54691662
  -OEChem-05102420553D

 44 46  0     0  0  0  0  0  0999 V2000
   -2.7240    0.8372    1.6423 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    3.4923    0.9325 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756   -1.9379    2.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233   -2.7704   -2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    2.6695    0.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    0.1741   -2.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950   -1.2294   -1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -0.7460   -1.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    0.9551    1.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    2.6214   -2.9375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    0.0839   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -0.3453    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644    1.3846   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    1.9139    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.0873    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -1.3048    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -1.6139    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    0.1142    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    3.0550    2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -0.9018   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -2.4221   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -2.0041   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -2.3208    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    2.2139    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -2.1193    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -1.5487    3.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    2.0677   -1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   -0.6926   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    0.4614   -3.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -0.4137   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214    1.0427   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671    3.9721    2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    2.5561    2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.7472    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   -3.4055   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -3.2757    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -2.9225    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -0.8319    4.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -1.4710    3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -2.5509    3.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -2.8305    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.1615   -3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076   -0.4551   -3.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101    0.9272   -3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 41  1  0  0  0  0
  4 22  2  0  0  0  0
  5 24  2  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 28  2  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
  9 34  1  0  0  0  0
 10 27  3  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 24  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 25  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691662

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.08
10 -0.56
11 0.06
12 -0.01
13 0.02
14 0.1
15 0.12
16 -0.14
17 0.12
18 -0.15
19 0.29
2 -0.29
20 0.09
21 -0.14
22 0.62
23 -0.15
24 0.57
25 -0.15
26 0.14
27 0.54
28 0.63
29 0.28
3 -0.53
30 0.37
31 0.15
34 0.37
35 0.15
36 0.15
37 0.15
4 -0.57
41 0.45
5 -0.57
6 -0.43
7 -0.57
8 -0.49
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 11 12 13 14 rings
6 15 16 18 20 23 25 rings
6 8 11 12 17 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
81

> <PUBCHEM_CONFORMER_ID>
0342874E00000003

> <PUBCHEM_MMFF94_ENERGY>
72.7514

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.818

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17054168968986174873
10928967 22 18273214213750261966
11582403 64 14707488174198104648
12156800 1 12529510580366415268
12363563 72 17771310180994771384
12539773 59 18117860822884573517
12553582 1 18341607118621377731
12596599 1 17703501186092111307
12633257 1 17059798700880482447
12788726 201 18266456512775882649
13135754 10 17558858124928638457
13383661 66 16324574271626913478
13947920 24 16734974451526002002
14114206 34 18334574637938947069
14251757 5 18056768632519637552
14932701 244 18341062886584136572
15664445 248 17678721565678124357
17809404 112 17840827916088970322
17980427 23 12759355845068811873
19319366 153 17825402777215892849
20429585 67 16661511630193761377
20764821 26 17913485744776488023
20775530 9 18339632438687376071
21133410 230 11294770026232881018
21285901 2 17394959592165278717
21315764 21 16374348695170456851
21591331 117 18269012988678762363
22907989 373 17677039162631908031
25265897 201 17319594370044214871
508180 173 12327568665275577790
574716 61 17897459298123821486
57527585 21 16298972864896338068
7097593 13 13686002224876687114
86090 222 17756144849378935843

> <PUBCHEM_SHAPE_MULTIPOLES>
560.22
9.22
3.83
3.47
6.47
1.59
-1.22
-6.71
-5.37
-3.09
0.46
1.46
-0.24
-1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1185.693

> <PUBCHEM_SHAPE_VOLUME>
313.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$