71378746
  -OEChem-04242419573D

 32 33  0     0  0  0  0  0  0999 V2000
   -5.8333   -0.1677   -0.7122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -2.1163   -1.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    2.2307   -1.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    1.0982   -0.0149 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    0.3691    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.0037   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    0.5560    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116   -0.4270   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    0.3074    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    0.1770    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    0.1958    1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    0.0493    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.1095   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    1.3291   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.2038    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    1.1590    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -1.3071    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -0.1366   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    1.0902   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -1.2974   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -1.8404    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    0.1803    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311    1.5677    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934    0.0589   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -1.1182    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -0.5161    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    1.2317    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    1.1292    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -0.6049    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -2.1062    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    2.1646    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -2.2801    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  3  0  0  0  0
  3 14  3  0  0  0  0
  4 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71378746

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.4
11 0.14
12 -0.14
13 0.36
14 0.36
15 -0.15
16 0.16
17 -0.15
18 0.49
2 -0.56
3 -0.56
30 0.15
31 0.15
32 0.15
4 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 5 6 7 8 rings
6 4 12 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0441273A00000002

> <PUBCHEM_MMFF94_ENERGY>
44.0858

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18130210654648902312
11401426 45 18113898273150912744
11806522 49 18060140929091867087
12011746 2 18410293605639541878
12236239 1 16081366354084985291
124424 183 17385729105433399489
14115302 16 18271528701584994959
14573314 32 18343866593536072824
14787075 74 17274818099364875746
14911166 2 17675924304832671777
14943859 89 8070027757258295712
14993402 34 18259988192958599746
15848700 24 18186519904233412932
18222031 100 18334575750509699436
192875 21 18408608093079916053
200 152 17346877849697834987
20645477 70 17846221003992176534
21267235 1 18261401065653532083
21682296 61 17344925014226874230
22079108 93 17275090765674742954
23402539 116 18333725819336425109
23557571 272 18335140838950840925
23559900 14 18341888657843256272
2916195 48 8934711163773994742
3286 77 17988925540187469376
34797466 226 17846228807863545484
474229 33 17917991698066619662
59755656 215 18343866602142260783
7495541 125 15554156081743036955
9981440 41 17034452981627624801
9999458 23 17846489374685842528

> <PUBCHEM_SHAPE_MULTIPOLES>
357.36
10.96
1.61
1.1
0.95
0.01
-0.02
1.17
-1
0.06
-0.55
-0.1
-0.15
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.232

> <PUBCHEM_SHAPE_VOLUME>
202.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$