11168541
  -OEChem-05012417493D

 69 72  0     1  0  0  0  0  0999 V2000
   -5.6037    0.4917   -2.5465 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532   -1.1724    2.8918 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395   -1.3616    2.3303 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -2.6269    1.3869 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403    2.2703    1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    2.4292    1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   -0.4115   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    1.3586   -0.2116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.3606   -0.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    0.4507    0.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4753   -0.5212   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070   -1.8364    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -1.8304    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    1.0812    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    0.0280   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.9374   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    2.7173    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -0.5099   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    0.8509   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    2.1568    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.7364   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372    1.6114   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -1.5017   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    3.4677    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    3.7983   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    1.0182   -2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844   -2.0148    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    0.6651    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080    1.5529   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -1.9417   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769   -0.3398    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632    0.5479   -1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -2.9679    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478   -0.3984   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -1.5668    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.8948   -2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   -3.4080   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -1.3517    1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795    1.2236   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640   -0.6315   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4484   -0.2024    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929   -1.8442    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080   -2.7052   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808   -2.3821    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107   -2.2977   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    0.4148    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    1.3627    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -2.0028   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    2.6561    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    2.8114   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    4.3440    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    3.8265    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    2.8505    2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    4.4642   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    3.4605   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    4.4269   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    0.6427   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    1.8774   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251    0.2587   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    0.6916    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    2.2686   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -1.5678   -2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -3.3807    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7942   -1.1776   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -2.0745    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -0.4935    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -1.7937    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -3.2399   -3.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584   -4.1504   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
  5 49  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 48  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 21 50  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  1  0  0  0  0
 23 30  2  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 33  2  0  0  0  0
 27 35  1  0  0  0  0
 28 31  1  0  0  0  0
 28 60  1  0  0  0  0
 29 32  2  0  0  0  0
 29 61  1  0  0  0  0
 30 36  1  0  0  0  0
 30 62  1  0  0  0  0
 31 34  2  0  0  0  0
 31 38  1  0  0  0  0
 32 34  1  0  0  0  0
 33 37  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 37  2  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11168541

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
10 0.37
13 0.37
14 0.28
15 0.41
16 -0.15
17 0.2
19 0.12
2 -0.34
20 0.57
21 0.16
22 -0.14
26 0.3
27 -0.14
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.14
32 0.19
33 -0.15
34 -0.15
35 0.14
36 -0.15
37 -0.15
38 1.16
4 -0.34
48 0.15
49 0.4
5 -0.68
50 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
68 0.15
69 0.15
7 -0.84
8 -0.62
9 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 5 acceptor
1 5 donor
1 6 acceptor
3 17 24 25 hydrophobe
3 7 8 15 cation
5 7 10 11 12 13 rings
6 22 28 29 31 32 34 rings
6 23 27 30 33 36 37 rings
6 8 15 16 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00AA6B1D00000001

> <PUBCHEM_MMFF94_ENERGY>
151.0589

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18270407062682207102
11007060 377 17988912392928637648
11488393 25 17557996039056633910
11513181 2 17914616059972859007
11578080 2 17201338905859844338
11828532 37 17099204214542664739
12128747 34 18187933833343042442
12156800 1 10103457269683329675
12422481 6 18340782510517277482
131258 38 17176033765489374899
13782708 43 18270121202527373886
13811026 1 18334010614375830443
15183329 4 17989201539191926886
15328829 1 17896337951230382492
15361156 5 18337112388866032982
21796203 349 18124627359328783137
23559900 14 18259699021206205781
23569914 152 8354660506069226088
23569943 247 17057533526882316094
24893992 56 17241336914787429139
3383291 50 18271799082946848374
392239 28 18342750623641052673
4258327 124 18041287651468324636
4403749 210 18411410684032153228
57527295 17 18123161573908142069
57527358 35 16371868403270210693
57527452 28 17703781536472732199
6009941 240 17458059348322114030
9896288 288 17915185615390743521

> <PUBCHEM_SHAPE_MULTIPOLES>
726.25
15.03
3.97
2.02
23.01
0.46
0.31
-0.45
3.71
-2.5
-0.13
-2.97
-0.69
1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1575.447

> <PUBCHEM_SHAPE_VOLUME>
401.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$