5353001
  -OEChem-12162311073D

 39 38  0     0  0  0  0  0  0999 V2000
   -2.4728   -2.0475   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -0.0339    0.7903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    1.3430   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536    0.0753    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2269    2.6093    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    1.3299   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -1.0934    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -1.8057    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -1.8699   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -0.9513    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -1.8815    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -0.6889   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    0.4634   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    0.6853   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    1.7995    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    2.0662    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923    1.3514   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -0.8122   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.0867    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    2.7076    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    2.6132    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    3.4993   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    2.1841   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538    0.4190   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191    1.3897   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    0.6834    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -2.6609    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -0.9056    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -2.0050   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -2.7743   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -2.7556   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -0.0798    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -0.7806   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    1.2734   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.1170    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    2.6331   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    1.2048    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    2.2939    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    2.9234    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  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 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353001

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
79
198
4
82
51
62
100
54
22
29
57
7
41
178
86
60
188
24
77
14
144
131
195
109
177
83
129
146
201
2
34
56
172
64
72
92
66
13
124
162
128
31
99
176
181
111
28
27
202
95
71
17
74
103
32
85
6
84
98
33
130
149
167
44
42
67
3
93
171
199
69
125
65
96
15
183
158
59
39
48
20
23
9
81
179
90
115
53
114
193
154
192
80
102
104
36
75
150
169
35
155
135
132
161
118
138
133
19
184
89
21
156
46
55
110
182
123
58
43
25
191
101
107
11
117
16
97
170
134
200
45
61
196
157
204
105
145
91
153
52
12
122
151
127
8
187
38
185
106
78
141
121
166
5
126
68
30
173
148
164
163
87
165
116
180
47
160
50
76
175
142
73
137
174
18
49
40
159
119
26
152
113
108
88
207
190
10
63
136
94
120
112
203
206
143
186
140
189
147
197
139
168
70
194
205

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.14
11 -0.29
12 -0.29
13 -0.15
14 -0.15
15 -0.29
16 0.14
2 -0.73
26 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.3
7 0.62
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 2 donor
3 3 5 6 hydrophobe
4 8 9 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051AE2900000001

> <PUBCHEM_MMFF94_ENERGY>
14.0488

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342182162949132880
11715629 250 18260553311696854535
12633257 1 15791734143752710794
12769317 202 18272928349838584240
13103583 49 14634864245566940492
13551218 46 9294985978806166017
13740256 8 8935011369303140514
14123255 352 18408882975339648048
14123255 52 18408609145151666103
14178342 30 17458918148581983562
14187579 7 17774724156220773609
1420 369 9799399014984122397
14251732 14 16271916160528204357
14251732 17 18409726305453909960
14251757 17 18272374178392303153
14251764 38 18267865175870419788
14252887 29 9222938245648971206
15061688 2 18342459300715925050
15342816 4 12175629426088129662
17959699 21 18341335513273459880
19752476 56 18270403789330901816
19782 4 18409731785410101850
20388580 30 11023829487771554522
20645477 56 18337965557479602507
20871999 31 13254805658995588014
21095088 737 18272377429788099769
21452121 103 18408602540019303842
22950370 63 9006794106903861578
23016692 55 10231764404664599688
23503958 8 7997978963566412910
23559900 14 18270684134921890706
2838139 119 18131345337141813760
312425 83 17489031431319777789
5104073 3 18114187384917145003
633830 44 18127413350374462511
8217 86 9439410159729502936
960060 61 15195289690009589450

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
12.73
2.83
1.26
2.99
0.42
-0.34
11.71
0.89
0.4
0.49
0.25
0.25
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.938

> <PUBCHEM_SHAPE_VOLUME>
196.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
