118771
  -OEChem-10091910183D

 44 43  0     0  0  0  0  0  0999 V2000
   -3.9668    0.0060    0.0857 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    0.0097   -1.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    1.3753    1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -1.3544    1.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -0.0180    0.1626 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514    0.0079   -0.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6588    0.0060    0.4908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -0.0381    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -0.0314   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -0.0201   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -0.0111   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    0.0191    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117   -0.0003    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958   -0.0037   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5547    0.0364   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    2.6609    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -2.6442    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    0.8354    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -0.9274    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883   -0.9156   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    0.8396   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.8697   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -0.9037   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    0.7984    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -0.9087   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    0.8643   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    0.9224    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -0.8509    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725   -0.8118   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1887   -0.8856    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    0.8875    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381   -0.8909   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5348    0.8789   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668    0.9465   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941   -0.8500   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2020    0.0335   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    3.4098    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    2.8026   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    2.8273    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -2.8462    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -2.7630   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628   -3.3845    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6521   -0.8273    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5079   -0.0469   -0.0704 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  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  7 14  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118771

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.97
10 0.27
11 0.27
12 0.27
13 0.27
14 0.27
15 0.28
16 0.28
17 0.28
2 -0.58
24 0.36
29 0.36
3 -0.58
4 -0.58
43 0.36
44 0.36
5 -0.9
6 -0.9
7 -0.99
9 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 cation
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001CFF300000001

> <PUBCHEM_MMFF94_ENERGY>
1.3609

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18260832617973264049
12091667 2 17917710206004556548
13288520 33 17676489479943240039
14251764 18 18410290290378222996
14251764 46 14189575243057005828
15716309 27 16950280711387706790
17093844 174 18334011696290779816
17780758 139 18333735723683912659
17834076 25 18060699490205650148
17844677 252 18341901826408170696
19489759 90 18342739611445132257
20281389 69 17274816965910208616
20645477 70 16414927331080843902
220451 1 17894914010431289634
23402539 116 16660361497743804943
23521765 1 18341891896744014550
23559900 14 18337947995732667881
33684 2 15719388430307516788
8209 1 15985101920703101004

> <PUBCHEM_SHAPE_MULTIPOLES>
335.51
22
1.65
0.96
48.28
0.03
-0.01
0.04
0.81
-4.1
0.58
-0.69
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.636

> <PUBCHEM_SHAPE_VOLUME>
217.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$