61116909
  -OEChem-05042406273D

 38 39  0     0  0  0  0  0  0999 V2000
   -5.8379    1.1808   -0.1411 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    1.9720    0.0586 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280   -0.7461    1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -1.4130   -0.2111 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623   -0.5127   -0.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890   -2.1825    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -1.3509    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -0.7443    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    0.0144    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -1.3834   -1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -1.5078   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.4215    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -0.6086    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -0.7355   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733    0.3508    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564    0.1937   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119    1.3625   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    0.1166   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    2.0878   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    1.4648   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579    2.8631   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -2.5589    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -3.0664   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -0.9369   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -0.8170   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787   -2.4119   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -2.2269   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -0.2931    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837   -1.6601    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556   -0.8713   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    1.0621    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    3.1374   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379    2.0408   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726    0.0123   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558   -1.4905   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9742    3.5750   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    2.9653   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6547    3.1033    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  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 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61116909

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
34
56
39
8
49
90
78
77
55
64
46
79
53
24
54
9
66
22
104
59
83
11
75
48
36
107
94
84
41
88
61
80
98
29
31
95
58
7
76
23
108
63
10
96
38
73
68
51
81
28
97
12
69
52
87
85
18
109
21
65
62
100
43
67
70
13
93
82
91
105
74
102
5
32
106
44
99
14
103
4
20
17
101
71
25
89
35
45
26
40
72
30
16
47
6
42
92
57
15
37
3
60
50
2
19
86
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.33
10 0.3
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.1
17 0.19
18 0.1
19 -0.15
2 -0.19
20 -0.15
21 0.23
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
35 0.4
4 -0.66
5 -0.9
6 0.44
7 -0.14
8 0.54
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 21 hydrophobe
1 3 acceptor
1 5 cation
1 5 donor
6 7 11 12 14 15 16 rings
6 9 13 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
03A491ED00000001

> <PUBCHEM_MMFF94_ENERGY>
70.4675

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16588575509132538891
10447042 23 9655580673404235241
10498660 4 18059853982822674297
11089746 13 18334007302576061782
11806522 49 10519992564660815002
12107183 9 18191294992717115690
12633257 1 17749936821722677627
13103583 49 11675163614766842765
13177829 73 18411133623838379992
13402501 40 18334856083162883357
14251751 18 11023817375979590777
15183329 4 18412544297224856366
15196674 1 18338517546459888244
15238133 3 17313680256349813317
17834072 32 18410294705309489981
17834072 8 18413114970088703566
18186145 218 17749665311629366498
18335252 114 18339633439847513429
19784866 170 15285627790125355398
19784866 240 10807932683070664707
20511986 3 17774711052881369578
21033648 29 17096069373050854589
21503847 285 18113899390159063628
231179 274 18113894978889955978
23227448 37 18413107277992070175
23402539 116 18273212006215224926
23402655 69 18336547222160925428
23559900 14 17203036473986702658
2838139 119 18410852149167721997
335352 9 18409731751303558462
3472631 163 18411135806351543325
4325135 7 18272086115964135407
439807 62 11023521624917197349
474 4 18411419497230931811
5104073 3 17896312683468229328
57724786 102 17822301226855286940
59682541 35 8502361201810815174
59755656 520 17967250910334963339
6328613 192 18262245512259474060
633830 44 18040995197937447946
7808743 9 18411415103716426953
8272917 22 18336544932822654498

> <PUBCHEM_SHAPE_MULTIPOLES>
412.91
12.59
2.37
1.16
1.5
1.06
-0.1
6.73
1.73
1.36
0.41
0.27
-0.38
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
861

> <PUBCHEM_SHAPE_VOLUME>
239.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$