6423311
  -OEChem-06181301533D

 35 35  0     1  0  0  0  0  0999 V2000
    0.5489    1.1151   -0.1362 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6898    0.4600   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.3833    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    2.5011    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    0.4494    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   -1.0618   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -0.8747   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    3.4479   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    1.1042    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252   -1.8399    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -1.5360   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    0.4430    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169   -0.8771    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -2.9478   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -0.1253   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    1.2175   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -1.1494    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    0.2585    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642    2.6668    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572    2.7385    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   -0.3079   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880   -1.7422   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4318   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    3.3233   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546    3.2968   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    4.4852   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    2.1270    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -2.6220    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109   -2.3182    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544   -1.1787    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    0.9551    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -1.3796    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -2.9807   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -3.5394   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -3.4302   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6423311

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.84
11 -0.14
12 -0.15
13 -0.15
14 0.14
2 0.37
23 0.15
27 0.15
31 0.15
32 0.15
4 0.37
5 0.1
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 10 hydrophobe
6 5 7 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0062030F00000001

> <PUBCHEM_MMFF94_ENERGY>
37.2704

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18118682115437054968
11578080 2 17968359222192512764
12553582 1 18409732854899526958
13931106 250 18119507870102036404
15279308 51 18342176729979007759
15375462 189 18335714878820699416
15442244 35 18340773731672533601
16945 1 18200330891243313317
17804303 29 18202289082507714794
20361792 2 17822007614453614150
20645477 70 17904750434453180151
20871998 184 18196372516054827724
21501502 16 18055644068795451303
21650355 55 18340761547008460120
22445834 79 18195537101849986187
2255824 54 17903643230311766388
22959321 94 18336260129462262154
232386 152 18411989074086639582
23402539 116 18200302213810274005
23419403 2 17199061726726048081
23463225 33 18410862048877227222
23552423 10 17979079610796901861
23598294 1 18120652423183902984
257057 1 18338790208416889228
57426455 70 18335997371472550905
58807428 26 17910690773512575443
6992083 37 18341626892587186425
7364860 26 18126289889560865240
74978 22 18339644567764509007
81228 2 18195541298138808776
90316 7 18337674096819778376

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
6.01
3.38
0.89
5.59
1.68
0.01
-5.1
1.42
-0.29
-0.76
0.02
-0.01
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.448

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$