70629077
  -OEChem-05042407053D

 58 58  0     1  0  0  0  0  0999 V2000
   -4.4357    0.2929    1.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    4.4539   -1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -1.8498   -2.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -1.2305   -2.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.0506    0.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3068    1.4478    0.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9408   -0.2490    0.4500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5262    1.7470   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    0.5557   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518   -0.4575    1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    1.8109   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -1.8971    2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    2.7012   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    3.0646   -0.7632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9887   -2.9192    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    2.8415    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    1.3684    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -2.7727    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    1.1339    1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -3.6084   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -0.3261    1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -3.4795   -1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030   -0.5057    2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -2.0718   -2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -0.6405   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    2.0233    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305   -1.3030    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627    1.8835   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    2.6724   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5107    0.8925   -0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -0.0502   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -0.1848    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784    0.1493    2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    1.3150   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    0.1876    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -2.1242    2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    3.2049    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    2.5164   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    3.2626    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    3.4081   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -3.9131    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    0.7775    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519    0.9886   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541   -3.0967    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -1.7287    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    1.7563    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    1.4727    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    4.5911   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -4.6660   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -3.3104   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.9581    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.6659    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -4.1272   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -3.8119   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744    0.0914    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -0.2033    3.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089   -1.5559    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -0.9424   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  1  0  0  0  0
  2 48  1  0  0  0  0
  3 24  1  0  0  0  0
  3 58  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70629077

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.14
11 -0.29
12 -0.29
13 -0.29
14 0.42
15 -0.29
18 0.14
2 -0.68
22 0.06
24 0.66
3 -0.65
34 0.15
35 0.4
36 0.15
37 0.15
4 -0.57
41 0.15
48 0.4
58 0.5
6 0.14
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 15 18 20 22 hydrophobe
4 16 17 19 21 hydrophobe
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0435B6D500000001

> <PUBCHEM_MMFF94_ENERGY>
25.5544

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.88

> <PUBCHEM_SHAPE_FINGERPRINT>
12539773 59 16830128541267218650
12633257 1 18334582368695593880
12788726 201 17195723819597482311
13402501 40 18340492145454051638
17921350 177 18191318258892061188
17974551 9 17459191948636129154
20531524 4 18192160295667317798
22113638 7 18335405907458345088
238918 7 18199455598552276906
3493558 16 17843095233773029902

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
8.01
5.16
2.36
3.41
0.15
-0.58
2.21
4.8
1.89
-2.26
1.4
-2.09
1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
913.113

> <PUBCHEM_SHAPE_VOLUME>
284.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$