71122
  -OEChem-05072415483D

 30 30  0     1  0  0  0  0  0999 V2000
   -2.7239    0.4955   -0.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -1.1230   -1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -0.0523   -1.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    0.4770   -1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    0.4175    0.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    0.8738    1.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    0.0244    0.1593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9330    1.3840    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    1.3183    0.6294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4461   -1.0471    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -0.2879   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    0.1153   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959    2.6775    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -2.3908    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -3.4613    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    0.5792    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    2.1865    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782    1.5935    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    0.8229    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -1.0962    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -0.8254    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    2.5696    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    3.3368    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    3.1595   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -2.5194    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059    0.5841    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -4.4146    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -3.4084    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    1.0196    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    0.9521    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71122

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.14
11 0.66
12 0.57
14 -0.29
15 -0.3
16 0.69
2 -0.57
25 0.15
26 0.37
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.37
4 -0.57
5 -0.49
6 -0.8
7 0.12
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 1 7 8 9 11 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>
5

> <PUBCHEM_CONFORMER_ID>
000115D200000001

> <PUBCHEM_MMFF94_ENERGY>
33.6352

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
12532896 13 18340771455144597057
13024252 1 12829474978731717487
14713566 1 18043231629983712371
14817 1 15689765345146093647
15309172 13 17749393641493195840
15775835 57 18268995288965801257
15906896 17 18340494455714031183
16945 1 18337953505584630914
18186145 218 18337112241977405708
19765921 60 18271524174404914681
19873495 37 18342460305310764061
20524608 308 18338244854971067786
20645476 183 18188791495045265084
20653085 51 17917718989070550840
21339142 149 18270674384865281962
21524375 3 18127416652698151121
23402539 116 18341038731281252151
23419403 2 17269468034819558923
23559900 14 17203325573390251376
298252 57 17774720853405804509
305870 269 18191308178208139473
3071541 236 18334573594103898706
3250762 1 17111552945175754903
5706482 22 18334851706068189787
68419 9 17840832271507613703
6992083 37 17749387100569240636
7364860 26 17834116338373178979
74978 22 18261396706309400604
81228 2 18044946915388886386
81539 233 18117845395688957313

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
4.98
2.8
1.33
4.3
2.6
0.38
-4.24
-0.31
-1.94
-1.08
0.16
0.2
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.572

> <PUBCHEM_SHAPE_VOLUME>
170.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$