6441116
  -OEChem-04232423043D

 44 44  0     1  0  0  0  0  0999 V2000
    1.0775    3.9191    0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -0.7857   -0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412   -1.0228    1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -0.5278   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870    0.4503   -0.0225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9455   -1.9717   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563   -2.4765    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -0.1107    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -1.5157    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -0.0894   -1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -0.5140    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176    0.7945   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    0.5914    2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    1.8249   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.7117   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    0.5229   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.8830    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538    0.3686   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -1.3999    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -2.6522   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    1.3927    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -2.6641   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -2.0188   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   -3.4566    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009   -2.6342    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -1.8759    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -1.5310    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -0.2045   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    0.9576   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176   -0.6973   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -0.7942    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408    0.4842    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743   -1.2114    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.1062   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    1.2521   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117    1.5983    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    0.1752    3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    2.7528   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.3261   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    2.7787    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508    1.1082   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -3.1281    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631   -3.3484   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -2.4058   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6441116

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
12 0.14
13 -0.3
14 -0.29
15 0.01
16 -0.15
17 0.5
18 -0.07
19 0.66
2 -0.23
20 0.06
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
40 0.06
41 0.15
5 0.14
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
3 4 10 11 hydrophobe
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0062489C00000001

> <PUBCHEM_MMFF94_ENERGY>
48.2733

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 9871462102063818690
10670039 82 11239725227373055554
10764073 3 17462323229425223699
107951 10 15647058114462848571
12363563 72 18411705353047488702
12553582 1 18339100210798358598
12633257 1 18341065054835219655
12788726 201 18190178984541344434
13533116 47 18268151036298091023
13544592 145 18260537948909885037
14341114 328 14979947090999584662
14866123 147 17907862803545968144
16752209 62 17896315814483602146
18186145 218 18042114509691688213
18222031 100 17989207040770525396
192875 21 18202285809600093407
20645477 70 18186807993491219622
20671657 53 18412546534866186589
20832881 197 18408325458546275569
21069387 34 18272367615855808821
21250096 35 18409730651617993502
23419403 2 17559083576199433209
23559900 14 18261669393640904396
3004659 81 17967535645296969862
3027735 51 18121215376957712919
394222 165 17128733805996508080
463206 1 18335138678756949034
5161694 15 17967808392414539439
9709674 26 18118961636140283943

> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
9.15
3.22
1.54
7.06
1.7
0.42
-7.23
-1.54
2.77
0.41
-1.1
0.04
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.944

> <PUBCHEM_SHAPE_VOLUME>
229.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$