3526531
  -OEChem-05032420253D

 46 48  0     0  0  0  0  0  0999 V2000
    4.2178    1.1929    0.3642 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885   -0.2672   -2.8216 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    2.5014    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    3.6699    0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -0.4428    1.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -0.1418   -0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.4473   -0.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -3.3187    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -2.4685   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -2.7612   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -1.0037    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296   -1.3333    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.5039    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373    0.0442    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    1.2873    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    2.5758    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -0.2647   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    3.7336    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -0.5253    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    3.4359   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -0.6825    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -1.3099    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -0.1956   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034   -1.4575    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8058   -0.3431   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -0.9739    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -4.3521    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -3.3421    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -2.6743   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -2.7607    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -2.7638   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911   -3.4128    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647   -1.3729    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -0.8888   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    0.1814    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -0.5804   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    4.3726   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    4.2417    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    2.7810    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    2.9087   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    4.3571   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -1.6962    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300    0.3387   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418   -1.9494    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479    0.0419   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5758   -1.0869    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3526531

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
18
14
17
6
2
19
5
10
12
3
9
15
7
4
16
11
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
11 -0.18
12 0.18
13 -0.14
14 0.06
15 -0.05
16 0.81
17 0.5
18 0.28
19 0.54
2 -0.38
21 0.09
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.43
35 0.37
36 0.37
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.49
7 -0.49
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 11 13 14 15 rings
6 21 22 23 24 25 26 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0035CF8300000001

> <PUBCHEM_MMFF94_ENERGY>
77.6765

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18339643314098671898
10673678 19 17606135111242961636
10688039 33 18334012783028743317
11545043 162 17821729455624224659
12107183 9 18198353857915641769
12166972 35 17822299002541937333
12236239 1 17560798857472649879
12422481 6 17488748865574127053
12516196 113 18410291397873637123
12553582 1 18341599401024173406
12616971 3 17846499266438617391
13140716 1 18052526970779925928
13533116 47 18411140259599788643
13583140 156 18265616670670833359
13782708 43 17822283574460825427
13911852 28 18267583516062441846
14341114 176 18411704309159666211
14790565 3 17472137752961036692
14866123 147 17688026418776768075
15664445 248 16370727049865315078
17349148 13 17561089124627074199
17492 89 18122623843633826098
17844677 252 18412267238102221315
1813 80 18129955485518866478
20567600 75 18187078451824198679
21033648 29 17896301662840967445
21033650 10 16371285511525417725
21279426 13 18260819359720672349
21478907 32 18338797801829631728
21703447 108 18337099074103542362
221357 26 18334571322229534275
23559900 14 17822012047012844583
3004659 81 17894912914945844082
3421961 26 18411136965386103520
345986 75 17917994957767280985
4015057 19 18338791347285031147
4144715 1 18334302002606240835
437815 12 18335701607092504783
46194498 28 17748826341191572116
465052 167 18272092694852096350
5104073 3 18198331859187973826
513202 73 17984704415974676166
6823239 73 16588030151085580711

> <PUBCHEM_SHAPE_MULTIPOLES>
515.2
13.33
3.95
1.35
13.3
3.68
0.94
-10.45
-2.42
-4.01
-0.77
0.96
-0.32
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1072.746

> <PUBCHEM_SHAPE_VOLUME>
294.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$