5355863
  -OEChem-04242419353D

 27 26  0     0  0  0  0  0  0999 V2000
   -1.8409    0.2172    0.5232 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -1.1350    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    1.0791   -0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954   -0.2328    0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423    0.9177    1.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982    1.2065    0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -1.0524   -0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -1.1622    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -2.5096   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -0.0568    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    2.3073   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.8994   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -0.0702   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    1.3907   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -3.2655   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -2.8243    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -2.5284   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    0.9170    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    2.1462   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    2.7395   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068    2.9990   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -1.8586   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -0.2863   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9167   -1.0864   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452    0.8070    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    2.4503    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    1.1067   -1.0445 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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  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
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5355863

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.51
10 -0.14
11 0.28
12 0.28
13 0.71
14 0.28
18 0.15
2 -0.35
3 -0.55
4 -0.55
5 -0.7
6 -0.43
7 -0.57
8 -0.06
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
1 7 acceptor

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0051B95700000040

> <PUBCHEM_MMFF94_ENERGY>
27.9871

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18263079929171604748
12932764 1 18190756231845041835
13380535 76 18342461495333625366
14325111 11 18411138021968994666
14614273 12 18410012122136031111
14648413 74 17976254634554479367
14897335 6 18341613771868428154
15775835 57 18412267263349863556
15852999 172 15502373405101973099
17802600 8 18410006671912495576
18186145 218 18200883885499459260
20449540 30 18272089357894381881
20645477 56 18198062676391969240
21028194 46 18408889516421742118
21501502 16 18116988880262239843
21524375 3 18412545448703749210
228727 97 17561368374235706411
23402539 116 17895466020765391247
23402655 69 18201719539684516101
25610 137 18201723963812073955
81228 2 17692802001645789986

> <PUBCHEM_SHAPE_MULTIPOLES>
256.75
6.89
2.18
0.97
2.93
0.1
-0.26
-2.1
0.82
0.09
0.54
-0.7
-0.3
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.457

> <PUBCHEM_SHAPE_VOLUME>
162.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$