59949572
  -OEChem-04262409553D

 20 20  0     1  0  0  0  0  0999 V2000
   -2.2088   -1.2220   -0.7909 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    1.3455   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.9125   -0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    0.8011    0.4855 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    0.1274    0.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3100    0.0052   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -0.9878    1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    0.0637   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0994   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    1.0448    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.3648   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    1.0833    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -0.9201   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    0.8228   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -1.9771    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -0.9032    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -0.9440    2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    1.9680    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -0.7684   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    1.3234   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59949572

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
21
13
6
14
12
11
19
5
2
17
9
3
15
8
7
16
22
4
10
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.08
11 0.23
18 0.15
19 0.15
2 -0.65
20 0.5
3 -0.57
4 -0.57
5 0.06
6 0.18
8 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0392C20400000001

> <PUBCHEM_MMFF94_ENERGY>
10.61

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16588025714458106598
107287 299 16515687706390255994
10857977 72 17775275102050837699
11062470 55 10881404235512385223
124424 183 16415476013100159414
12932764 1 17968086499936436341
14325111 11 18343584048832839756
15775835 57 18408324384493039713
170605 34 18334295396424429584
18186145 218 18113336418735814334
190213 19 18409445890569080829
19422 9 18412265042651447950
20201158 50 16128659634724286631
20279233 1 15626220217216337534
20645464 45 17060625486406173735
20645477 70 16951388954578962227
20711983 171 18060143136731437637
20871998 184 17845938558315972951
21061003 4 16370733616733270965
23235685 24 17703506614951449969
23402539 116 17632568328546816493
3248919 1 18271230686256827846
369184 2 17967807228784337581
5084963 1 16773790446033551919
581208 293 17385439938375846994

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
5.97
1.21
1
0.78
0.01
-0.23
-0.26
0.31
-0.11
0.01
0.14
0.22
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
417.622

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$