121582282
  -OEChem-06192423263D

 33 34  0     0  0  0  0  0  0999 V2000
    2.2910    1.5597   -0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -1.8925    0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -1.6899    0.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   -0.7527   -0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    0.1911   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    1.6049   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    2.1851   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    1.8068    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677    0.2819    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -0.4141    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -0.7981   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -0.8022   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -3.1910    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    0.4394   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    0.2171    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035    1.2543    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    2.1921   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    1.6940   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    3.2756   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229    1.8111   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184    2.2744    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    2.2101    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -0.0753    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    0.0500    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -1.7013   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204    0.0539   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -3.0903    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -3.8858    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -3.5557   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -1.6360   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783   -0.7963    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    1.0840    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975    2.2824    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582282

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
16
36
31
33
28
11
34
37
23
5
15
30
6
22
32
35
25
2
8
24
38
10
13
9
7
12
21
27
26
4
29
3
20
17
18
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.11
11 -0.33
12 0.48
13 0.26
14 0.62
15 -0.14
16 -0.3
2 0.31
3 -0.71
30 0.37
31 0.15
32 0.15
33 0.15
4 -0.73
5 -0.18
6 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 3 acceptor
1 4 donor
5 2 3 5 10 11 rings
6 5 6 7 8 9 10 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>
4

> <PUBCHEM_CONFORMER_ID>
073F32CA00000001

> <PUBCHEM_MMFF94_ENERGY>
15.4828

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.546

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 15456497807357333934
11132069 177 18409738348178223849
12077114 3 18260258621147894132
122479 349 18272931630987668232
12251169 10 18261673761522047124
12824470 246 14998287030976543209
13004483 165 17765700713394346190
13571099 52 18272934877639961894
14420673 8 18117272550664286274
16945 1 18115894943881737983
18186145 218 18128549179649399573
20510252 161 18342461469030649705
21452121 103 17974570196053162817
21524375 3 18343861108583287143
21650355 55 18047185542669944682
21731228 192 18410292497458806194
23402539 116 18197769097860120455
23403322 49 10881671400085814496
23419403 2 15364417470701107447
23500284 214 18201720652186677320
27216 239 17987508389636629544
2748010 2 17681856011577955935
305870 269 18336542694880494410
4463277 69 12036319189508924713
5706482 22 18335692836885155435
58807428 26 18335144154792077251
7097593 13 18114169848871500074
7364860 26 17906177248194918319
8050 44 18268150855587990525
81228 2 18194125345989566919
90316 7 17894908533657365180

> <PUBCHEM_SHAPE_MULTIPOLES>
308.46
6.73
2.67
1.13
6.17
1.46
0.04
-4.64
-2.94
-0.98
-0.09
0.15
-0.15
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.605

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
