65270292
  -OEChem-05062401283D

 42 43  0     0  0  0  0  0  0999 V2000
   -1.3326    1.9308    1.2128 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    1.1891   -0.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -0.0220   -0.4004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    1.0540    1.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    4.6792    0.0410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -0.9189   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    0.0883    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446   -0.6757    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169   -0.8427   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -2.3481    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    0.3567   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    2.3097    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    0.9451    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -0.8058   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.5609   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.6784   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -2.0117   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838   -1.7571    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -3.0904    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -2.9631    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506    0.3178    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -0.7407    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7030   -1.4145    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -1.0717   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    0.1615   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -1.5542   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -2.4366    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -2.6183   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142   -3.0911   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.9555   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -0.0020   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    2.0606    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    2.4826    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    3.8324   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    3.3865   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232    0.2503   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -2.1302   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    5.5178   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    4.8776    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956   -1.6588    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -4.0300    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -3.8033    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  2  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65270292

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
11 0.51
12 0.37
13 0.46
14 -0.14
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.82
20 -0.15
3 -0.57
36 0.15
37 0.15
38 0.36
39 0.36
4 -0.51
40 0.15
41 0.15
42 0.15
5 -0.99
6 0.18
7 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 cation
1 5 donor
3 2 3 13 cation
3 3 4 7 cation
4 6 8 9 10 hydrophobe
5 1 3 4 7 13 rings
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03E3F21400000001

> <PUBCHEM_MMFF94_ENERGY>
42.2419

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18052533562916746397
1100329 8 18123748918784829512
11056379 131 17834684795050147998
11265709 11 18339644429919360490
11578080 2 18040988510557922108
12553582 1 18339092475119452159
13004483 165 18122048806808347539
13083527 12 18342162401757416836
13140716 1 18122348140274970626
138480 1 18410012147858394576
13931106 250 17614276672085668052
13955234 65 18265901439486436281
14178342 30 17914344480494724291
14787075 74 17192640810832037773
15375462 189 18412830174553952063
15415430 10 18337669703105326746
15927050 60 17764312039330337790
19591789 44 17402616745058202426
20291156 8 18338520711903838290
20600515 1 17913497830666642136
20645477 70 18190450739917393187
20671657 53 18409446960232189431
21250096 35 18336260124602857159
21421861 104 18270418160323181657
21452121 199 18271796943382630953
21650355 55 18122622747762277952
2255824 54 18339932626678372524
23366157 5 18335429022656262461
23419403 2 17770460262907255073
23559900 14 18410567426984511593
25147074 1 18060146470412192353
257057 1 18265332815870679980
3091708 16 9285533468171576688
314173 41 18411429392334519423
6443956 14 18335700503238306980
6992083 37 18053962648933665505
7097593 13 18340220591445625977
7364860 26 18338800129628020480
81228 2 17840599093174447733
90316 7 18051702040025855368
9981440 41 17905042912835163457

> <PUBCHEM_SHAPE_MULTIPOLES>
395.52
7.91
4.55
1.09
4.91
4.52
0.15
-6.24
-0.61
-4.5
-0.4
0.56
0.02
-1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.064

> <PUBCHEM_SHAPE_VOLUME>
233.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$