1775
  -OEChem-04232404093D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.1232    1.0446    2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    3.8139   -1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    1.4870   -1.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.7126    0.7981 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    0.4648   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -0.3745   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -0.3787   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    1.4069    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    2.7937   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007   -1.3398    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -1.1878   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   -0.1727   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -0.3436    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -2.1033    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -1.9559   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -0.9363   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -1.1116    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -1.9015   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -1.9177   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    1.2719   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    3.5143    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -1.5167    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -1.2290   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.5660   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    0.2728    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -2.8559    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -2.5830   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -0.7798   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -1.0805    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -2.4962   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -2.5151   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1775

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.37
21 0.37
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 -0.73
30 0.15
31 0.15
4 -0.49
5 0.65
6 -0.14
7 -0.14
8 0.57
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_CONFORMER_ID>
000006EF00000001

> <PUBCHEM_MMFF94_ENERGY>
55.5063

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.596

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17762338419467690861
11322862 65 17552373080656533967
11578080 2 15145685291853182948
11833330 49 18116427051163745628
12363563 72 18410012139021189822
12532896 13 17618781358207707268
12592029 89 17684090558107534624
12707595 3 18261400004427994227
12788726 201 18118119173804412880
13134695 92 17988349481825126801
13681431 1 18339087110683999060
14004458 79 18190465960775251012
14181834 199 17985819565255888999
14648413 74 18044366369418429821
14817 1 9942366394213898096
15490181 7 17329151269283172421
15852999 172 17334479520302004238
15906896 17 17391093442324210576
16945 1 17914629249642811697
17357779 13 18201424848961612606
1813 80 18340222833239323191
18186145 218 11963388518529280438
20361792 2 18413114969540486607
20600515 1 18411707598930775442
20645477 70 18049152565252347983
20671657 53 18335703866224242331
20711985 344 18192992617021004338
21285901 2 18127680544326217927
21296965 67 18413387639913257579
21304303 282 17251134395569699420
21452121 199 18267014145290467027
21524375 3 17113265438329693492
22112679 90 18051169992456957364
23419403 2 17629164239719203097
23526113 38 18261379100927328455
23557571 272 18338509738778855094
23559900 14 18189881051403358626
2748010 2 18340189856406214260
298252 57 16818833284137964137
3729539 64 17685242820877387228
458136 41 17472157527305887139
576247 118 18411140237992933799
7364860 26 18049161360806520325
81228 2 18196099845433948233
84936 31 17983572189174115925
9981440 41 16479885297498696626

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
5.11
3.35
1.55
0
3.49
0.35
-5.66
-0.51
0.01
-0.7
0.05
0.29
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.063

> <PUBCHEM_SHAPE_VOLUME>
197.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$