5392
  -OEChem-04172420113D

 47 48  0     0  0  0  0  0  0999 V2000
    0.0031    3.7004   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048   -2.7852   -0.2579 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -2.7837    0.2597 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -1.5528    0.1176 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677   -1.5531   -0.1173 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590   -0.0636   -0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647   -0.0686    0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849   -1.2229    1.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1404   -2.0166   -0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387   -2.0180    0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -1.2249   -1.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    2.5675   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    2.5696    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    0.7993   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    0.7999    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    2.5925   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    2.5943    1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    1.6583    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    1.6600   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    1.7084   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    1.7095    1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    0.7743    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.7752   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -2.2170    2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4051   -2.0899   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035   -2.0912    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602   -2.2217   -2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    3.2934   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    3.2955    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    1.6260    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    1.6277   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    1.7317   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    1.7323    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    0.0888    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    0.0893   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842   -1.8486    3.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778   -3.1367    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5919   -2.4170    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2423   -1.1162   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7645   -2.8413   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4495   -2.3793   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468   -1.1161    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587   -2.8383    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462   -2.3867    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828   -2.4305   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640   -3.1368   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -1.8512   -3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 21  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 23  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5392

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
41
18
38
58
43
3
63
52
15
40
61
44
60
25
11
4
53
14
62
10
50
65
77
12
74
57
26
19
13
34
69
42
36
79
20
39
51
78
46
24
22
75
27
56
23
66
67
72
33
76
68
2
49
28
64
9
21
54
16
73
29
5
48
55
70
45
47
35
37
30
32
31
17
6
8
71
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.2
10 -0.55
11 -0.55
12 0.1
13 0.1
14 0.08
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.28
26 0.28
27 0.28
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 1.49
5 1.49
6 -0.35
7 -0.35
8 -0.55
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 12 14 16 18 20 22 rings
6 13 15 17 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0000151000000001

> <PUBCHEM_MMFF94_ENERGY>
60.0907

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18411706504521126410
10928967 22 18410582785539914850
10981352 41 18131062770626180039
11796584 16 18193832644479995372
11809386 21 18114458946745514440
12422481 6 17775294854431527959
13383661 66 17773895111985188310
1361 87 17895765118172493275
14251751 18 18334572400561646850
14866123 147 18339362955903460529
14950920 106 17131833209337209121
15320291 9 17764026161385602774
15510800 12 18338498798927537256
20775530 9 18410016528487594667
21315759 227 18267016164199383644
21401589 2 10879995766013824925
21682296 61 18413108390283240879
23559900 14 18335688421854876356
25122255 55 18410291415301010509
2838139 119 8141547677673816569
316301 35 18410847776943567312
3862424 121 16952840469057863795
439807 62 18040721341969067523
44062 13 18260263010868390157
463206 1 18335704961514587307
508706 21 17967526861909280235
5104073 3 18060699493947535641
5309563 4 18413386523084461285
56633871 153 18267873955252824523
5718773 13 18338784676245745794
57724786 102 10231762175877915652

> <PUBCHEM_SHAPE_MULTIPOLES>
539.68
16.56
4.71
1.92
0.03
0.92
0
-19.67
-0.01
-0.01
0
0
-1.12
1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1043.711

> <PUBCHEM_SHAPE_VOLUME>
330.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$