61116907
  -OEChem-05052415573D

 38 39  0     0  0  0  0  0  0999 V2000
    5.7656    1.6867    0.0351 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749    1.3616    0.5260 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -1.2645   -1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -1.6104    0.3232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815    2.9173    0.2690 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -2.2674    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -1.2899    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -1.1540   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -0.4954   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -1.4588    1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613   -1.2167    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -0.4547   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    0.8877   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202   -0.3089    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.4532   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    0.5261    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -1.2480   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    1.5183    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   -0.6175    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120    0.7657    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    3.2695   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -2.7693   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   -3.0576    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -0.8556    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -0.9814    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -2.4511    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -1.8602    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -0.5048   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    1.4729   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842   -0.2659    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836    1.0874   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -2.3263   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4827   -1.2031    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    3.4630    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    3.3739    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    4.0862   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    3.3803    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    3.3388   -1.0935 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 20  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  2  0  0  0  0
  9 17  1  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  1  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  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 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>
61116907

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <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 -0.15
18 0.1
19 -0.15
2 -0.19
20 0.19
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>
03A491EB00000001

> <PUBCHEM_MMFF94_ENERGY>
70.5939

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18059857225127304872
10968037 57 9871477525175178221
12555020 224 9295289405233626169
12596602 18 17894346700452976041
12633257 1 16081370812619688980
12788726 201 17536895620661674410
12895836 83 17703788175711377734
12895837 130 17984701384091696628
14341114 328 18260829280509375171
14739800 52 18339628054027076864
14787075 74 18261392273850436299
14848178 5 8502379914577368528
14849402 71 18113616799229301936
15142526 21 18042120041572525624
15163728 17 17560254521901974285
15188451 53 13840271428921330617
17349148 13 11746944161691526075
17959699 21 18270682082079841592
193927 3 7853564759877640297
200 152 11527954469410618998
21734292 116 18412823620603215664
21756936 100 18268985552865557654
21864079 5 18410854399798779956
23227448 37 18199748209788180214
23559900 14 18052821338837541751
245318 6 17606132920445910204
270888 7 18340205297426066632
2838139 119 18272082812459226908
3472631 163 18343302586788724972
34797466 226 18131639971850392319
38570 142 17097238210494848708
392239 28 17969236675552370027
465052 167 8574419954893872105
474 4 18040439875471534399
5104073 3 18040716973908336675
54446538 1 18410289186128568272
633830 44 18339640049090298374
76465 3 9007059062808792682
7808743 9 18270959163051618750
7970288 3 9222967958417607400
960060 61 12463564097656580122
9981440 41 18261395593528094098

> <PUBCHEM_SHAPE_MULTIPOLES>
412.91
12.71
2.75
1.18
1.54
1.83
-0.04
9.6
1.4
0.91
0.32
0.39
-0.49
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.492

> <PUBCHEM_SHAPE_VOLUME>
240

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$