58427738
  -OEChem-04262414483D

 29 31  0     0  0  0  0  0  0999 V2000
   -3.2527    1.6053    0.0261 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.6978    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -0.8198   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0088    1.0725   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -0.7576    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    0.3382    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    0.5998    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -0.8936   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.4590    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    0.4277    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -1.9944   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -2.0762   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    0.3621    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    0.4252   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030    0.4385   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.2313    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675    0.2944   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805    0.1975   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838    0.7879   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263    1.1403    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    1.1863   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    1.4184    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -2.9097   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -3.0477   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    0.3848    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.4972   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    0.1552    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936    0.2673   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3616    0.0954   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  3  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58427738

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
11
25
18
2
20
10
24
5
15
8
9
22
23
12
19
17
14
13
3
7
16
6
29
28
27
30
21
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.4
16 -0.15
17 -0.15
18 -0.15
19 0.54
2 -0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.56
5 0.08
6 0.04
7 0.42
8 0.23
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 3 6 8 15 rings
6 5 6 8 10 11 12 rings
6 9 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
037B895A00000001

> <PUBCHEM_MMFF94_ENERGY>
46.7652

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16732985332276149884
10411042 1 17834394897759244223
106641 1 15213311845646953801
11315181 36 17632583781438045496
11646440 116 18130797762986748465
12107183 9 17028508575560150640
12236239 1 17748827444892560942
12390115 104 18129390298120014681
12516196 113 11746938685138640719
12596602 18 16588312704125788033
12616971 3 17095515228091697290
12916748 109 18343303647835602840
13533116 47 17988081080771420590
13685833 64 9151165463871911605
14251764 18 17822292413407886214
14341114 176 14996283617532093614
14573314 32 18059862748950976732
15042514 8 18194404622349509139
15183329 4 17988931037534631082
15242439 84 17989209261263140578
17834072 8 18060422413075107284
19489759 90 18202001031751386152
200 152 14620800392393937026
20157964 124 16128655267338658336
20281389 69 18113334206490585972
20645477 56 18412545414011389591
20645477 70 16271938078046944276
21033648 29 17702650177256157234
220451 1 16732702770398484858
221357 26 16917349212427474128
2215653 11 17703799111062071534
22224240 67 14490193829957472689
23035841 295 9223234052609593716
23198884 109 16271930398508184001
23402539 116 18271801354419305151
23559900 14 18131064987082453760
2838139 119 18334847312802404029
293599 30 18412825772702739691
3004659 81 18335987476849498206
335352 9 18410855481613866501
3545911 37 18413672396033648046
4340502 62 16515407339667997979
5104073 3 17896035615075502544
5385378 56 18339647720123324555
542803 24 17531246175593639702
5486654 2 18412263926740562301
59755656 215 18271530810124079670
59755656 520 18334851727981506215

> <PUBCHEM_SHAPE_MULTIPOLES>
379.03
16.29
1.51
0.92
1.74
0.66
0.01
-5.98
0.1
-1.79
0.01
1.55
-0.11
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.665

> <PUBCHEM_SHAPE_VOLUME>
208.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$