3034961
  -OEChem-10101916013D

 28 29  0     0  0  0  0  0  0999 V2000
   -3.0768    0.1030    0.4185 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722   -0.9947    1.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    1.3954    0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -0.4123   -1.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546    0.1295   -0.2492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.4938    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    0.3608    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.7748   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -0.6843    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915    1.6083   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    1.8154   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    0.9656   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -1.5342    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706   -0.0793   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -1.3269    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -1.6273   -1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.6611    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    2.4341   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    2.7982   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.9382   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -2.5177    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872   -2.1487    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    0.2958   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -1.3820   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -2.0456   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906   -2.3867   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    1.0359   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052   -0.6268   -0.0834 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  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034961

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.45
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 0.36
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.42
27 0.4
28 0.4
3 -0.65
4 -0.91
5 -0.9
7 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 6 7 8 9 10 11 rings
6 6 8 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
002E4F5100000001

> <PUBCHEM_MMFF94_ENERGY>
39.5697

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.565

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410570669610889003
11046707 91 17989201568591754207
11132069 177 18272364261391463178
11401426 45 18409725162306910728
11471102 20 18260547805727713172
11578080 2 17843653712903015185
12032990 46 18261120664102108282
12236239 1 18202003231164901843
12500047 106 17346597431188120365
12932764 1 18060139868540796361
13214271 11 18334863805281186771
13221675 6 18408326570757896474
13760787 5 18114180817954210198
14576447 43 18268697462890378454
14993402 34 18342451560425228631
15196674 1 18333736788645962994
15375462 189 18341896302784471753
16945 1 18261672666083860024
18186145 218 17240484693219782482
19026448 4 16415756431815452768
19107657 46 18261117378215029370
200 152 18411694391810946519
20281475 54 18272080574443525422
20645477 70 18187921720896808003
21267235 1 18335715943593086139
21501502 16 18118400649118831216
21634736 98 18054214694572820487
23402539 116 18408882932479386126
23402655 69 18336823096020409804
23419403 2 14428179127497843120
23463225 33 18261398819079771920
23557571 272 15769786727605014737
23559900 14 17895195472644534818
2748010 2 18118398441452893548
34934 24 18263361404438543641
5104073 3 18334579006031678784
57096353 35 18334018293877290572
8809292 202 17677063454555484491

> <PUBCHEM_SHAPE_MULTIPOLES>
311.42
7.68
1.74
1.05
1.95
0.14
-0.21
-1.19
-0.48
-0.29
-0.18
-1.15
-0.4
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.153

> <PUBCHEM_SHAPE_VOLUME>
175.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$