242777
  -OEChem-10101915273D

 20 21  0     0  0  0  0  0  0999 V2000
   -2.7928    0.0506    0.0551 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672    1.5895   -0.0057 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.0611    1.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811    1.1587   -0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -0.9892    0.0437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    0.0714    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    0.7872   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -0.5949    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -1.4669   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    1.3407   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -1.4509    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    0.4714   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -0.9066   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413   -1.4440   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -2.3108   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306   -1.5262   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.4156   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -2.5290    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.8793   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215   -1.5672   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
242777

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.26
10 -0.15
11 -0.15
12 -0.15
13 -0.15
17 0.15
18 0.15
19 0.15
2 -0.08
20 0.15
3 -0.65
4 -0.65
5 -0.57
6 0.32
7 0.04
8 0.23
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 5 6 7 8 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0003B45900000001

> <PUBCHEM_MMFF94_ENERGY>
21.1068

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411984658775603110
10608611 8 18334571347730689604
10922523 26 18260547788310629933
10980938 120 18411418440584191086
11132069 177 18342730810856617722
11471102 20 18410007724100128076
11769659 78 18411130325298085374
11806522 49 18196646509135432639
12032990 46 18335146388064145074
12932764 1 18411142437079298023
13296908 3 18260550008845456531
13571099 22 18340763762831867652
14144814 61 18343301478618453995
14251717 144 18339355361609496606
14325111 11 18410291423585054860
14576447 43 18127680733009892631
14993402 34 18131067151450246958
15219456 202 18261111859155550088
15309172 13 18343025479836036347
15501101 241 18409167731608140916
15775835 57 18342461456293473045
16945 1 18412827971488618416
17844478 74 18040160608287329485
18186145 218 18201726154044876156
19026448 4 15936407866434197272
19026448 5 16200432455440517928
19422 9 18059860587986451206
200 152 18059567031999947055
20201158 50 18335138670087093922
20279233 1 17894912931861644363
20281475 54 18273217469519334854
20645477 70 18338792308482174687
23402539 116 18336535063145342870
23402655 69 18411416189589045484
23463225 33 18411136931084231342
2748010 2 18050845525142301084
3248919 1 17275388685664524383
57812782 119 17822008717985902488
581208 293 18410852196438397968
63268167 104 18413389847484055073

> <PUBCHEM_SHAPE_MULTIPOLES>
258.51
6.59
1.63
0.81
1.12
0.03
-0.12
-0.78
0.17
-0.15
0.18
0.63
-0.01
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
529.425

> <PUBCHEM_SHAPE_VOLUME>
151.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$