49859552
  -OEChem-05082421513D

 28 28  0     0  0  0  0  0  0999 V2000
    0.7827    1.1888   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -0.8943    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.4764   -1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -2.1493    0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -0.8245    1.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    1.5007    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    1.3454    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    0.6717   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    1.0248    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -0.2076   -1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   -0.3807   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    0.4986    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -0.7340   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -0.0724   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169   -0.4909    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    2.5360    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    0.8296    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    1.6636    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    1.9916   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    1.7280    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -0.4864   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643    0.8194    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -1.4186   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   -0.4886    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883   -0.9950    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155    0.5862    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203   -0.8183    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -2.6014    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49859552

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
9
70
46
47
75
16
24
76
62
34
69
11
49
7
77
35
17
6
50
43
52
25
59
10
48
4
55
18
23
41
68
39
12
42
26
8
51
44
5
20
40
63
32
14
54
27
38
13
22
19
45
64
31
57
74
15
67
37
3
66
36
2
65
21
28
73
56
58
30
53
61
33
29
78
72
71

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.57
15 0.28
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
28 0.4
3 -0.57
4 -0.44
5 -0.39
6 0.28
7 0.06
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02F8CBE000000001

> <PUBCHEM_MMFF94_ENERGY>
49.3667

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 14923946742908191574
10498660 4 8141788517917707334
11132069 177 16200439087133890525
12119455 92 14045750296440110661
12251169 10 17346600802379043980
12616999 72 17458069287461622862
12633257 1 15912744138743223114
13675066 3 17132120147459513813
14144814 61 17775567571801318068
14252887 29 18040992994450758008
15239191 94 18409164415740167122
15375462 189 18343577452348707000
17846911 113 15913337900818094017
17959699 21 9078852770220113847
20279233 1 17240480351292975152
20645477 70 18187914093240170398
212916 134 15913331282210278191
2255824 54 18339080514247559948
22926399 37 8790882999503388543
23402539 116 16630527332810410933
23463225 33 17846221097938124941
23503953 91 17132111363924365339
23557571 272 16298375890533945860
23590187 39 17530971323356468027
4072396 5 17704078378594429153
42 15 18202007650549235805
4990 188 15936405667363540421
5262128 65 15719967808859258774
5374978 207 17489591190175612913
573450 72 17632858655192511627
90316 7 17847062177315762473
94968 8 18113337509836927090

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
9.05
1.5
1.25
0.87
0.03
-0.01
3.28
3.6
-1.28
0.22
0.02
0.37
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.454

> <PUBCHEM_SHAPE_VOLUME>
163.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$