4284157
  -OEChem-04162405313D

 40 40  0     0  0  0  0  0  0999 V2000
   -4.2141    1.0408   -0.1470 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5565    2.0031   -0.1306 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    3.2468    0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -0.1493   -0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    1.9785   -0.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    1.3910   -0.3247 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   -2.5690    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -1.6847   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -1.1503    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957   -0.3321   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -2.8836   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -2.7502    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -2.4878    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -2.5219   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.0164    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    1.4148    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    2.1067   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    1.2254   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    2.1058    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -3.2730    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851   -1.5975   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -0.9354    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -1.0593   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -2.2664   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -2.7323   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -3.9308   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -2.1408    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -2.4861    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -3.7963    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -2.6836    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -3.4505    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -1.9352    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -1.9939   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585   -3.4847   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -2.7188   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.7140    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -0.4630    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    3.1762   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    2.9884   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    0.5146   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  2  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 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
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4284157

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 -0.14
15 -0.15
16 -0.09
17 -0.11
18 0.5
19 0.72
2 -0.38
3 -0.57
36 0.15
37 0.37
38 0.15
39 0.37
4 -0.73
40 0.37
5 -0.43
6 -0.43
8 0.18
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
3 7 11 12 hydrophobe
3 8 13 14 hydrophobe
5 1 10 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00415EFD00000001

> <PUBCHEM_MMFF94_ENERGY>
27.8006

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.167

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412266146484423414
117890 22 18341336591310472014
12038231 1 18410573972288408319
12553582 1 18196648712464152855
12555020 224 18265322907745073485
12596599 1 18127702530206309482
12596602 18 16772401827135089195
13402501 40 17609223694633577059
13533116 47 18271802394055065817
13911882 115 17988361443720944838
14251705 54 18410578409047166630
14466204 15 10990883141451958385
14916288 52 18196375818774187918
15352361 1 18338796710976399678
15537594 2 18269287913714236887
17492 89 18410576171359286079
18681886 176 18191587656901660180
20291156 8 18410292484436721650
20645477 70 18338233765412910908
20681651 13 18131074843995423025
21054139 6 18337391668835159988
21315759 227 17896035627749777867
21315764 371 15912173496076016103
21634736 98 18263364703078987058
21673915 165 18338796818424246750
221490 88 18409455765205582362
235170 7 17023736952429461887
23559900 14 18411694357953056672
314173 41 18336552607780863268
4283 87 18336257972882329178
445580 102 18192156112111371155
463206 1 18194967563338137651
474229 33 18265051526073487176
5309563 4 17832994115296666403
556388 4 18408879663534935915
6433294 58 18411699898091090154
6823239 73 17986682472095395494
9709674 26 18409452449121415298
9795274 37 18260265252451000386

> <PUBCHEM_SHAPE_MULTIPOLES>
377.9
9.66
4.4
0.98
1.58
1.14
-0.03
2.58
0.32
1.28
-0.22
-0.16
0.84
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.108

> <PUBCHEM_SHAPE_VOLUME>
232.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$