71483423
  -OEChem-04192417403D

 45 45  0     1  0  0  0  0  0999 V2000
   -1.0320   -1.1547   -0.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872   -0.4795   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    2.7315   -0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    0.6301    0.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -3.3457    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    2.2289   -1.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    2.1719    0.3184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.2132   -0.2176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8951    1.5094    0.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8759    0.3923   -0.0587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0553   -0.2155    0.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3005   -0.9754    0.3181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1968   -2.1236   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -1.4068    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -0.6293    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -2.2163   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    2.5947   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -1.5487    2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -2.9870   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    3.6106    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    1.3270   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    1.6660    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    0.4326   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -0.3023    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -1.0598    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    2.5023    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -2.1270   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1863   -2.0645    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -2.1168    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    2.6144   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    0.5526    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -0.0170    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    0.0807    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -1.5425   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638   -2.9391   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.9683    2.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -2.3278    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -2.0236    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -3.5715   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -2.3105   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -3.6775   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -4.0619   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643    3.1949    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    3.8749   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    4.5110    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71483423

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.56
12 0.28
13 0.28
14 0.28
17 0.57
2 -0.56
20 0.06
26 0.37
3 -0.68
30 0.4
31 0.4
4 -0.68
42 0.4
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 18 hydrophobe
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0442C01F00000001

> <PUBCHEM_MMFF94_ENERGY>
39.2412

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 15819618450518912452
12553582 1 18337393738339587183
12839892 36 18124583447656676816
13083527 12 18120068809768377890
13140716 1 18336265730072956739
14022347 108 18047488732858846675
14178342 30 18342731897378569795
14181834 199 18262226811343788372
14790565 3 17475818454361215332
15475509 35 17240496805628795659
16945 1 18410294666691415261
19049666 15 17048224940886592482
19591789 44 17836654389114453980
20028762 73 16400300910118019614
20600515 1 18194670489224356928
20645477 70 18194398016779303487
20905425 154 18266465497330182732
21421861 104 18263654029240129875
21501502 16 18337672039646280257
21524375 3 17832709350200517748
21650355 55 18046887321836929538
23184049 29 18408320003737096195
2334 1 18193840568593948955
23366157 5 18041560351029945428
23419403 2 17753572945636335294
23557571 272 18124601886405218926
23558518 356 18261387897162593761
23559900 14 18343024376013506806
2748010 2 17834961867320889479
43471831 8 17975127957184833232
5902787 121 18334009484504136658
7364860 26 18341057384282221892
81228 2 18052542062709227274
90316 7 17900803977998745056
9925002 15 17337558582520290086

> <PUBCHEM_SHAPE_MULTIPOLES>
371.39
6.04
4.44
1.28
1.82
1.57
-0.08
-2.56
-1.7
-1.45
0.96
-1.62
-0.63
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.412

> <PUBCHEM_SHAPE_VOLUME>
220.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$