54737181
  -OEChem-05032416443D

 46 48  0     0  0  0  0  0  0999 V2000
    2.5457    1.8307   -1.3369 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    3.3906    0.4048 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -0.0055   -2.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -1.4939   -0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -3.1206    0.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    0.2237    2.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0794   -0.4711   -0.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    3.0090   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -1.2176    0.9732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    1.1166   -0.8000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    1.3349    3.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -0.0268    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    0.3346   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.9194    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.9869    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073   -0.4623   -1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -2.0578    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -1.6164   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    0.8001    2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    3.2935   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    0.0598   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    2.4689   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -1.2250   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403    0.3132   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -0.7181   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -2.2563    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -2.0029    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -2.8358    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430   -1.5716    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351   -1.4665    1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -2.2729   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    4.3061   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    2.8944   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    0.8156   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413    1.2939   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -3.2776    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138   -2.8485    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063   -0.6579   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    1.8025    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    1.2692    4.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -2.8720   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -3.5349   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -3.1302    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9704   -1.1956   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873   -1.9569    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8566   -2.3554   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  2  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 34  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 35  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54737181

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 -0.55
11 -0.8
12 0.06
13 -0.01
14 -0.09
15 0.1
16 0.12
17 0.62
18 -0.14
19 0.72
2 -0.29
20 0.29
21 0.12
22 0.57
23 0.08
24 -0.15
25 0.08
26 -0.15
27 -0.15
28 0.28
29 0.28
3 -0.53
30 0.37
31 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.45
39 0.37
4 -0.36
40 0.37
5 -0.57
6 -0.57
7 -0.36
8 -0.57
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 donor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
5 1 12 13 14 15 rings
6 21 23 24 25 26 27 rings
6 9 12 13 16 17 18 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>
54

> <PUBCHEM_CONFORMER_ID>
0343391D0000000F

> <PUBCHEM_MMFF94_ENERGY>
97.3553

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.969

> <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 18337123280006342332
13533116 47 18128819832173914737
13726171 33 18128279838663045964
13782708 43 17631730595334559071
14022347 108 18187639262762632497
14866123 147 18267587897572304721
14955137 171 18336834208124047931
15664445 248 18119528983834975876
17909252 39 18408890629208532208
19319366 153 17749385992531696642
21279426 13 18335974312642867789
21304303 94 17458347471987047738
23559900 14 18270964677837028399
24893992 56 17917437502670311905
2818148 4 18190738622837681825
3004659 81 18113618959128710766
6823239 73 18336546143849769169

> <PUBCHEM_SHAPE_MULTIPOLES>
554.35
11.23
3.83
1.9
13.08
1.4
-1.12
-8.5
3.19
-0.7
0.02
-2.77
0.64
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1170.492

> <PUBCHEM_SHAPE_VOLUME>
312.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$