71158
  -OEChem-06042102363D

 22 21  0     0  0  0  0  0  0999 V2000
    2.5701    0.2285    0.1841 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    1.0480   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -1.0132    0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    1.1495    1.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508   -0.2624    1.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.2494   -0.7776 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -1.0652    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.1264   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -1.4086   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    0.2290    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    1.4701   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -1.9955    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -0.6076    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -0.5899   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    0.8300   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -1.8842   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -2.1166    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    0.2456   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    0.5016   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592    1.6740    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    2.3181   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    1.3359   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 19  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71158

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
7
18
16
3
12
15
17
8
9
4
5
13
6
10
11
19
2
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.38
10 0.57
11 0.06
18 0.37
19 0.5
2 -0.68
3 -0.65
4 -0.65
5 -0.57
6 -0.73
8 0.11
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
4 1 2 3 4 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000115F600000001

> <PUBCHEM_MMFF94_ENERGY>
5.1329

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.5

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17749116595118364807
12162725 195 17060334141067128569
12932764 1 18201157757962309686
14325111 11 18334013895372031583
14390081 3 18059851787825210943
15775835 57 18412825789281254669
17041 50 17632587084347341916
17834069 15 18410570673800270310
18186145 218 17561367291840494555
19107657 162 11025799777800299961
20281407 28 13334735738971437647
20653085 51 17131843104678289843
20711983 171 18409167714095657292
20767249 442 18411410683878782677
21028194 46 18342739619871698855
21293036 1 11959719482576093703
21524375 3 18342451496496701751
305870 269 18336824182826691355
3248919 1 17968645142264766286
42627469 27 17917996048894721163
581208 293 12829489272467274776

> <PUBCHEM_SHAPE_MULTIPOLES>
201.77
6.76
1.39
1.04
0.74
0.04
-0.12
2.39
-0.41
0.16
0.07
-0.11
0.15
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.258

> <PUBCHEM_SHAPE_VOLUME>
129

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
