49795273
  -OEChem-04252400283D

 36 38  0     1  0  0  0  0  0999 V2000
   -5.4655   -2.3156    0.6320 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    2.8265   -0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    0.6335   -0.6178 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    2.0105    0.9699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    1.5104   -0.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3076    1.4095   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    0.7471    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    0.0627    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.4754   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -1.3296    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    1.6018    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    0.8180    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -0.8079   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    0.8158    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -1.9666   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -2.1725    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    0.1809   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -1.2114   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -1.7509   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809   -0.1271    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469   -1.4104    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954    1.3665   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.0842   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    1.9459    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    1.9046    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -1.0856   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    1.8038    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -3.0504   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -3.2211    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -1.8520    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -2.1436   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    0.7688   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -1.7074   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    3.4587   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -2.7502   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509    0.1363    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 34  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795273

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
19
55
58
51
26
40
41
42
69
43
70
27
46
66
15
47
48
39
17
31
37
30
67
34
56
68
28
45
63
13
44
25
16
64
49
62
36
60
52
57
24
2
59
32
65
54
29
1
35
5
33
53
38
23
6
20
10
50
4
21
7
9
22
14
8
12
3
18
61
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.19
10 -0.14
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.19
23 0.27
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.03
32 0.15
33 0.15
34 0.4
35 0.15
36 0.15
4 -0.57
5 0.6
6 0.01
7 -0.2
8 0.05
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 donor
3 3 4 6 cation
5 3 4 6 7 11 rings
6 8 10 12 15 17 18 rings
6 9 13 14 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
02F7D0C900000013

> <PUBCHEM_MMFF94_ENERGY>
47.9047

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339921498391780318
108634 29 18261685826296919026
11045515 52 18260549970629601468
11089746 13 9079112229341749000
11552529 35 16916490579671751935
11796584 16 18263076630742170842
12077114 3 8718532935393558260
12553582 1 18341036493313218327
12596602 18 16988845029032790659
12633257 1 17060062609467300311
13103583 49 17774737423674554011
13167823 11 18335700490827931326
13402501 40 18335986445213679355
13533116 47 18055349395817211435
13544653 18 18335425668259839388
14251732 17 9295291642510517722
14251764 38 9655277255366094003
14617045 38 18411142411388966279
14787075 74 18410292540819909722
15196674 1 18411136918051922158
15209289 33 18411136965423143635
15352361 1 18408886269553287811
15375462 189 18272646852975216212
15527383 91 18131071549787064209
15537594 2 18272652393446475574
17349148 13 17530688676075140328
17492 89 18266176124405240222
17780758 139 17846498093226672131
1813 80 17749388195696438477
18785283 64 18197203970548522168
200 152 18412545375773467456
20261772 1 18059851792120626894
20281475 54 18412824702707607669
21033648 29 13901635086662364067
21054139 6 17967532346920478522
21267235 1 18412552015328969150
21403212 168 18128827352909479657
21673915 165 18410856564024784978
221490 88 18411696569955620384
22393880 68 18043246834864311334
22950370 63 18413393141718683160
23402539 116 16733264543689200564
235170 7 16805594850548789614
23559900 14 18337660971183924581
2838139 119 9151174225030507290
2871803 45 18333722516148073230
3268164 11 16443343126779661092
329604 57 18334577953812208486
3737641 26 18270689657906792638
4214541 1 18338796706602473596
4325135 7 18333736827664756692
5104073 3 18270673165727501832
5486654 36 18413114961403804257
59755656 520 18193832636238655933
7970288 3 18190744331103172683
83771 10 18412824689754075481

> <PUBCHEM_SHAPE_MULTIPOLES>
409.07
12.1
2.56
0.95
1.88
0.11
-0.03
6.79
-0.78
-1.08
-0.03
-0.54
-0.21
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.859

> <PUBCHEM_SHAPE_VOLUME>
223.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$