65280850
  -OEChem-04262423133D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.1155    2.2531    1.0911 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    1.7976   -0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    0.5145   -0.7449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    1.3327    1.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274   -0.5118   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    1.2984   -0.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8333    1.8278   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    0.4934    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151   -0.4226    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -1.9507   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906   -0.2651   -1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794    1.4515   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.2170    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -0.8497    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.9755   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483    1.8315    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -2.2413    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -2.3669   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070   -2.9998    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    1.7082    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941    2.9218   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    1.4507   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775    0.5712    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -0.6135    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -1.1550    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -2.1594    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -2.1094   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -2.6923   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -0.3787   -2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    0.7502   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942   -0.9707   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    2.7447   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.2743    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -0.5135   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584    0.8399    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862    2.5108    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812    2.1968   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -2.7338    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -2.9581   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -4.0832    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280850

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.18
12 0.2
13 -0.14
14 -0.15
15 -0.15
16 0.27
17 -0.15
18 -0.15
19 -0.15
2 -0.9
3 -0.57
32 0.36
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.51
40 0.15
5 0.18
6 0.41
7 0.18
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 2 donor
1 3 acceptor
3 3 4 8 cation
4 5 9 10 11 hydrophobe
5 1 3 4 8 12 rings
6 13 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03E41B5200000001

> <PUBCHEM_MMFF94_ENERGY>
38.014

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988351689121799737
11578080 2 17823410496780771404
12400797 292 18409453565797198602
12553582 1 18047192951324921970
12596599 1 18055643823586936586
12788726 201 17703802379627629897
13083527 12 17897981613344072640
13533116 47 18272929423912450827
14178342 30 18411133598411961416
14223421 5 18410854322067680724
14251757 17 17678713684528739413
14787075 74 17843400936781634128
14863182 85 18263092144369733654
15099037 8 18270681939728709825
15375358 24 17894904161559583277
15375462 189 18271809055533192937
15536298 74 18413112748920600832
15635459 17 18259708904147071259
20291156 8 18339365154330045251
20442098 301 18200872872850098847
20645477 70 18336536162551605879
21634736 98 18338521837422692086
21731516 1 17972602086865145658
23184049 29 18268145345002414472
23559900 14 18128528271748680416
2871803 45 18409448089713831340
33824 294 18335419092838969506
34934 24 18272649099501802461
474229 33 18337668749954870296
5262128 65 18268716012859313414
58051976 378 18335414716151477948
7364860 26 18412825763949307274
74978 22 18050566244519760852

> <PUBCHEM_SHAPE_MULTIPOLES>
379.92
7.86
3.12
1.24
4.67
0.98
-0.01
0.67
-0.7
-2.65
0.4
0.41
0.07
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.948

> <PUBCHEM_SHAPE_VOLUME>
225.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$