65919
  -OEChem-04262404053D

 41 43  0     1  0  0  0  0  0999 V2000
   -7.7083    1.4736    0.2572 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -2.9805    0.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -0.2487   -1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    0.9436    1.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -0.6423    0.4891 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.3935   -0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174    0.4984   -0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -0.5114   -0.3794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9862    0.2940    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -1.9420    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -1.9655    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -0.2060    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -0.0121   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -0.0230   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397    0.7546   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    0.6569    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    0.1180   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207    1.3464   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -0.9144   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    0.7088    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0292    1.8065    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500   -0.4544   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940    0.9061    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321   -0.4880   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    1.1686   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    0.6029    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -2.6935   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -2.1571    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    0.7257    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175   -0.9972    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    1.8487   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    0.4394   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -0.1049    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    1.6287    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -0.9751   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2130    0.4288   -2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    2.0711   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -1.9768   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322    0.5181   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047    2.8698    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701   -1.1670   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65919

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.06
11 0.57
12 0.36
13 -0.14
14 0.57
15 0.3
16 0.36
17 0.3
18 -0.15
19 -0.15
2 -0.57
20 0.57
21 -0.15
22 -0.15
23 0.18
3 -0.57
37 0.15
38 0.15
39 0.37
4 -0.57
40 0.15
41 0.15
5 -0.66
6 -0.66
7 -0.73
8 0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
5 5 8 9 10 11 rings
6 13 18 19 21 22 23 rings
6 6 7 15 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0001017F00000001

> <PUBCHEM_MMFF94_ENERGY>
60.719

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17385732396016716497
106641 1 11602831223972538772
10835480 77 16845286185519420312
11638347 137 15068624868802049593
11646440 116 18272099309270537425
11823591 26 18335695032040867591
12236239 1 17530681043559539650
12293681 160 17917994958041737059
12516196 113 9007057959017865943
12596602 18 16008754631851473473
12838862 33 18337094702096340525
13288520 33 9727632809213748531
13533116 47 18271526395488861134
13685833 64 10881404227286590453
14251764 18 17240485835586066084
14341114 176 14057002728160299348
14556957 393 14261362400131440506
15183329 4 16916792850990482651
15301273 46 12251895997554620611
15716309 27 14562531786686247225
1577012 14 17822013137554619302
173720 79 18187641405866689770
18006028 8 9439401320238382123
1813 80 10663822987646382314
200 152 14261360149721758182
20157964 124 16773799208336548100
20281389 69 17675923205173682524
20554085 129 18272639143514598170
21033648 29 17916852643286587168
21623969 137 14201391673452242240
221357 26 16845573093318803545
22224240 67 18186519908797139299
23198884 109 16702306737431614249
23402539 116 18341045297985482964
23536379 177 16200439060968259499
23559900 14 17632290215785544360
25147074 1 18262219084946224747
2767999 5 18333729117739667125
2916195 48 18272927249799299217
293599 30 18412263926429351915
4098825 35 16128105434157453889
5104073 3 18188777133233751723
5283173 99 17775008951317492856
5385378 56 18261673671048542682
5758199 1 18411422787518434385
59682541 35 18334303080927992417
59682541 52 16916793942080897060
59755656 520 18333446556273776855
8863177 126 12390641227134254997
9981440 41 18260552221223736779

> <PUBCHEM_SHAPE_MULTIPOLES>
442.65
18.81
1.82
1.19
1.67
1.1
-0.09
-10.82
0.77
1.65
0.31
-2.46
-0.22
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.632

> <PUBCHEM_SHAPE_VOLUME>
250

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$