70292085
  -OEChem-05092421453D

 69 71  0     0  0  0  0  0  0999 V2000
   -0.4795   -2.8670    1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -4.5536   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    1.8034   -0.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    1.4307   -2.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -0.8072   -3.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772    2.7480   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242    3.7060   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    2.7107    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    3.3038    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978    1.7441    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    1.8974    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.2790    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -0.3574    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    2.6694   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    0.9025   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -1.8405    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.4608   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    1.9233    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -2.4718    2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -1.3014   -2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -0.9887    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    1.2235   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    1.9310    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -2.6723   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -2.3625    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    0.5318   -3.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -3.2050   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.5315   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    1.2390    2.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    0.5392    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -1.9313    2.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -5.2947   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    3.0841   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    1.7482   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    4.7146   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    3.7741   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    3.7172    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    2.4331    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    3.3483    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    4.0575    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342    1.8053    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.0890   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    1.6956    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    1.1649    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -0.2816   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    0.1779   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -0.2461    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.1574    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    3.0514   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    3.5681    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -2.3781    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -1.9539    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -1.9258    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -3.5093    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -2.4692    3.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -0.3276    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031    1.2098   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    2.4720    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -3.3474   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    0.9236   -4.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907   -0.0136   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536    1.2445    3.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720    0.0001    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -2.5029    3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -1.4361    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -1.2130    2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -4.9632    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -5.1884   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -6.3502   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2 27  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  4 26  1  0  0  0  0
  5 20  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 16  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 18  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 56  1  0  0  0  0
 22 28  1  0  0  0  0
 22 57  1  0  0  0  0
 23 29  2  0  0  0  0
 23 58  1  0  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  2  0  0  0  0
 26 60  1  0  0  0  0
 28 30  2  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70292085

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
11 0.37
14 0.51
15 0.41
18 -0.14
2 -0.36
20 0.31
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.08
26 0.47
27 0.08
28 -0.15
29 -0.15
3 -0.84
30 -0.15
31 0.28
32 0.28
4 -0.62
5 -0.62
56 0.15
57 0.15
58 0.15
59 0.15
60 0.15
61 0.15
62 0.15
63 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 3 4 15 cation
3 4 5 26 cation
6 17 20 21 24 25 27 rings
6 18 22 23 28 29 30 rings
6 4 5 15 17 20 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
043092750000000B

> <PUBCHEM_MMFF94_ENERGY>
107.4525

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.775

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17824257103337536817
11112662 9 18341899579807569122
11115154 58 16622311944682889671
12156800 1 17390548342486843450
12788726 201 17700115892547215895
13947930 73 17530965757337231762
14251757 17 13542454375936736673
15264996 19 17977681014752817605
17974551 9 18118129301374584432
19319366 153 18113624487120431048
19930381 70 18122621661330633514
23419403 2 17605257507083494269
3383291 50 18342461388154725830
3493558 16 18268704086046576527
35225 105 18048021158927906193
392239 28 18120376454007002531
469060 322 17547521017743299863

> <PUBCHEM_SHAPE_MULTIPOLES>
631.86
7.96
5.75
2.75
0.35
5.44
1.28
-5.53
-4.71
1.19
-0.41
-0.42
1.07
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1314.145

> <PUBCHEM_SHAPE_VOLUME>
358.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$