59248796
  -OEChem-05082412453D

 34 36  0     0  0  0  0  0  0999 V2000
    5.4148   -1.1895    0.0257 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -0.3468   -0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -2.6558   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    2.3302   -0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    1.3121    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -0.2711   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997   -0.0602    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    1.1148   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -1.4272   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    0.9838   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -1.3256    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    0.8858   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    0.5964   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    0.1111    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    0.4427   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907    0.4810    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4909    0.1738   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592    0.2121    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    2.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1593    0.0584    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.7886    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885    1.9171   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -2.2008    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    1.4890    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    1.4621   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    0.5278   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    0.5959    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359    0.0535   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797    0.1216    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    3.3449   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2248   -0.1513    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -4.6800    0.0063 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -3.8289    0.9223 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -3.8370   -0.8992 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  2  0  0  0  0
  5 14  2  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 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  ISO  3  32   2  33   2  34   2
M  END
> <PUBCHEM_COMPOUND_CID>
59248796

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
59
49
40
32
42
69
53
29
16
68
57
27
36
44
25
72
58
30
71
47
6
61
26
15
50
65
56
5
54
60
2
34
28
18
1
39
31
17
23
63
73
8
66
19
74
20
24
7
70
45
67
62
43
9
64
11
3
12
21
4
46
38
14
41
51
35
37
22
48
33
55
10
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 0.42
13 -0.14
14 0.49
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.47
2 -0.36
20 -0.15
21 0.28
22 0.15
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.62
5 -0.62
6 0.08
8 0.31
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 acceptor
3 4 5 19 cation
6 13 15 16 17 18 20 rings
6 4 5 7 8 14 19 rings
6 6 7 8 9 10 11 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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0388109C0000000D

> <PUBCHEM_MMFF94_ENERGY>
77.3786

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.558

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822288050296756704
10090160 65 18411417310849562801
10411042 1 17906453221661953166
10693767 8 18058730179013574662
11045977 3 17967820465409372627
11421498 54 17560526101263661571
11578080 2 17129847573358640378
12107183 9 17479185159270589793
12236239 1 17775284958900776049
12403259 415 18040712558834930269
12616971 3 18131068234183133413
12730499 353 18335425668428858939
13009979 54 17414718657329058394
13533116 47 17846499206509437730
13583140 156 16444164560644342509
13631057 29 18056752351253569471
13836976 161 18407761438982220606
13862211 1 18338795607581378170
14528608 73 18341891913739559709
15475509 35 16515949395117455024
17138139 8 17628605804520514135
17844677 252 18409170983051644237
19489759 90 16008744715452189589
200 152 18272084985891883577
20028762 73 18201997699279427166
204376 136 18410013277440061655
20645477 70 18334571296312206347
21033648 29 18041543815638393485
21033650 10 16413824593906683176
21054139 6 18272358819958537151
21236236 1 18267021833472376523
21267235 1 18339930316592440158
21623969 137 18335712654328522147
21709351 56 18340765940618027517
23402539 116 17346877836660335337
23536379 177 16056884610964112724
23557571 272 16950844700696821213
23558518 356 17540527355207737592
23559900 14 16950565415926876523
3060560 45 18410292497838666510
3178227 256 18335427846314778066
335352 9 18411139148094503894
33824 294 18408322159578817018
34797466 226 14979676653783051697
42630746 31 18342459218568234078
465052 167 17895194372800493722
474 4 18412263956172343681
474229 33 18409167735839635763
5104073 3 18338230587184481322
542803 24 17561367283783589169
59755656 215 18187645760715776935
633830 44 18202294597182491029
8272917 22 18341616971033501431
9999458 23 18040435508191161134

> <PUBCHEM_SHAPE_MULTIPOLES>
412.34
13.56
2.58
0.89
12.01
2.13
0.01
-3.26
0.12
-3.79
0
1.4
-0.07
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.291

> <PUBCHEM_SHAPE_VOLUME>
226

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$