70225865
  -OEChem-05072415033D

 58 62  0     1  0  0  0  0  0999 V2000
    1.9777   -0.7649   -1.1237 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -0.7140   -0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   -2.9961    0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -0.0346    0.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    0.5375   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665    0.3124   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    1.3745   -1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315    0.1222   -2.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688    0.7775   -2.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    0.3612    1.2729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2532   -0.5232    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.0345    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -0.2067    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    1.8895    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -0.1098    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    0.3461    2.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -2.1791    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -1.6677    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -2.4957    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    2.5915    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.5295   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -0.9797   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -0.5299   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566    3.9335    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    3.8716   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480    4.5736    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178   -1.5082   -2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -0.6132   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -4.1456    1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.5794   -2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467   -1.1382   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    1.0821    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9509    1.2005   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265   -0.5532    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    1.3422   -2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936    2.4192   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0088   -0.9444   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9201    0.5652   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969    1.5425   -3.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    0.0206   -3.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453    0.6594   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078   -0.5990    3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    1.1328    2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    0.5228    3.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -1.9717    2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -3.3707    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    2.1107    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    2.0566   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    4.4797    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    4.3718   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    5.6185    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -1.8545   -3.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174   -0.2713    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3959   -1.9851   -3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5287   -1.2014   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395   -4.6786    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -3.8681    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -4.8350    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 32  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  9  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 41  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
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 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 28  2  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
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 26 51  1  0  0  0  0
 27 30  1  0  0  0  0
 27 52  1  0  0  0  0
 28 31  1  0  0  0  0
 28 53  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70225865

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 0.47
11 -0.14
12 0.08
13 -0.15
14 -0.14
15 0.2
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.04
23 0.23
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.28
3 -0.36
30 -0.15
31 -0.15
4 -0.57
41 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.28
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 4 15 22 23 rings
5 5 6 7 8 9 rings
6 11 12 13 17 18 19 rings
6 14 20 21 24 25 26 rings
6 22 23 27 28 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
042F8FC900000004

> <PUBCHEM_MMFF94_ENERGY>
113.9106

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17967533424972606813
10815517 723 18058463006251468793
10930396 42 17984386782322110314
11115154 58 17631722791320823321
11445158 3 17769964546714958799
11488393 25 17617118218506928962
11513181 2 17833541676392445911
11578080 2 17532102768382899940
12293681 160 18187926140655013200
12293681 4 18411139112843358089
12623949 98 17619651493034463643
12788726 201 18265892454488433064
13149001 5 18335695091932974401
13540713 4 18119522382970551089
13544653 18 17417822729399780362
13673619 4 18117577321168973091
13690498 29 18115881865211241831
140371 6 18339656554965712092
14068700 675 15267050441641229735
14251757 5 18335425621057624781
14508225 48 18342742892895689536
14931854 50 18263350409549035373
15324884 4 18199737219046387658
15328829 1 17313934205303052544
15361156 5 17702402684076899316
15475509 8 18271810064808621241
15775530 1 17830181559703434227
15806764 133 18264771128901251755
15950262 2 15069460402943969285
16992727 255 17968934163351654964
17357779 13 18131635556502724768
17913733 40 10881391041373021076
1813 80 17914085159455367442
19958102 18 18116434730929235438
20465049 17 18333444349045039513
20600515 1 18119216619632626264
20642791 239 17894915126574582400
21285901 2 18059849515993363516
21304303 282 18047197341024065612
21401589 2 12035740863635529750
22224240 67 10953746590620234077
23536364 44 18337950074222818493
23559900 14 18338791329282001809
24180151 248 17681567162010483805
3027735 51 17842848724182876454
340366 18 18059561551284113255
437795 70 18129655301775734989
439807 62 15697132189712123479
46194498 28 18122064470575278839
5081480 168 18341059604791032201
5104073 3 11315460731213996726
563151 248 17130446583746975553
563151 40 17767980735490790425
5969126 39 18059292051029807268
613672 6 18343868814271899270
66674814 147 17418083317549981687
7399639 24 17257648349271570361

> <PUBCHEM_SHAPE_MULTIPOLES>
625.1
12.12
4.52
2.6
4.77
3.73
-0.64
-7.42
-11.24
-2.46
2.4
-1
-0.51
3.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1360.593

> <PUBCHEM_SHAPE_VOLUME>
343.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$