3241407
  -OEChem-05012417233D

 34 36  0     0  0  0  0  0  0999 V2000
    1.7825   -2.0040   -0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.5332   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985    0.4101    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    0.9877    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -1.3099   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.4001   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758    0.6682   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -0.7096   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    0.5065   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -0.8668   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -0.6315   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    1.0024   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010   -0.0553    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -0.7662    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    1.7070   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    0.4364    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    1.6581    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    2.4362   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260   -0.0694    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5108   -1.3942    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210   -0.8726    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -1.7448    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -2.3242   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    2.6668   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359    2.5872    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    2.6913   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568    2.6910    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    3.0647   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793   -1.9682    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2801   -1.9686   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5835   -1.1763    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866   -1.4355   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857   -1.4350    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033   -0.7060    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3241407

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
69
96
103
47
91
59
34
98
95
78
100
33
84
50
48
62
49
85
58
99
37
68
88
36
63
35
53
97
52
77
76
81
61
93
101
45
56
67
2
71
94
55
66
64
54
82
25
46
17
87
43
80
75
86
39
41
31
32
60
74
70
51
14
40
90
42
57
89
44
29
30
65
92
13
72
22
28
83
19
38
102
79
10
26
18
8
23
20
24
21
9
27
7
12
16
4
15
11
5
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.46
11 0.46
12 0.05
13 -0.05
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.18
19 0.59
2 -0.08
20 0.06
21 0.28
22 0.15
23 0.4
24 0.15
25 0.15
3 -0.36
4 -0.57
5 -0.57
6 -0.57
7 -0.57
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 donor
3 5 6 10 cation
3 5 7 11 cation
5 1 6 8 9 10 rings
5 2 7 11 12 13 rings
6 8 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
18

> <PUBCHEM_CONFORMER_ID>
003175BF00000001

> <PUBCHEM_MMFF94_ENERGY>
49.6089

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.048

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335695109492853536
10595046 47 18411418414824962843
11315181 36 17603590750882945835
11646440 116 17846219977167737728
11719270 70 18272367551796088470
12107183 9 17760644763813121979
12166972 35 18408605889572100736
12236239 1 18410855473023632687
12596602 18 16515692194409768017
12916748 109 18411422812470573295
13073987 5 18337390439741134170
13167372 99 18341614784858373977
13533116 47 17168131309153078074
14251764 18 18260545637148991442
14251764 46 17132115740649176614
14341114 176 18335425689877146133
14933364 13 18411421712916734484
15183329 4 18411424995036620146
15196674 1 18410855460128161793
15778101 99 18270122301849552257
18681886 176 18343295994477895858
19489759 90 15647049361804581269
19611394 137 17969799655739445539
200 152 18060137648301206003
20281389 69 18334573543044423216
20645477 70 17988649536741040502
21065198 48 18188485783520650059
21267235 1 18410580590811295302
21279426 13 18267868268562578942
21315763 129 18410573980994082244
21315763 28 18410572898572438383
21315764 268 18409161147360440412
21709351 56 18410005555162743012
221357 26 18272088296657703504
22224240 67 14201398317898478736
23402539 116 18272928357921889167
23559900 14 18340199790977183225
23622692 88 15574715815374495786
29717793 49 17775010094089581460
3004659 81 18407758145048519392
335352 9 18410294723143441790
34797466 226 17560808761967856540
350125 39 18410854369222312373
351380 180 18410292531660139473
3545911 37 18411136939410428231
4073 2 17968382350717800546
4214541 1 18410855451638772293
4325135 7 18343017809746976679
474 4 17894917364062126452
5104073 3 18189621553605068323
542803 24 17385724707550275743
54446538 1 18410011043909686516
59755656 215 18408606946292005998
59755656 520 17603300479455218947
7495541 125 17417527033322057715
9996256 80 18412262843733817359

> <PUBCHEM_SHAPE_MULTIPOLES>
413.19
17.5
2
0.6
0.13
0.43
0
0.42
-0.01
0.69
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.868

> <PUBCHEM_SHAPE_VOLUME>
236.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$