5287670
  -OEChem-04192408113D

 30 30  0     1  0  0  0  0  0999 V2000
   -0.1760    1.9548    0.5122 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -0.8704   -1.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    1.3050   -1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -2.2376    0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -1.2098    1.2334 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4838   -1.9777   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -0.7147    0.5790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.1694    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.2263   -0.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6769    0.3608    0.7516 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8375    0.2372   -0.2311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5039    1.9463   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213    1.1719    1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   -1.2295   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    1.4399   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -1.1193    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -0.2087   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    0.3426    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -0.9045    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    0.1878   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    3.0028   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    1.9072   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124    1.5629   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    0.6393    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    2.1951    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    0.6980    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    2.3898   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    1.5241    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -1.5157   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    0.5319   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5287670

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.46
10 0.5
11 -0.11
14 0.66
15 0.28
16 0.91
19 0.36
2 -0.65
29 0.5
3 -0.68
30 0.4
4 -0.57
5 -0.9
6 -0.9
7 -0.9
8 0.23
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 2 4 14 anion
3 5 6 16 anion
3 8 12 13 hydrophobe
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0050AEF600000002

> <PUBCHEM_MMFF94_ENERGY>
41.3033

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.007

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18337112276479439116
10922523 26 18190463761862836244
11206711 2 18339639052831634005
12553582 1 18129095813302164447
12932764 1 18114472158254606296
13140716 1 18340487764033359818
13296908 3 16917066655255764496
13380535 21 18341065050640498672
15775835 57 18336555949002019708
16945 1 18123472678682227760
17134986 127 17755004316523789981
18186145 218 18040719138745679486
18619055 16 18338232657095232876
18981168 100 15430330108862265756
21069387 34 16915081920603058708
21501502 16 18412827975430131872
21524375 3 16956743430098410429
22802520 49 18339070579729416545
2334 1 18411981381588981810
23552423 10 18335981978331042738
23557571 272 18201144491066613720
23559900 14 18127680544869971514
23598291 2 18338241457688548100
2748010 2 18342171167774819648
2871803 45 18339359802536901142
3082319 5 18410013247364747756
3248919 1 18059006190274061648
58051976 378 18336824311833530836
74978 22 18264206920174070758
8030462 33 18343299305428247208
81228 2 18411692197642074617
9939556 21 18262796259624861216

> <PUBCHEM_SHAPE_MULTIPOLES>
298.79
5.83
2.34
1.13
2.19
0.25
-0.08
0.54
1.08
-0.43
0.15
-0.22
-0.14
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.586

> <PUBCHEM_SHAPE_VOLUME>
179.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$