7016106
  -OEChem-12242200293D

 34 33  0     1  0  0  0  0  0999 V2000
    0.7538    3.2387   -0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    2.4178    1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -0.3115   -1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -0.1069    0.2428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385   -1.2403    0.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -2.8151   -0.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446    1.0310    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    0.9990   -0.3120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1827   -0.1832   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -0.0926    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613   -1.3335   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    2.2592    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424   -0.6801   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -1.8405    0.4043 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6208   -1.3419    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    1.1154    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    1.9405   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    0.9298   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -0.2855   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -1.0940    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760    0.0500    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    0.7965   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.4313    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649   -1.4609   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965   -2.2261    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -2.3273    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -0.6212    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -0.8354    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -2.1689    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3283   -2.1079    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492   -1.1485    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -2.3875   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -3.1149   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    4.0612   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 34  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7016106

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
11 0.27
12 0.66
13 0.57
14 0.33
2 -0.57
23 0.37
3 -0.57
30 0.36
31 0.36
32 0.36
33 0.36
34 0.5
4 -0.73
5 -0.99
6 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 2 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006B0EAA00000001

> <PUBCHEM_MMFF94_ENERGY>
10.044

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17604138217141823958
12553582 1 18411708655756422519
13533116 47 18341337812062463499
13955234 65 18194125342206049561
14252887 29 18202282472490126018
15422964 175 18269834211889865975
15477762 27 18410013260249630015
17834072 32 9655276156044467531
18186145 218 11675459378482600910
20281475 54 18338242561484567581
20369508 70 18408884066266551071
20626108 58 17313652751178899866
20645477 70 18336541733467287591
20671657 53 18410013221837556433
20871998 22 18341892952678299624
21296965 67 18337951186360378249
21452121 199 18187078434470398644
2255824 54 18265902530270784269
23526113 38 17822298989150535841
23557571 272 17912355430038182388
3421961 26 18411135861785178235
5104073 3 18271253832880234475
57672749 33 18271513295342632664
5902787 121 18410289173016806587
633830 44 10665238054948380947
7364860 26 18270118044893019849
81228 2 17837778824395718256
81539 233 18119525693847562837
94968 8 18335425672723891095

> <PUBCHEM_SHAPE_MULTIPOLES>
276.14
8.26
3.08
1.01
12.75
1.74
-0.02
-7.94
-1.13
-2.39
0.09
-0.91
0.03
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
521.789

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$