70621788
  -OEChem-04252407463D

 58 58  0     1  0  0  0  0  0999 V2000
    0.7301    1.5503   -0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -1.9036    0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390    2.4533   -0.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -2.8646    0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    2.3893   -1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -1.1537   -1.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    2.3424   -1.2385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3154   -2.5954   -0.6960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2464    1.6321   -2.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -3.9368   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    0.7818    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -0.5988    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    2.3733   -3.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -4.7627   -1.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    1.6556   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -1.2354   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    3.1100    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -1.7410    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    1.3517    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -1.4096    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    0.5408    2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594   -0.8399    2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    3.1933    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504   -2.0886    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    1.8930    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -2.4742    2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    4.3726    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942   -2.0351    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    3.3495   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -1.9975   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494    0.6232   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.5014   -3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -4.5170   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -3.7770   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    1.8514   -4.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793    2.4349   -3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    3.3901   -3.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -5.6932   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -5.0276   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -4.2144   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    4.1081    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    2.5503    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -1.4436   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -0.8966    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    2.4263    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -2.4875    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    0.9844    2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945   -1.4713    2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    1.2723    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    2.0414    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722    1.3419    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -1.6712    2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -2.6636    2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -3.3842    2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    5.3103    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277    4.4282    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772   -1.7470   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6588   -2.2781    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  2  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 17 23  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 24  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70621788

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
11 0.09
12 0.09
15 0.63
16 0.63
17 0.42
18 0.42
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.28
24 -0.28
25 0.14
26 0.14
27 -0.3
28 -0.3
3 -0.56
4 -0.56
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.57
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.57
7 0.56
8 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 hydrophobe
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 11 12 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
04359A5C00000001

> <PUBCHEM_MMFF94_ENERGY>
56.5022

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18123761850219727680
10675989 125 15677446851230186111
11370993 70 18126561219872400161
114674 6 17401209971712936937
11513181 2 18200612344408188847
12160290 23 18335404769355328318
12422481 6 18334578997620922985
12788726 201 18193852649857320785
13533116 47 17479458937540214601
13583140 156 17390221877876335667
13965767 371 18271239542828058818
18603816 31 15146253580762482784
19319366 153 16961844528379682929
19734167 9 18269553840740700376
22113638 7 17982454003703971603
23419403 2 16333801240115334166
24941158 1 16126713405112765781
35225 105 17544697561718431632
392239 28 17692798703295835296
484985 159 16374060661789202810
5282274 181 18265621970006205969
653340 110 18343864420272241025
86090 222 17253736884232902057

> <PUBCHEM_SHAPE_MULTIPOLES>
541.01
7.5
6.24
2.77
0.43
2.25
1.49
-1.07
-6.95
-6.43
1.46
-0.12
-0.78
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1087.389

> <PUBCHEM_SHAPE_VOLUME>
316.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$