5358
  -OEChem-03122001063D

 41 42  0     0  0  0  0  0  0999 V2000
    3.1175    1.1281   -0.4074 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    0.2319   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    1.9869   -0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -3.1312   -0.4934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085    2.1539   -0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    2.1086    0.2532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -1.1326    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -1.2165    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444    0.0212    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -2.4802   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.7511    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201    1.0097   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -0.3357    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021   -2.3250   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    0.1765    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -2.9091   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -2.0184    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    3.0960   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    2.8230    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    1.5641    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -0.3358    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    0.5033    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    0.4808   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    1.3378   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    0.6535    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -2.6732   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -0.3766    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    0.8578    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -4.0688   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -3.8956   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -2.3344    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240    2.6046   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    3.5156   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607    3.9229   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    3.7746    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    3.0424    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423    2.2434    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    2.7383    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075    2.3830    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    1.1054   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    0.8352    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5358

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.33
10 -0.15
11 -0.14
12 0.27
13 -0.15
14 -0.3
15 0.25
16 -0.15
17 -0.15
18 0.27
19 0.27
2 -0.65
20 0.36
25 0.15
26 0.15
29 0.27
3 -0.65
30 0.15
31 0.15
38 0.42
4 0.03
5 -0.81
6 -0.91
7 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000014EE00000001

> <PUBCHEM_MMFF94_ENERGY>
31.568

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.704

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411983537847596401
10670039 82 18336556013700576436
10871710 139 18046919443886897189
11725454 13 16484400059355348130
11796584 16 12390933568087852653
12107183 9 18263348232406609850
12173636 292 18339642355556106679
12422481 6 18041826308822546472
13140716 1 18263079929187734515
13965767 371 17968370139729859572
14123255 52 18411139129880854368
14142880 1 18187638154634384719
14251751 93 18338802324276869148
14508225 48 17336452512034653671
14767858 380 18269814524809151949
14848178 96 18268143150490761497
15003188 8 18260818272392807221
15342168 16 18264488382830804477
17134986 127 18339082583804462214
1741750 31 18412263934628851121
17834072 32 18410012100645630233
18186145 218 18058188252834700362
20621476 13 17832136131038658461
20645477 56 18200321051088356986
20671657 1 18265897951698697795
21279426 13 18271535221809580870
21860390 5 17551790322688562023
21864079 5 18409729568842934771
23419403 2 16258651351165927218
23557571 272 18128819823003569256
23559900 14 17917724530596168894
474 4 18122340178070118641
5048184 11 18410575054947019725
5283173 99 18270686497496398688
6327066 14 18335130973659317229
7808743 9 18410572933011460728
9862522 239 18186791478862302005
9981440 41 18408600383381511795

> <PUBCHEM_SHAPE_MULTIPOLES>
388.76
9.27
4.16
1.01
4.66
0.29
0.04
-10.73
0.52
-2.88
0.62
-0.08
-0.41
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.017

> <PUBCHEM_SHAPE_VOLUME>
228.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$