54684046
  -OEChem-04242414183D

 44 45  0     0  0  0  0  0  0999 V2000
    0.1096   -0.8128    0.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    2.9003    1.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    2.9003   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    1.9302   -0.6970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255    0.7715   -0.1307 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    0.7555   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373    0.1589    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    2.1373   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963   -1.2507   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    2.7358   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3201   -1.7896    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601   -3.2048    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149    1.1393    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    2.0852    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -1.1319    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -0.1946    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351   -0.6160   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    1.6859   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -2.5257    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -1.4601   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -3.3732   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -2.8409   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    0.8260   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    0.0620   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    0.1329    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    0.8223    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    2.0572    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794    2.8176   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -1.9188   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   -1.2347   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    3.7364   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    2.8353   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826   -1.1381    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -1.7859    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    1.2195   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290   -3.8884    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383   -3.5695    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830   -3.2396   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    1.1193   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -2.9938    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420   -1.0524   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -4.4502    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236   -3.5013   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -1.5429   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 44  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684046

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
126
50
179
70
177
5
67
41
143
95
92
14
69
156
180
25
49
75
66
182
137
36
112
176
119
160
141
173
136
102
79
32
183
71
40
96
64
167
74
37
178
131
144
152
48
35
146
57
30
169
77
27
54
53
135
106
52
61
109
127
98
166
125
139
94
165
23
103
174
24
161
99
154
85
13
10
88
115
175
31
111
120
12
117
87
21
121
20
65
148
11
51
114
45
86
105
26
2
56
181
91
158
62
113
15
82
3
97
4
59
93
151
58
6
19
163
130
129
116
46
22
101
84
76
78
29
132
162
80
100
68
153
122
90
171
17
33
150
63
7
107
43
39
8
18
34
108
128
16
47
157
159
72
60
81
73
83
134
44
172
9
147
149
124
118
89
55
42
28
123
145
38
142
110
133
168
104
140
170
155
164
138

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.3
13 0.03
14 0.62
15 0.03
16 0.05
17 0.12
18 0.62
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
3 -0.57
35 0.37
39 0.37
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
44 0.45
5 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 6 7 8 9 11 hydrophobe
6 15 17 19 20 21 22 rings
6 5 13 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0342698E00000001

> <PUBCHEM_MMFF94_ENERGY>
43.2235

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17911221034861037711
12107183 9 18339370660140957201
12403259 226 18340483495058127697
12555020 224 18336537223092231221
13533116 47 18338235002241899868
13911852 28 18123188163344094287
14251751 18 18342174466990458026
14251764 75 9257020383454338938
14420673 8 18338802191644969134
14790565 3 17692537710796502369
14866123 147 18340774754354778809
15042514 8 18411419483860687681
15196674 1 18338236067330843028
15352361 1 18410293618962235038
16120349 21 18341063921238050083
17492 89 18337391664144585830
21279426 13 18336256929679536535
21478907 32 18338801229445447441
23559900 14 18339071683209217376
3004659 81 18187925153239945460
316301 35 18411415116727838576
335352 9 18410293606066810021
44062 13 18335703814869056372
5104073 3 18130514122861094072
559249 180 18263361408633063160
56633871 153 18339934701342755482
7970288 3 18051691349921464055
88748 71 18335989773754726650
9709674 26 18189903204343264464

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
13.16
4.53
0.74
20.82
0.68
-0.02
14.08
0.28
0.21
-0.05
0.18
-0.23
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.399

> <PUBCHEM_SHAPE_VOLUME>
241.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$