17398325
  -OEChem-04242421053D

 35 38  0     0  0  0  0  0  0999 V2000
   -1.7210    3.1711    0.6543 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8488   -0.7784   -0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -1.8004   -0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -1.6035   -0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733    0.8530   -0.3987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    1.6487   -0.6243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    0.3493    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785   -1.0388   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    0.7408   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    1.1406    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    0.5040    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -0.6160   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -1.6921    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -0.9001    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    1.2927    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    1.7624   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    0.5058   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366    2.5263    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705   -0.6207   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -0.7245    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -2.0533    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -2.6669    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635    1.3161   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    1.2696    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    2.2202    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -2.6016   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -2.7734   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -1.3954    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    0.1728   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    0.8177   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    3.0775    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    2.3920   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674    0.0582    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395   -2.5071    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -3.6617    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17398325

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.15
11 0.05
12 0.57
13 -0.15
14 -0.15
15 0.17
16 0.46
17 0.55
18 -0.11
19 -0.04
2 -0.57
20 -0.15
21 -0.15
22 -0.01
25 0.15
26 0.37
27 0.15
28 0.15
3 -0.28
31 0.15
32 0.4
33 0.15
34 0.15
35 0.15
4 -0.55
5 -0.57
6 -0.85
7 -0.14
8 0.12
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 donor
3 5 6 16 cation
5 1 5 15 16 18 rings
5 3 19 20 21 22 rings
5 4 7 8 9 12 rings
6 7 8 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_CONFORMER_ID>
01097A3500000001

> <PUBCHEM_MMFF94_ENERGY>
43.2113

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.762

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341329981503444519
11045515 52 18186238411671353133
11089746 13 13334736856042652150
11552529 35 14044301221297179213
12166972 35 17894634773027162460
12553582 1 18341600556127457847
12633257 1 16056875866437104357
12760667 363 18342736321737482477
12788726 201 18408600331773267434
13103583 49 17845388768358318923
13402501 40 18336266833943361787
13544653 18 18411980291068397237
13631057 29 18408038511512100475
13740256 8 18411138060528962745
13911882 115 17917156005153166942
13941219 33 18340218397202465883
14211702 104 18268711611346406182
14251740 79 18040437698302917555
14251757 5 18187928425578264195
14787075 74 18335142050284371736
14790565 3 17258498275744435873
14931854 50 18188196629559593887
15142383 8 13254803400206845698
15352361 1 18410855499373841107
15880784 105 16701439278359752317
16110190 28 18270970145399221043
17138139 8 17604702390966117066
17349148 13 17822014198622700168
17492 89 18268148661118593902
17780758 139 18060425711878906081
18927931 339 18201720634996181093
200 152 18411416185478700704
20101258 96 18342179946994883161
20261772 1 17917424367135702455
21054139 6 17966968322982510178
21150785 3 18187376437240426462
21236236 1 18412266107834888619
21267235 1 18410862065983262798
21403212 168 18270131128650261745
221357 26 18335415829144314315
221490 88 18410290345516868337
22393880 68 17895463761211796861
22950370 63 18340492269765308641
23402539 116 18113899334155683676
23559900 14 18410844460733449201
238078 22 18410009910307300305
3004659 81 18114176462746634645
314194 84 18131062757756751388
329604 57 18335706073784321308
350125 39 18340770429343972816
3737641 26 18201167554704045471
4073 2 18339644434725978842
445580 160 18341336626071507566
474229 33 18412544306163301254
5104073 3 18200588091207383512
5283173 99 18186515488489983364
531348 171 17097481004057041708
54583773 228 18261120716812724182
5486654 36 18411146848733807257
6431902 208 18410291432349498023
7062679 117 18409730634179466620
7495541 125 17989199361532588568
9709674 26 18127693721080315566
9862886 166 18040718090610350170

> <PUBCHEM_SHAPE_MULTIPOLES>
429.92
13.87
3
0.87
7.91
0.97
-0.03
-8.92
-0.08
-3.09
0.68
-0.98
0.06
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.734

> <PUBCHEM_SHAPE_VOLUME>
236.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$