45157897
  -OEChem-04242423583D

 41 43  0     0  0  0  0  0  0999 V2000
   -3.1882    0.3107   -1.1336 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452   -0.0974   -1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407   -0.8365    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    0.1007    1.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -3.2764   -0.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176    1.7173    0.6822 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -2.2816    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.9353   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.4233   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -1.3059    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    1.7704   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.4558    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -2.7957   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -0.5892    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -2.6522    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -1.9983    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -2.1645    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    3.0981   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    2.5094    1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    1.1321   -2.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    4.1219    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    3.8336    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    2.1872   -2.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051   -0.0730    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -2.7331   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    0.9252    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -1.1480   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -3.8793   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -3.3214    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -2.4683    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762    3.3307   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    2.2954    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    1.4667   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    0.9852   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    5.1566   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    4.6429    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    2.3315   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    1.8765   -3.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    3.1427   -2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    0.4368    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031   -0.7552    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 25  3  0  0  0  0
  6 26  3  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 25  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45157897

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
120
36
66
69
80
114
67
92
102
94
22
75
82
25
116
59
13
73
86
56
53
96
6
12
79
110
9
30
40
121
81
11
93
17
51
101
10
55
117
107
27
64
46
61
18
95
97
49
41
77
76
98
90
99
34
89
38
43
105
32
74
50
113
111
39
19
70
5
45
65
118
57
23
35
109
71
20
3
84
15
48
108
103
78
119
33
52
122
44
72
106
7
68
83
54
104
4
21
29
42
115
60
112
62
28
100
26
58
8
47
16
88
24
63
37
31
2
85
87
91

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.08
11 0.04
12 0.23
13 -0.18
14 0.33
15 -0.15
16 0.11
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 -0.15
22 -0.15
24 0.48
25 0.49
26 0.36
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
35 0.15
36 0.15
4 -0.57
5 -0.56
6 -0.56
7 0.03
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 4 11 12 14 rings
6 11 12 18 19 21 22 rings
6 7 8 9 10 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
02B10E0900000001

> <PUBCHEM_MMFF94_ENERGY>
78.5609

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18340497759261261164
10708813 3 18261107453046664056
11370993 70 18124025728694132752
11640471 11 17979635628731103627
12107183 9 17975961074136475842
12156800 1 16304517766607492693
12633257 1 16154576171763136600
12788726 201 18192165999109502452
13965767 371 17683806514608037832
14178342 30 18334578988556552446
14725015 67 15525470163130256804
14739800 52 18197471040383491034
18603816 31 12469179359664345184
192875 21 17968375765973746638
19311894 1 17979394938679752644
19319366 153 17762032374301606159
20567600 299 16608007912306530933
20600515 1 17701550734221964827
20642791 105 18261662706566481551
20715895 44 18115858621596367927
2132832 1 18187924053105722020
22749437 52 18266461992642319173
22956985 138 16748183082105657850
23557571 272 18271810158854939427
23559900 14 17914892033639943986
3493558 16 18200313213574654826
392239 28 18339924921359116906
474 4 17329713120463502913
550186 7 18201726193137529838
57527585 21 16558751174298150729
5895379 119 18336845142804698998
9981440 41 18268697321399259075

> <PUBCHEM_SHAPE_MULTIPOLES>
512.24
9.03
5.09
1.79
10.37
1.62
-0.79
2.74
1.83
-5.77
0.89
1.2
1.3
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1090.982

> <PUBCHEM_SHAPE_VOLUME>
285.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$