69345594
  -OEChem-04162400503D

 41 43  0     1  0  0  0  0  0999 V2000
   -4.8581    4.0559   -0.2055 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402   -1.2183   -1.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -3.5372    1.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -0.3719    0.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -0.3683   -1.6203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -4.4235    0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -0.8776    0.3429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0164   -2.0713   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    0.4503    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8452   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    1.4720    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729    0.6466   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -0.2059    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -3.3958    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    0.4316    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.2713    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319    2.6900    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4392    1.8645   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    0.0949   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -0.5082   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187    2.8862   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    0.9123    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    0.2540   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    1.0618    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4938    0.7319   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -1.0200    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -2.1955   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -1.9156    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.1115    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784    1.3333    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -0.1203   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    0.5219    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605    3.4857    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    2.0196   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -0.8835   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.1733    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    0.0027   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -4.2847   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -5.3649    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8613    1.4336    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5269    0.8453   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  2  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  2  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  2  0  0  0  0
 20 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69345594

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.19
10 0.57
11 -0.15
12 -0.15
13 0.12
14 0.57
16 -0.15
17 -0.15
18 -0.15
19 0.31
2 -0.57
20 0.16
21 0.19
22 -0.15
23 -0.15
24 -0.15
25 -0.15
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
39 0.37
4 -0.55
40 0.15
41 0.15
5 -0.62
6 -0.8
7 0.2
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 donor
6 15 19 22 23 24 25 rings
6 5 13 15 16 19 20 rings
6 9 11 12 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0422213A00000001

> <PUBCHEM_MMFF94_ENERGY>
73.3226

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18272087206010187257
10319688 45 17981042238794928838
10411042 1 17977665643561360859
10498660 4 18129659686520749001
105312 117 18410855421726859021
10912923 1 17676765483326528118
11056379 131 18337676437271402234
11545043 162 18271812362937715578
11796584 16 18411423870061845430
12107183 9 18117546328774233338
12293681 160 17844803690496538393
12616971 3 16660362589388022300
12788726 201 18261946466439972643
13583140 156 18131351942595773798
14068700 675 17972032806515500367
14178342 30 18334298694780491078
15463212 79 18260544490107991067
16120349 189 18115864093063826693
17844677 252 18266180707303429272
17980427 26 17979060592966870903
20645477 70 16630535003526621486
21033648 29 18265063448523068109
21065201 7 18413111684386273234
21304303 282 18336531752068891335
2132832 1 17971192770782819807
21401589 2 18270689671223737489
21426921 1 18337111271452180515
22182313 1 17703244987139998902
22956985 138 16752400817373522363
23557571 272 18342745147309778332
283562 15 18262233443190732891
3418910 222 17901111029696380308
341906 21 18411695487470998096
376196 1 17985548845262338255
4073 2 18411702097874020442
4144715 1 18336835298903179864
4409770 3 18336260241521938127
497634 4 17896032312103298494
508706 21 18343013402325073432
531348 171 17917425406702515094
57634706 229 18128275423061931377
59755656 520 18335416829612887311
6677587 24 15945352218081798991
77188 2 17688875654666480547
9849439 229 18194117405069972137
9981440 41 18343299241304983331

> <PUBCHEM_SHAPE_MULTIPOLES>
480.53
13.99
3.93
1.35
17.95
2.29
0.1
-8.21
0.09
-10.23
-0.95
0.87
-0.03
1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1047.869

> <PUBCHEM_SHAPE_VOLUME>
260.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$