4929
  -OEChem-05042418323D

 35 35  0     0  0  0  0  0  0999 V2000
   -3.3273    2.2270    0.2537 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    1.8343   -0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -2.1259    0.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -0.1629    0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -0.0628    0.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    1.9632    0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    1.1189   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -2.9510    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    0.6460    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    2.0288   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -3.0545   -1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -4.3291    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    1.1965    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -0.7152    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    1.2731    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217    1.1137   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    0.2488   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -2.5331    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    2.8470   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -2.5403    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.0476    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    1.4898    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206    0.1286    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    2.9253   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    1.5068   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    2.3591   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -3.7066   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -3.4670   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -2.0773   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -4.2511    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -4.9739    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -4.8248    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809    0.8374   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829    1.6269   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6662    0.2116    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4929

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
124
134
115
104
126
93
107
53
27
120
17
118
163
52
18
159
83
102
138
22
129
77
135
144
131
76
148
25
7
123
110
84
150
71
34
73
154
21
111
37
109
160
69
117
145
57
165
101
114
125
35
108
15
151
140
45
141
61
42
99
4
122
112
133
116
130
75
88
26
85
136
72
78
155
157
63
142
8
54
31
119
32
82
156
90
147
146
48
166
81
74
80
137
153
11
46
24
70
56
16
12
95
158
66
49
28
162
94
33
152
149
64
164
161
67
87
39
55
29
50
121
97
60
128
13
36
100
62
65
89
51
68
143
30
43
10
20
79
58
38
98
105
41
139
132
23
86
59
40
103
14
127
92
3
113
96
91
5
106
44
47
6
19
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
13 0.72
14 0.72
15 0.72
16 0.23
19 0.4
2 -0.87
20 0.4
3 -0.87
4 -0.62
5 -0.62
6 -0.62
7 0.37
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 16 hydrophobe
1 2 donor
1 3 donor
3 7 9 10 hydrophobe
3 8 11 12 hydrophobe
4 2 4 6 13 cation
4 3 4 5 14 cation
6 4 5 6 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000134100000001

> <PUBCHEM_MMFF94_ENERGY>
36.5301

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18340767165037199408
12553582 1 17114947146187118214
12592029 89 18338237063989895041
12788726 201 17902225947007304690
12839892 36 18337371778461524827
13380535 76 18408601440217506193
15042514 8 17976830001105619658
15279307 12 18187925136028440968
15669948 3 18192711374500165192
15906896 17 18197773512701138438
16752209 62 18267576004032083754
20510252 161 18200321042483001009
20645476 183 18115595979402793084
20645477 70 18195800766330887933
20671657 53 17474382475084180061
20871998 184 17910969259239397078
21524375 3 18343297050628666493
21665056 4 18337390538715078046
23366157 5 17972886852018881033
23419403 2 17468812486226405001
23557571 272 17840300348572505984
23598288 3 17753063974731896580
23598294 1 18264205996761617728
23728640 28 18338504361411599458
257057 1 17259899049093423633
2748010 2 18337973232564808063
3071541 12 18051139085930590369
3071541 250 17692543208258915997
3071541 37 18337392613342927333
3091708 16 9048854794120422067
352729 6 18337961198282891473
43471831 8 18339075991282799057
458136 41 18266755596828473353
474229 33 18336830900619363345
58807428 26 18411976923407738752
6138700 20 18124038923651571086
7364860 26 18054787282596091529
81228 2 17908410708255104481
81539 233 18335697192124457469

> <PUBCHEM_SHAPE_MULTIPOLES>
308.22
5.97
4.73
0.92
3.45
6.44
-0.07
-6.41
-0.48
-2.77
-0.08
-0.52
0.26
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.338

> <PUBCHEM_SHAPE_VOLUME>
189.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$