62443
  -OEChem-04252406043D

 30 32  0     1  0  0  0  0  0999 V2000
    5.9684   -0.5843    0.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684    0.5843    0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    0.4007   -0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.4007   -0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826    0.0584    0.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7825   -0.0583    0.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7120    0.7370   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7119   -0.7371   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -0.5933    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    0.5935    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    0.2028   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.2028   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    1.2965   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    1.0937   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -1.0937   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -1.2966   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    0.4050    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109   -0.4047    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    0.8357   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299    1.5396    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364   -0.8359   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3295   -1.5396    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -1.0546    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -1.3687   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152    1.0549    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    1.3688   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    2.3085   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    1.9719   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -1.9719   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -2.3087   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62443

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
18
23
1
2
53
27
40
49
17
7
19
52
54
4
21
13
5
48
25
6
33
31
46
11
15
50
28
12
30
20
38
42
41
14
47
16
37
24
10
55
29
8
32
51
9
34
44
43
22
45
35
26
39
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.3
10 0.38
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.1
18 0.1
19 0.1
2 -0.3
20 0.1
21 0.1
22 0.1
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.36
5 -0.05
6 -0.05
7 -0.05
8 -0.05
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000F3EB00000003

> <PUBCHEM_MMFF94_ENERGY>
53.2576

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16773797000327595752
106641 1 18338517542164759026
11287383 113 15213305248418717380
11401426 45 18344145895375278895
11796584 16 16008750208319404795
12236239 1 18410573993741385784
12714333 28 13039185905244545802
13288520 33 14201398279111773943
13533116 47 17458900454007197162
13760787 5 18114459058414346060
13862211 1 18407757049478352943
1420 363 17458346329625895562
14251718 22 11169911684320467267
14251752 14 10447661162062638123
14251764 46 17275103929338080694
14350574 20 7997963570872797211
15048467 5 17132114640989687138
17834076 25 15339119039316421384
187816 3 8935000377796060388
200 152 12829205572602474735
20281389 69 17775565329880962152
20645477 56 16630525133322581133
20645477 70 11675143849454323992
20735858 18 18343865524184324123
21267235 1 18334295324085329218
21637258 2 15647046101164780939
22224240 67 18272364291271942731
23402539 116 17489581281854710165
23402655 69 9295020033543301163
23559900 14 7925614593405861734
25147074 1 18194401323296752351
26918003 58 17603589633980439513
2916195 48 17060334128366823859
29717793 49 8214148477979905928
42630746 31 18131636651725128206
42788 4 18411136939405134000
4340502 62 15338841975440072548
4463277 17 18334012795902757748
465052 167 17748832920854765114
474229 33 18411700984828650815
59755656 520 14189570827831321124

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
14.27
1.15
0.77
0
0
-0.06
0
-3.51
0
0.12
0
0
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.148

> <PUBCHEM_SHAPE_VOLUME>
175.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$