65277078
  -OEChem-04242401443D

 37 38  0     1  0  0  0  0  0999 V2000
    1.9986    1.8839   -1.5230 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    1.6720   -0.4585 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.5192    0.5237 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    1.0628   -0.8052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    1.2165    0.4771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6867    2.1786    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.2025    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871    3.6095    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    1.3082   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -1.0871    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.6241   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -0.4138    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    0.4184    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489   -1.7746    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365   -2.3934    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   -1.9303   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -2.8149   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -2.6284    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    1.2237    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    1.8356    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    2.1758   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    2.2488   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    3.6535    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    4.2409    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    4.0413    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -0.7701    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    0.0438   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373    0.1211    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -0.5826    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879   -1.6248   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239   -2.3156    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -3.0820    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -2.2576   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -3.8316   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -2.7729    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -2.1790   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -3.6148   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65277078

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.18
10 -0.15
11 -0.15
12 0.18
13 0.34
15 -0.15
16 -0.15
17 -0.15
2 -0.85
22 0.4
26 0.15
27 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
4 -0.51
5 0.51
7 -0.14
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03E40C9600000001

> <PUBCHEM_MMFF94_ENERGY>
25.8511

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410860966619438478
11578080 2 17702370944173767273
12500047 106 18199459961964879752
12553582 1 18195814200139224499
12788726 201 18341060695934128665
128993 33 10231480769367324690
13583140 156 17345732163024411568
13911987 19 17250622443916045828
14178342 30 18337662045357518664
14251705 54 18262234555307401570
15003188 3 17123401879144963782
15099037 8 18335137622162637384
15375462 189 18049734210712338867
15906896 17 18411987936242215121
19141452 34 18193833735348363066
20197701 30 18051963732900464001
20291156 8 18337955721909354246
20361792 2 17840591719053009557
20442098 301 18413110563146412930
20645477 70 17897714603337699287
21524375 3 18053663573518793561
21731228 192 18053953844409003233
21731516 1 18127414668406994415
23419403 2 16173885945420886857
23500284 5 18337392759207934355
23559900 14 18268412672563009560
23598288 3 18341063994226484061
23598291 2 18115038406759001676
23728640 28 18269551654865895515
463206 1 17978495761248710687
5262128 65 18113615728980747922
532947 4 17261312497366662807
603831 33 18193002731943501180
6138700 20 17187851917607099503
6992083 37 18261676948134898060
7097593 13 18336272262417773512
81228 2 18339067268394495313
90316 7 18200323241943716409

> <PUBCHEM_SHAPE_MULTIPOLES>
359.34
6.6
3.91
1.32
5.2
0.52
-0.33
-2.52
0.98
-2.66
0.23
-0.17
-0.02
-1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.446

> <PUBCHEM_SHAPE_VOLUME>
212.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$