71322489
  -OEChem-04252401303D

 45 47  0     0  0  0  0  0  0999 V2000
    0.5215   -0.6706   -1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    3.8672    1.7035 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079    0.6556    1.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    2.2196   -1.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    1.3681   -2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176    1.3764   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    0.5706   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350    0.3692   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    1.1314   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -1.3815   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    2.2305   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -0.9122    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.9073    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.7026   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534    2.2813    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842    0.0523    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -3.8234   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -2.8586    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5790    2.8006    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098    0.5714    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    3.1450    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    1.3488    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -5.1003   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -4.1353    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572    1.9455    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -5.2562    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055    0.6776   -3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    2.0171   -3.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    2.9216   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    2.8197   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    0.7907   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    0.6538   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    2.1260   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    2.8330   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -1.5317    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    2.9822    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256   -1.0203    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -3.7244   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -1.9966    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925    3.8697    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3517   -0.0931    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -5.9732   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -4.2569    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6115    2.3496    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -6.2503    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2 21  3  0  0  0  0
  3 22  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 18 24  2  0  0  0  0
 18 39  1  0  0  0  0
 19 25  2  0  0  0  0
 19 40  1  0  0  0  0
 20 25  1  0  0  0  0
 20 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71322489

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
110
92
104
15
85
101
2
111
10
36
6
20
93
14
30
80
69
95
47
113
44
23
52
78
99
45
100
40
19
26
9
97
60
58
98
5
29
82
7
108
66
103
38
73
112
37
56
8
3
105
94
86
50
89
106
64
24
71
55
65
107
74
109
70
41
102
11
87
42
33
28
12
76
72
39
32
68
96
91
22
84
79
13
21
75
67
83
51
4
61
46
81
88
27
43
35
16
62
17
90
77
34
48
63
53
54
18
57
31
49
59
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.62
10 0.31
11 0.4
12 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 0.36
22 0.36
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.56
33 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 0.14
7 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
4 4 5 6 11 hydrophobe
6 1 7 8 9 10 12 rings
6 13 15 16 19 20 25 rings
6 14 17 18 23 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04404B7900000001

> <PUBCHEM_MMFF94_ENERGY>
69.9994

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17979068611290646707
10692045 39 18272091552812216732
11552529 35 17831855029940140052
11582403 64 17989489649317908885
12160290 23 17609228092637552079
12633257 1 18338218475888694648
12677640 9 18340479088400407818
12717326 135 15143480560929266165
12788726 201 17397003708118142230
12839892 36 18188499081066218441
13140716 1 18408612452339709895
13692114 37 18262810665457447003
14363568 33 18048307852559270674
14444916 359 18336265649017418366
14739800 52 18058449803500856225
14866123 147 18265047123463256362
14955137 171 18051700936251396174
15420108 30 18410005516329117687
15927050 60 18411987983376560246
17818456 19 17902514023206259278
17974551 9 17914040148340868040
17980427 23 17265245472372592509
17980427 26 18341326691474074541
20642791 268 17839737072005988163
21049683 271 17901123931461282254
21120745 212 17182517611185612468
212916 134 18412267271787376229
21304253 13 17400927397414560621
23559900 14 18049442540026508713
5104073 3 18120676651759480625
5385378 56 18265907864873756681
58807428 26 18335423482205843084
6371380 46 18341619213876829188
6679774 75 17822024099018924082
67856867 119 18266463105851063137
79837 15 18264494068808296131
9981440 41 18336273422491116483

> <PUBCHEM_SHAPE_MULTIPOLES>
520.12
9.99
6.96
1.5
5.84
10.7
-0.5
-12.3
5.48
-5.81
2.12
-1
-1.08
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1121.653

> <PUBCHEM_SHAPE_VOLUME>
280.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$