57863864
  -OEChem-04252406203D

 46 47  0     0  0  0  0  0  0999 V2000
    4.0484    1.5868   -0.1052 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    2.7038    0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    0.8832   -2.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5749   -0.7879   -0.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -1.3389   -1.5695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151    0.7401    0.8770 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -4.7023    1.8346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190    1.7675    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    1.5053    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    2.9616    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707   -2.5029   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    1.3525    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233   -0.0608   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -0.1062   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    0.8028    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.5769    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -1.5508   -2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    4.3619    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    1.5305   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.4591    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122    0.9964   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993   -0.9932    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393   -0.2654   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -3.7651    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422   -2.0828    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    2.2703    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.5419    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -2.5276   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -3.4002   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -0.7566    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -0.3098   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -1.6810    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -2.6024    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -2.3027   -3.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543   -0.6243   -2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -1.8988   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    4.6373   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    5.0322    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    4.5324    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201    2.5128   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -1.0418    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    1.5667   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866   -1.9782    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   -2.8440   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966   -2.0823    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8695   -2.3415   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 24  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57863864

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.46
10 -0.04
11 0.3
12 0.43
13 0.29
14 0.57
15 0.05
16 0.2
17 0.3
18 0.18
19 -0.15
2 -0.28
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.36
25 0.28
3 -0.57
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.66
6 -0.57
7 -0.56
8 0.05
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 7 acceptor
5 2 6 8 10 12 rings
6 15 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0372EEB800000003

> <PUBCHEM_MMFF94_ENERGY>
52.3895

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 17894923956942784758
114674 6 18339365287204993379
11578080 2 17678726843844317148
12553582 1 17983590601930957531
12788726 201 17691422814320935264
13083527 12 18265604391258847554
13464513 79 17917719040747295596
14068700 675 18046058259947533650
15635459 17 18201729456843182439
17492 54 18126590009407489204
20567600 347 18335700593670185674
20600515 1 17621306945222882482
20645477 70 18197777902548332281
20775530 9 18118413842857860023
20905425 154 18126853698918890628
21197605 99 17552360294930044103
21421861 104 17979653246623791760
21452121 199 18267583503345591576
23184049 29 17980201877214198632
23419403 2 17613403707450963956
23559900 14 18263919934548584630
239999 70 18059300979781213485
25222932 49 18270676588606180543
404807 78 17388554970887878235
460360 51 18263649455327007825
463206 1 18409169913251444179
59755656 215 18336821000856934979
6669772 16 18197493142164090504
9795274 37 18263370200220498651

> <PUBCHEM_SHAPE_MULTIPOLES>
485.79
8.9
4.91
1.67
14.36
2.26
-0.62
3.09
-0.56
-5.05
2.73
-1.47
1.05
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
996.088

> <PUBCHEM_SHAPE_VOLUME>
282.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$