70721137
  -OEChem-05052423053D

 58 60  0     1  0  0  0  0  0999 V2000
    2.3250   -1.5737    2.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -1.5787    1.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    1.4842    0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -0.7044    0.4468 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231   -0.0326   -0.4726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    0.3044    1.6410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    2.9563    0.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -0.1752   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    0.7104   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937   -0.9313    0.9110 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1115    0.2838   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -1.0941    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238   -0.9229    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505    1.5212   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -1.8070   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    0.4239    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945    1.8738   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -1.2277   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -3.1943    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    3.1445   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    1.4355    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -2.0357   -1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -4.0025   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183   -3.4231   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    1.7260    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814    0.7634    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    1.0842   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881   -0.5801    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651    3.2319   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817    2.3399   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.4058   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -1.0304   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    1.0582   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    1.5836   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691   -1.4095    1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -0.5719   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    0.4082   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876    1.3621    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    2.3737   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    2.0112   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    1.0476   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -0.1534   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -3.6569    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -0.6134    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8450    3.0312    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6392    3.3773   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086    3.9959   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    2.3100    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    1.2241    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -1.5847   -2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -5.0827   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -4.0522   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1952    0.3659   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423   -1.0536    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -0.5221    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982   -1.2497    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452    4.2240   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9978    2.6116   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 44  1  0  0  0  0
  7 25  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 19 43  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70721137

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
153
101
170
73
20
221
94
135
117
16
131
129
195
95
149
102
203
227
216
147
52
115
59
54
213
204
130
160
133
15
199
152
121
206
228
99
176
217
154
186
163
46
111
8
60
30
200
72
14
64
174
168
208
62
214
32
107
180
97
12
119
132
10
91
226
138
56
76
48
218
190
93
182
184
43
120
171
113
70
17
124
74
35
185
122
197
220
157
136
207
223
3
209
19
85
198
118
71
194
158
191
7
77
45
92
53
116
47
205
98
34
140
155
150
22
6
65
57
4
148
165
127
2
40
229
222
69
80
173
212
134
78
114
175
28
96
37
90
187
81
215
224
188
67
36
189
31
39
68
210
104
25
49
87
123
26
82
5
83
183
193
166
88
177
181
169
202
145
86
75
219
106
11
61
211
178
38
29
167
141
42
66
142
146
179
50
144
159
112
55
151
225
18
201
21
192
27
89
103
63
105
172
108
196
100
128
156
44
109
33
51
164
58
79
125
23
126
9
110
139
41
143
162
24
137
84
161

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 0.5
11 0.3
12 0.63
13 0.63
15 -0.14
16 0.57
18 -0.15
19 -0.15
2 -0.57
21 0.44
22 -0.15
23 -0.15
24 -0.15
25 0.17
26 -0.14
27 -0.15
28 0.14
29 0.16
3 -0.57
30 -0.15
4 -0.66
42 0.15
43 0.15
44 0.37
5 -0.66
50 0.15
51 0.15
52 0.15
53 0.15
57 0.15
58 0.15
6 -0.73
7 -0.62
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 6 donor
1 7 acceptor
6 15 18 19 22 23 24 rings
6 4 5 8 9 12 13 rings
6 7 25 26 27 29 30 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>
2

> <PUBCHEM_CONFORMER_ID>
04371E7100000001

> <PUBCHEM_MMFF94_ENERGY>
66.5355

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.682

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 12324504425854632826
10369192 42 18270698489013310753
11200772 71 18341330101857253716
11227688 84 13829036563443355284
11961588 58 18343582945464308976
12788726 201 18268140036618749655
12895836 83 18410573993767922140
13149001 5 17631999940779533985
13583140 156 18113913683688847497
13690498 29 17772186667924736598
13692115 27 17557133214755825607
13911987 19 18271806787822544401
14251757 5 18201437042695798535
14790565 3 18337389331618427284
15463212 79 18410569596001187059
17913733 40 16009020696959799560
17980427 23 17823147752599341981
19427546 20 18269839890258396998
20197701 30 18198615545672330207
20511986 3 18186796981079261896
21033648 144 17968376745801491757
21756936 100 18114465659963975298
22393880 68 17413863229309541445
23559900 14 17904766574924330955
255183 451 17122815208372718287
2838139 119 17897442800891141861
4015057 19 16559030497780484834
44249763 50 18129092485230030552
44802255 64 18411992376795281750
53917941 68 18409731798300246022
563151 74 17022618654878379824
563151 97 18335701710952552118
5951187 136 16093999451348411445
7237137 82 18200875179337175191

> <PUBCHEM_SHAPE_MULTIPOLES>
579.85
15.03
4.2
1.76
23.76
1.36
-0.25
-16.57
4.66
-3.06
1.59
-0.65
0.42
-1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1223.312

> <PUBCHEM_SHAPE_VOLUME>
322.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$