3032780
  -OEChem-06191312343D

 30 30  0     1  0  0  0  0  0999 V2000
   -2.8882    1.1757    0.0676 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    1.9324    2.0650 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    1.3501   -0.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.5140   -0.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7651    0.2240   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    2.0786   -1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -0.9811   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    0.2777    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -2.1700   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -0.9113    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    1.5112    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -2.1351    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -0.5961    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -1.1449    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5271   -2.1253   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    2.2663    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    1.3899   -2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    3.0274   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    2.2580   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168    1.0510   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -1.0379   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    1.2255    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -3.1228   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -0.8843    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -3.0607    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -1.1040   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138   -0.7611    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394   -0.7406    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -2.4911   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -2.5768   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3032780

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.37
10 -0.15
11 0.58
12 -0.15
13 0.37
14 -0.29
15 -0.3
2 -0.38
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
4 0.44
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 2 acceptor
6 5 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002E46CC00000002

> <PUBCHEM_MMFF94_ENERGY>
29.2727

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18271229638712153807
11118852 30 18059575836145353711
11769659 78 18409448064038966393
12400797 245 18411696552327592622
12824470 246 18342178877832051057
13083527 12 18260819440908403796
14178342 30 18197502813717966289
14251705 54 18412266129637162231
14251757 5 16613099767961784111
14350558 41 18410296904105892265
14787075 74 17914891174160778976
15375462 189 18200045065591319595
15415430 10 18335135363057364498
17834072 14 18260259733507117129
18186145 218 15430038785963687173
19141452 34 18192993721297279593
20361792 2 17460335260261488612
20626108 58 18187910799010661267
20645477 70 17895477054652328283
20671657 53 17894908520967089551
20681677 274 18128807556677192594
21250096 35 18273209812035777267
21452121 199 18335409201619308633
23419403 2 18051657118873359185
23532345 88 18260268585614075669
23557571 272 17703237230334161891
3797600 57 17561081432203529976
59391676 29 18409167744466409133
81228 2 16738344137091412908

> <PUBCHEM_SHAPE_MULTIPOLES>
311.41
7.37
2.85
1.41
6.3
0.42
0.05
5.8
0.35
0.34
-0.15
-0.32
-1.05
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.815

> <PUBCHEM_SHAPE_VOLUME>
190.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$