9859754
  -OEChem-04192410243D

 32 32  0     1  0  0  0  0  0999 V2000
   -2.5836   -0.8357   -0.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    2.4091    0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -2.0841   -1.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -0.9993    0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    1.3445   -1.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   -1.3867    1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -0.2437    0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    0.0001   -0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -1.1061    0.9484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.0853   -0.2941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8678    1.1935    0.6190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3641    1.4041    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112    0.0774    0.4933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2161   -1.1670   -0.2280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5933    0.2615    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.4307   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066    0.6163   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    0.4617   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    0.9467    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    2.1262    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    1.8548   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -0.3685    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -1.6740    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -0.9266    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    0.6333   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    0.9521    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433    2.6394   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -1.5797   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250   -1.3219    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511    1.0483    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    1.4099   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195   -0.1459   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9859754

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
29
38
64
47
55
34
19
58
28
13
30
17
2
9
36
21
52
27
62
23
56
48
63
22
35
41
6
57
54
4
60
14
46
26
49
51
15
43
31
20
25
61
11
7
45
42
32
59
5
33
50
10
18
39
12
44
24
16
53
8
37
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.3
11 0.28
13 0.28
14 0.56
15 0.28
16 0.69
17 0.3
2 -0.68
24 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.16
7 -0.73
8 -0.18
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
6 1 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
009672AA00000001

> <PUBCHEM_MMFF94_ENERGY>
33.0442

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.804

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412261749039253375
10130415 120 18410857689247921393
11132069 177 17989490701764055463
12236239 1 18334017189923112484
13581323 91 18272933799798388204
13690532 89 18260547809748360977
13862211 1 18343860039790798471
14993402 34 18343026614023757805
15375462 189 18335420201135723816
15375462 478 18334579022810536044
15669948 3 18272650194760576614
16945 1 18059587901103619765
17846911 113 17988925552602781657
17862501 102 18409729543294696747
1813 80 17677620757391977750
200 152 18186519899516251017
20510252 161 17845945025956478361
20645476 183 18044111247986663831
20645477 70 17385719167480599874
21267235 1 18410022022125468534
22959321 94 18343018904151097592
2297311 6 18059868229450715044
23366157 5 17977939408491318641
23402539 116 18060414716493745733
23463225 33 18410296891067762775
23557571 272 17417544535271889452
23559900 14 17775012301803147892
265663 24 18187366523717499971
2748010 2 17912382939403927325
4072396 5 18342737373904314531
42 15 18334294245035642738
43471831 8 18269560442269217367
465052 167 18335993068564562955
474 4 17823990146052472116
5374978 207 18343298171973671312
537710 114 18341057384218924693
77492 1 18333736814458049124

> <PUBCHEM_SHAPE_MULTIPOLES>
299.69
9.22
1.76
0.97
1.4
0.17
-0.01
-2.02
1.68
-0.1
-0.06
0.69
-0.17
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.106

> <PUBCHEM_SHAPE_VOLUME>
175.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$