70478751
  -OEChem-04232411033D

 54 54  0     1  0  0  0  0  0999 V2000
    1.7150    1.1178   -0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -2.8851   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5739    0.5560   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118    0.2980    1.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    0.6522   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8403   -0.1196    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894    0.0877    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1567    0.3987   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    0.8795   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3401   -0.4518    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    0.3520    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6471    0.0343   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    0.4828   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -0.8083   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -0.5425    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.8626   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -1.4986   -0.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0790   -1.1879    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    0.2170   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539   -0.8844    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044   -0.4220   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5190    0.1761    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6633    1.1611    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7496    1.5244   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    1.7026    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961    0.6391   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8829   -0.0715    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7221   -1.1776    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    0.1175    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -0.9643    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3067    1.4421    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019    0.3835   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    0.8394   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.9409    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -1.4986    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4146   -0.4201    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    0.4432    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -0.7071    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6164   -0.0179   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4794   -0.5863    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    1.0700    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -0.8477    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808    1.6608   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -1.4901   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -1.9722    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    0.5240   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735   -0.8388    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -3.3039   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085   -0.4641   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0571    0.4548    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3109    2.0640    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3656    2.2164   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0995    0.6337   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5997    1.9904    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 48  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  3  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70478751

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
11 0.28
13 0.08
14 -0.14
15 -0.15
16 -0.15
17 0.56
18 -0.15
19 -0.15
2 -0.68
20 -0.29
21 -0.14
22 0.71
23 0.28
3 -0.43
4 -0.57
42 0.15
43 0.15
45 0.15
46 0.15
47 0.15
48 0.4
49 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
1 4 acceptor
3 5 7 9 hydrophobe
3 6 8 10 hydrophobe
6 13 14 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04336B9F00000001

> <PUBCHEM_MMFF94_ENERGY>
39.0958

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.609

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 12901546840703757134
10162869 55 12247676080991911392
10299344 5 18260546736913833274
106641 1 11241970378476606586
10674148 151 18333729131083440384
11211813 89 18411698785631529764
12838862 33 15339115728724792102
13885169 127 18202566168581808448
14251764 46 12463570677910402608
14251920 17 7925622303647682742
15461852 350 8070029978384037986
18335252 98 12829483736497302952
20105231 36 16587743148860383762
21150785 3 10375871878810581345
21267235 1 16950280720114954268
21403212 168 18411980248398286079
21591340 7 10807937060101431020
21792965 68 17774731883910618873
232437 2 18410574007280746634
246663 6 14562530678421082897
28498 318 17988926665563703422
33684 2 14045741521964070248
5283156 175 18187365429360617572
5381727 24 18272369802865015967
57828716 8 12391510863411826300
59682541 35 12179848307500456189
67123 10 8214144058458525480
9663363 56 10737284654856032531

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
37.48
1.44
1
57.4
0.7
-0.01
-9.88
-3.4
-2.59
0.19
-1.03
-0.05
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.083

> <PUBCHEM_SHAPE_VOLUME>
280.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$