70422169
  -OEChem-04252408373D

 64 65  0     1  0  0  0  0  0999 V2000
    2.2616    1.5065    0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    2.6030   -0.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -2.1873   -1.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -3.0428   -0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498   -0.0092   -0.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2852   -0.7942   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036   -2.3192   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515    1.5105   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -2.8336   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984   -0.4109    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -2.4800   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    1.9139   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -2.9376    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309    0.2237    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -2.5765    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -3.0063    1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7809    1.0519    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    1.7785    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    1.4087    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    2.4251   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    1.6859    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    2.7020   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    2.3324   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160    1.5991   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886    0.2955   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    1.8920    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -0.7153   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0616    0.8812    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -0.4224    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606   -2.0745   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090   -0.3032    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -0.5648   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948   -0.4667   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -2.7376   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -2.7285   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    1.8780   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278    2.0157    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -3.9262   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -2.4632    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8601   -0.1859   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -1.4940    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.9459   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -1.3974   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    1.4886   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    3.0091   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -4.0241    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -2.4831    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250   -0.0150    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -3.0500   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -1.4950    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -2.5258    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -2.7258    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -4.0909    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    1.4770    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    1.3205    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    0.9071    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    2.7480   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    1.4058    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    3.2070   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    0.0886   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346    2.9056    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9464    1.1094    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5545   -1.1955    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590   -3.1077   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 30  1  0  0  0  0
  3 64  1  0  0  0  0
  4 30  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 14  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 17  2  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 20 22  2  0  0  0  0
 20 57  1  0  0  0  0
 21 23  2  0  0  0  0
 21 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 59  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 60  1  0  0  0  0
 26 28  1  0  0  0  0
 26 61  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70422169

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.14
12 0.28
14 -0.29
17 -0.3
18 0.08
19 -0.15
2 -0.17
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.08
25 -0.15
26 -0.15
27 0.09
28 -0.15
29 -0.15
3 -0.65
30 0.63
4 -0.57
48 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
60 0.15
61 0.15
62 0.15
63 0.15
64 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 30 anion
3 5 6 8 hydrophobe
4 5 8 10 14 hydrophobe
6 18 19 20 21 22 23 rings
6 24 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
04328E990000001A

> <PUBCHEM_MMFF94_ENERGY>
77.2145

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.351

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 17904769873073585886
11186622 123 18410292493227415311
11479125 193 15552446397666146114
11991303 11 14418429822493411249
13402501 40 18410295800536563562
1361 2 18260842526632219108
14394314 77 18411981347187773393
144659 178 18261967356648879213
15001296 14 18410295808883892223
15968369 153 18343309188179799754
16110190 28 18342183224428547095
18608769 82 18341615889524403054
20721686 56 18408325476090336675
20764821 26 18116736168692254983
21197605 99 18341613763320880246
23559900 14 18343574149087087089
338550 245 18335428962494617596
354706 132 17750253433969911647
3680242 22 18261674766623769402
4093350 32 17346325834235381063
4340502 62 18343299237542538588
437795 51 17417800786791797360
463206 1 18409739481954553533
469060 322 17749388135603716062
66674814 147 18115301301475048751

> <PUBCHEM_SHAPE_MULTIPOLES>
593.91
16.71
4.31
1.38
10.2
2.24
-0.14
-0.28
-3.52
-1.64
0.29
0.85
0.28
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1212.105

> <PUBCHEM_SHAPE_VOLUME>
343.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$