70695054
  -OEChem-04262417423D

 56 59  0     1  0  0  0  0  0999 V2000
    0.2713   -0.0510    1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    1.2255   -3.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5446    0.6203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -0.2337   -1.0827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    2.0207   -2.7360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3055    1.7364    2.1750 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -1.3575    0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8059   -2.6119    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.4850    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -3.5096    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    0.3685   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    1.2190    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.5197   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   -3.3294    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -4.5188   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217    0.6016   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    1.4076   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    2.4486    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120    0.7771   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -4.1586    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   -5.3479   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    1.2762   -2.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -5.1678   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885    2.0841   -1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137    1.5214    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    3.2364    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684    1.5648    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101    2.7945    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    1.4138    1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    1.7364   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289    1.5276    2.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155    1.8357    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -1.6861   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -3.1895    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -2.3367    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -1.1573    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    1.0372   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908   -0.1850   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -0.4252   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -2.5545    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -4.6674   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214    0.0060    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    2.8033    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263   -0.1797   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -4.0192    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -6.1333   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -5.8134   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    2.7350   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    2.5592   -3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    4.1936    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920    1.2206    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327    3.4077    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    1.2652    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861    1.8020   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821    1.4557    3.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5477    1.9963    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 22  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 36  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 39  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  5 49  1  0  0  0  0
  6 31  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 20  1  0  0  0  0
 14 40  1  0  0  0  0
 15 21  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 43  1  0  0  0  0
 19 27  2  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70695054

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
187
179
125
55
38
139
36
175
66
82
88
96
152
98
181
174
21
178
8
184
135
44
53
61
206
116
129
163
56
86
150
168
144
182
75
154
151
203
93
156
31
100
137
177
128
84
101
188
170
32
59
159
193
194
50
14
185
160
162
186
85
134
37
132
47
41
3
196
91
25
158
127
157
35
202
54
34
143
67
111
140
190
92
108
189
57
103
33
122
81
176
73
191
102
124
142
169
68
106
74
197
117
18
109
4
95
138
62
97
49
207
52
64
58
145
201
13
126
172
165
24
121
167
166
161
115
198
133
29
46
90
5
130
183
195
192
146
136
9
63
79
94
20
42
51
149
118
7
104
89
2
205
131
69
12
26
72
164
40
153
6
77
204
45
147
78
171
114
43
123
17
141
10
70
105
107
15
22
65
11
120
173
48
87
112
30
113
28
200
99
148
39
27
83
60
19
180
16
199
119
80
155
23
110
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.57
10 -0.14
11 0.41
12 -0.14
13 0.12
14 -0.15
15 -0.15
16 -0.15
17 -0.03
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.62
23 -0.15
24 -0.04
25 0.03
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.9
30 -0.15
31 0.16
32 0.16
36 0.36
39 0.37
4 -0.54
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.37
5 -0.54
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.62
7 0.33
8 0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
6 10 14 15 20 21 23 rings
6 12 18 19 26 27 28 rings
6 5 13 16 17 22 24 rings
6 6 25 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0436B88E00000001

> <PUBCHEM_MMFF94_ENERGY>
95.8704

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.822

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17749954504293134698
10165383 225 18334583425801055708
10985338 15 18410867555347164942
11115154 58 17550649450859275919
11331351 85 17619628420274912238
12166972 35 11819285463651626753
12422481 6 17821739350522057992
13383665 225 17899711330388318812
14068700 686 18043245743594972285
14150022 121 17834670879298184152
14294032 229 18188494691630897116
14363568 33 17977665308073656334
14705955 166 17477463766469901016
15183329 4 12679184885973040005
15219462 58 17907615482587292489
15324884 4 17460875086211163927
15338160 23 18048600610298834848
16114785 44 18199748222626369303
17913733 40 18336266760290283040
19319366 153 18130221553988846496
1979834 28 18042142980855787541
21304303 172 18048879890020042079
21772528 278 18343586269336635580
255183 313 18259982708264315620
27425 322 18202285800989359172
283562 15 17901650890000297514
376196 1 16305932657768178068
38570 142 18060424607798491240
50009960 94 16155704456252503673
508180 173 16200434701988314544
59755656 520 18413670219128898088
6523845 18 18263373516557321398
6698420 124 18343869922684607432
7399639 24 17968938561555895061
9658208 31 18337685186847226126

> <PUBCHEM_SHAPE_MULTIPOLES>
626.88
14.69
6.59
2.21
10.79
13.59
1.29
-22.87
-8.29
-0.44
-0.32
-2.91
-1.87
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1361.714

> <PUBCHEM_SHAPE_VOLUME>
337.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$