71315874
  -OEChem-05092411553D

 35 35  0     1  0  0  0  0  0999 V2000
   -1.1604   -1.5105    0.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    1.3464    0.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -0.6616   -2.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   -3.1289    0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -1.0830    0.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -0.2721   -0.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    3.1552   -1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -0.5647    0.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -0.0742   -1.4071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0571    0.4949   -0.6793 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8775   -1.1574   -0.5804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9394   -0.6265   -0.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1377   -2.1733   -0.0357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0746   -0.0910    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -0.1739    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462    2.6587    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    0.4339    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    3.4281    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    0.7258   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    1.0550   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -1.7019   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -1.2167   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -2.7232   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    0.7974    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    0.1464    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -0.3723    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    0.0381   -3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -3.9428    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -0.7191    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.1542    2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    0.4528    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    1.4556    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    3.0262    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    4.4769    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577    3.3747    2.0330 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 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71315874

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 0.28
11 0.3
12 0.28
13 0.56
14 0.28
15 0.57
16 0.66
17 0.06
18 0.06
2 -0.43
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.57
8 -0.73
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
044031A200000001

> <PUBCHEM_MMFF94_ENERGY>
32.5336

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.871

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18410017675381084395
11132069 177 18272644671015863370
12423570 1 8667725559477904535
13132413 78 18409456881854894349
13764800 53 18267295431199218672
14142880 1 16985434404298329512
16945 1 17822006531795100238
20344682 10 18409448076697190347
20388701 513 18335425604072726257
20510252 161 18408888408467820864
20511035 2 17696762425222088513
20600515 1 18266483020765329397
21061003 4 18410293635883543961
21524375 3 17623276183533624004
23419403 2 17469571449781840463
2748010 2 18265877202796255797
3250762 1 17553502283409181631
350125 39 17904773180267072594
394222 165 16591726739279942973
568465 68 17969243251020965787
5845 1 12096247709565532222
589210 1 17833270813768057771
81228 2 17976566939107270625

> <PUBCHEM_SHAPE_MULTIPOLES>
324.37
4.5
3.38
1.54
1.29
2.68
-0.7
-1.1
2.09
-0.55
0.69
0.12
0
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.485

> <PUBCHEM_SHAPE_VOLUME>
187.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$