60411153
  -OEChem-04252402503D

 58 60  0     0  0  0  0  0  0999 V2000
   -1.6685   -1.6737   -1.3428 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -1.2609   -1.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    1.6177   -1.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    4.2379    0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -2.7849    0.4118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    1.1156    0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -2.4912    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.0322    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178   -2.8126   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822   -0.6791    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999   -2.4582   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   -1.0040   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -3.8102    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -2.1272   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -2.5626   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -1.6482   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   -0.4531    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -2.8688   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604   -0.4787    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    0.8510   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200   -2.8945    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5277   -1.6994    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    2.2736   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    2.3541    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    3.4942    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    3.3335   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    4.5541   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    4.4736   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    3.5792    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    2.8548    2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -3.1282    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -0.3356    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -0.8509    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863   -3.8800   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -2.2740   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -1.2350    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221    0.3862    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631   -2.6389   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724   -3.1173   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315   -0.8030   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -0.3433   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -4.7374    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -4.0261    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335   -3.4790    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -3.6306   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -2.3500    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -3.8138   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451    0.4439    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   -3.8447    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427   -1.7195    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    0.3919    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    1.5140    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    3.3462   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    5.4521   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    5.2998   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    1.8464    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    2.8142    2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    3.4094    2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  2  0  0  0  0
  4 29  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60411153

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.33
13 0.3
14 0.57
15 0.29
16 0.1
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 0.54
21 -0.15
22 -0.15
23 0.12
24 -0.15
25 0.09
26 -0.15
27 -0.15
28 -0.15
29 0.42
3 -0.57
30 0.06
4 -0.57
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.37
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.55
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 16 17 18 19 21 22 rings
6 23 24 25 26 27 28 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0399CD1100000001

> <PUBCHEM_MMFF94_ENERGY>
86.6147

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18265904545259702198
10675989 125 16679773049342263373
11059048 146 17112132396019215052
11513181 2 17770221870969063374
12788726 201 18116718400259850435
138480 1 18337956791598557247
14020679 6 18188224113239444203
14040221 10 16699529391869947171
14251757 5 18049722918979736020
14363568 33 18340773740199216784
15927050 60 17691695905553477118
16120349 306 17695061493819391897
20028762 73 17619907704975569999
20101258 96 18337118873681015939
21344244 246 17980183499735500559
229767 44 17691663994484635856
463206 1 18266743476499387560
469060 322 17677343697087441198
5309563 4 18409446994592200681
5776283 40 18050020071684888460
6287921 2 18198897205052845779
9981440 41 16678937416283383441

> <PUBCHEM_SHAPE_MULTIPOLES>
593.67
10.92
7.31
1.32
0.04
7.65
-0.21
-10.04
-0.96
-3.05
-0.07
-0.48
0.08
2.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1237.041

> <PUBCHEM_SHAPE_VOLUME>
337.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$