171403793
  -OEChem-08082409523D

 44 45  0     0  0  0  0  0  0999 V2000
   -0.1123    2.1909    0.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.9664    1.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895   -1.1211   -0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -0.6067    0.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    1.6543    0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    0.7749    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    0.3130   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2427    0.0859    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    1.5297    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4054   -0.8283   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    1.7176   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    0.1294    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -0.6993    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    0.7856   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    2.1814   -1.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685   -2.2531    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    1.9570   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    1.7201   -2.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    1.8635    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -1.2989    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777   -2.2278    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654   -3.1172   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019   -2.8916    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274   -3.8257   -1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4391   -0.3015    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635    0.0687    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381    1.9344    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    2.1469    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -0.8473   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864   -0.4253   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    0.2514    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -1.3452    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    0.4484   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    1.5799   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    2.9142   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747   -2.6672    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6855   -2.2416    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    1.0179   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    2.7899   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    2.0904   -3.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022   -2.3965    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -3.5814    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -2.7808   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710   -4.4540   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  3  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
171403793

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
11 0.08
12 -0.15
13 -0.3
14 -0.15
15 -0.15
16 0.2
17 0.34
18 -0.15
19 0.57
2 -0.57
20 0.56
21 -0.14
22 -0.2
23 -0.3
24 -0.18
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
4 0.29
40 0.15
41 0.15
42 0.15
43 0.15
44 0.18
5 -0.73
7 -0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 24 hydrophobe
1 3 acceptor
1 5 donor
4 8 10 16 22 hydrophobe
5 4 6 7 12 13 rings
6 6 7 11 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
0A376A1100000001

> <PUBCHEM_MMFF94_ENERGY>
49.2245

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.766

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18410572885898338189
10498660 4 12324233975895700629
10622 236 18336826485393190887
11607047 403 17767951396257760617
11796584 16 18269840822102977541
12390115 104 12678875966677534308
13422730 153 17749398099938307508
13782708 43 18202279174123957010
13862211 1 17241617105177890800
14251751 18 18272932734894366995
14289585 56 16660638527587880023
14576447 43 17603874338941751664
14765038 42 10375869701336516115
14848178 5 18270108141510532629
15188451 53 18131626773489997625
155225 6 8213048983722994591
18222031 100 17676773055243575680
19303781 99 18040998431842607331
20028762 73 18262801761937533858
20775438 99 17899410075979375371
20843269 155 18200028585934186759
21033648 29 15840995438795811433
23559900 14 16661229004087323816
25222932 49 18057039322907366221
270888 7 9727633899745136203
2748736 6 8501836739228800179
2838139 119 7853558098620896938
3004659 81 17894352146709351657
3882209 13 14927561799970522288
397830 11 18059278921177432440
439807 62 18261398897175407363
44062 13 18409164416589746677
46194498 28 14563403724644127605
5104073 3 17846505863498244337
57634706 229 12462705426752521686
5874358 3 17387108924487855970
6058803 2 18266200459922366285
6608658 132 7997684243791302475
6679774 75 11148354492371004573
6691757 9 17986678074349870265
7471813 234 18114192882507769820
7808743 9 8430313524615230081
7970288 3 18337669715689606615
96874 4 18409725179819589543
9849439 229 8285666199229837127

> <PUBCHEM_SHAPE_MULTIPOLES>
466.34
17.32
3.98
1.82
13
2.85
-0.56
21.08
-0.33
3.5
-1.13
-0.3
-0.19
-5.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.582

> <PUBCHEM_SHAPE_VOLUME>
264.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
