66280329
  -OEChem-04252417133D

 39 41  0     1  0  0  0  0  0999 V2000
    4.3150   -0.3077    0.9139 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    1.7263   -0.0053 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.2897    1.3845    0.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -0.8676   -0.5202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -1.8642    0.3000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -3.0784   -1.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    1.8024   -0.2785 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9980    3.3284   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    1.2667    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    3.7956   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    3.1936   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353    1.1638    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798   -0.2805    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    0.1188    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -0.6106   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -1.2884    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852   -1.9489   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -2.6267    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -2.9569   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -1.9501   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787    1.4048   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    3.6954   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    3.7704    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.1759    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    1.5677    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    4.8894   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    3.5077   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487    3.5143   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    3.5963    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    1.7102    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    1.2798    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    2.0523    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    0.1649   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -1.0505    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -2.2061   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -3.4117    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -3.9989   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -3.1252   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -3.9266   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  2  0  0  0  0
  4 20  1  0  0  0  0
  5 20  2  0  0  0  0
  6 20  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  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
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66280329

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
104
39
86
120
95
52
38
61
97
21
84
105
51
41
23
81
111
85
77
5
100
110
67
109
74
113
49
11
32
15
79
20
66
99
92
36
31
107
54
57
26
88
102
62
65
73
29
33
82
45
55
4
116
87
89
58
56
83
64
17
27
6
9
114
98
101
75
90
14
80
42
43
22
72
28
48
71
70
117
44
63
78
8
7
119
69
112
30
93
106
37
68
24
18
96
76
25
47
118
103
91
34
13
35
94
2
3
60
53
10
19
46
115
16
108
40
12
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 0.18
11 0.27
12 0.41
13 -0.14
14 0.46
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 0.6
3 -0.85
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.57
5 -0.51
6 -0.88
7 0.37
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 3 donor
1 6 donor
4 4 5 6 20 cation
5 1 4 5 14 20 rings
6 13 15 16 17 18 19 rings
6 2 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
5

> <PUBCHEM_CONFORMER_ID>
03F35B8900000001

> <PUBCHEM_MMFF94_ENERGY>
34.6547

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18410008819037414949
117890 22 18343309132524618438
12363563 72 18335423499338460242
12553582 1 18337126638581077242
138480 1 15167698167159788757
13931106 250 18118394047295538180
14081887 123 18267292141523055378
14251705 54 18266181823319855267
14251757 5 17835549040927524670
1454969 45 18267014150155536368
14863182 85 17831864924991200764
14916288 52 18339649927651728726
15352361 1 18410852191716396674
19141452 34 18270121206263529353
19591789 44 17834117438101545713
19930381 70 18122343738340115723
20645477 70 17830445447358682115
21452121 199 18264760133336938368
22113638 7 18125994107916528470
23114952 82 17753321273643874541
23184049 29 18408889516384909856
23559900 14 18194672890074561225
238 59 17472970083452335599
26353 1 17676489475026216805
4280585 95 18334564768352118376
463206 1 17624969818061737655
5262128 65 18263928898330110483
59682541 52 17694192854571170671
81228 2 18337114470970655913
9709674 26 18125717894780455798

> <PUBCHEM_SHAPE_MULTIPOLES>
390.54
7.83
4.88
1
2.2
2.48
0.03
-7.61
0.07
0.08
-1.23
-0.16
-0.27
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.872

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$