71378736
  -OEChem-04252404223D

 28 28  0     0  0  0  0  0  0999 V2000
   -5.1410   -2.0731   -0.3950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -1.8854    1.1766 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -1.9982   -0.8409 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -2.6744   -0.4489 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -0.5478    1.2412 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    1.7060   -2.4318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    3.2031    0.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    1.3543    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -0.0558    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    1.5307    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.3413   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    0.6382    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -1.7393   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    1.5518   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    2.3916    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    1.0657   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    0.2218   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -1.3413    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -1.0066   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -0.1957    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -0.8233    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    1.3716    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    2.5753    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.3802   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -0.2418   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    2.0280   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576    0.5339   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -2.2856    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 18  1  0  0  0  0
  6 14  3  0  0  0  0
  7 15  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71378736

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.14
12 0.17
13 1.02
14 0.36
15 0.36
16 -0.15
17 -0.15
18 0.16
19 0.18
2 -0.34
26 0.15
27 0.15
28 0.15
3 -0.34
4 -0.34
5 -0.62
6 -0.56
7 -0.56
8 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 8 9 10 11 hydrophobe
6 5 12 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0441273000000001

> <PUBCHEM_MMFF94_ENERGY>
35.2541

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18260825956458740564
12363563 72 18341620256789185634
12553582 1 18268724813421129610
12617007 42 17458064876255884293
12969540 37 18410851083889231918
13533116 47 18201157780228502163
14178342 30 17201944547603629451
14863182 85 18047475805054375069
15422964 175 17984977103595387614
15852999 172 17973159818443988745
18186145 218 17822001039370276371
20645477 70 18338791333925206643
20671657 53 18412831265401603897
21069387 34 18060408098123274253
21452121 71 18340499876026016644
23419403 2 18191280763680186084
23557571 272 17895740920374382533
23559900 14 18341321232402114992
25222932 49 17268909483155391287
27216 239 9510871774972171239
33824 294 18197214969283721617
633830 44 8934184506736946651
7364860 26 18341332300690858416
81228 2 17553215302596004200
9709674 26 18262797496949976147

> <PUBCHEM_SHAPE_MULTIPOLES>
356.12
7.97
3.11
1.35
5.71
0.32
-0.52
6.3
-0.47
-3.34
0.08
-0.23
-0.54
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.409

> <PUBCHEM_SHAPE_VOLUME>
207.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$