8143
 OpenBabel01122615033D

 28 27  0  0  0  0  0  0  0  0999 V2000
    5.0019   -0.3930    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -0.3553    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    0.4766   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    0.4942   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -0.3755   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -0.3848    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171    0.4569    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214    0.4626   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853   -0.3817   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -1.0006    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -1.0186   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    1.1366   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    1.1248    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096    1.1230   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    1.1665    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -1.0645    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -0.9937   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -0.9986    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -1.0736   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    1.1589   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213    1.0595    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    1.1390    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364    1.0762   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254   -1.0716    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336   -0.9688   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9691    0.2624    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385    0.1832   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969   -1.0070   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  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 20  1  0  0  0  0
  7 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
M  END
>  <PUBCHEM_COMPOUND_CID>
8143

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
101
85
37
13
4
9
109
2
113
92
122
131
20
61
90
111
104
47
91
70
32
136
19
62
12
52
78
89
80
5
100
23
58
60
117
123
65
73
14
96
132
7
38
95
115
10
59
40
141
79
51
27
8
133
57
64
26
75
134
28
129
135
139
108
69
44
114
140
54
3
53
25
130
71
128
97
137
103
16
55
6
105
21
43
22
35
84
99
106
82
83
49
34
41
11
126
121
86
93
98
30
29
120
102
88
125
87
138
66
118
48
42
67
74
94
15
56
81
68
18
36
76
31
112
107
124
17
119
63
110
116
39
45
127
72
77
33
50
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
27 0.36
28 0.36
8 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 9 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00001FCF00000001

>  <PUBCHEM_MMFF94_ENERGY>
-6.8695

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088958059201
14123238 8 18260830405827580391
17834072 33 18340487871375945373
17834076 25 18410012139009912654
20645477 70 18271528581115590118
20719005 15 18410856563934756866
20767249 13 18410572885645124107
22485316 2 18409727361303805523
23402539 116 18131063832110595997
366044 4 18409448093871979706
42788 4 18410575088968667173

>  <PUBCHEM_SHAPE_MULTIPOLES>
180.23
10.89
0.79
0.61
0.01
0.02
0
-0.92
0
-0.02
0
-0.05
0
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
311.72

>  <PUBCHEM_SHAPE_VOLUME>
119.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$