71191324
  -OEChem-04262401593D

 36 36  0     1  0  0  0  0  0999 V2000
   -1.8893   -0.3621   -1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    1.9837    1.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -1.6191    1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    1.9843   -1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6274   -1.3690   -0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    1.4501    0.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0698   -0.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    0.9785   -0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6274    0.7824    1.2090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5976   -0.4021    1.2861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5887   -0.3990    0.1138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0893    0.8077   -1.3132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4707   -1.6440    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    0.3932   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -0.7320   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -0.3981   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.5242   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    1.9991   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    0.6187    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -0.3701    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    0.4915    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    0.6664   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -0.8568   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   -1.9019    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -2.5011   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    2.6925    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -1.6151    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    2.0168   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -0.9314   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -1.6336    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755   -2.1721   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -0.2073    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821    0.5224   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994   -1.7126   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   -1.2640   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455   -2.4514    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  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 22  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71191324

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
70
96
17
86
58
73
51
43
57
7
95
59
102
2
74
53
45
55
21
30
35
93
15
42
69
100
18
64
14
65
12
101
6
39
22
76
99
94
68
91
97
82
48
72
77
38
63
27
41
23
62
79
25
46
60
85
5
36
11
32
75
81
49
37
88
9
3
44
56
103
67
47
29
52
90
10
19
98
89
4
20
78
61
66
83
84
34
31
16
80
54
26
87
24
28
92
8
71
50
13
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.68
23 0.37
26 0.4
27 0.4
28 0.4
3 -0.68
31 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043E4B1C00000001

> <PUBCHEM_MMFF94_ENERGY>
28.8437

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.016

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 11674891004455054678
10680689 15 17604443894834065596
11315181 36 18341332198444878434
12251169 10 14908183070660461642
12916754 54 18410577284303759988
13024252 1 13695878029717088313
15163728 17 13407896061668516519
16752209 62 17385992971059884344
16945 1 15936680566993286217
187816 3 16443061716411919735
19862831 5 14996288037343532774
200 152 18272649056341074302
20374829 77 18187077381881664191
20645476 183 13695588888028432971
20871999 31 17095520673751286212
21637258 2 17774993631258890119
22713019 99 17968090971345901827
2306618 200 18337392630327650064
23402539 116 18272652333343059859
23403322 49 18335139748583074390
23559900 14 17895474847118356940
27216 239 9727339230507624806
3286 77 18273216430284825336
59755656 520 18120088390967769101
76465 3 17917425497033932343

> <PUBCHEM_SHAPE_MULTIPOLES>
309.66
8.74
1.83
1.33
11.43
0.2
0.13
-5.74
-1.58
-0.84
0.09
-0.98
0.41
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.436

> <PUBCHEM_SHAPE_VOLUME>
180.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$