197   -2.1760    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5371562

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.51
10 0.14
11 0.62
12 0.28
13 0.28
14 0.3
15 0.15
19 0.37
2 -0.35
3 -0.55
4 -0.55
5 -0.7
6 -0.57
7 -0.73
8 -0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
1 6 acceptor
1 7 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051F6AA00000009

> <PUBCHEM_MMFF94_ENERGY>
22.6331

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411703175293360698
12186901 62 16588016875695181391
12251169 10 15913324684945163882
12932764 1 17022900151324567304
13083527 12 12028926124894917349
14115302 16 18114194058884923927
14123260 362 12324535203231794094
18186145 218 17894907404233498448
18511873 20 17988927781949277761
20201158 50 18408610244694994554
20361792 2 18131624582682123980
20645477 70 18410579483158379230
20653085 51 16298392318651730652
20871998 184 17630328536928947116
20871999 31 17313387790250936206
21119208 17 16515689939625653986
22802520 49 17750500806837213204
23402539 116 18201433623627160282
23557571 272 17385999615707114148
3286 77 18411699932825219063
81228 2 18056774121894023792

> <PUBCHEM_SHAPE_MULTIPOLES>
257.64
7.48
1.69
1.24
1.88
0.59
-0.7
-3.78
-0.22
1.1
0.46
-1.06
0.1
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.581

> <PUBCHEM_SHAPE_VOLUME>
163.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$