68116665
  -OEChem-05052416433D

 28 29  0     1  0  0  0  0  0999 V2000
    0.4354    2.0971    0.2551 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -2.0869   -0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    1.0995   -0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -0.4042   -1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -1.7089    0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -0.3312    0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    0.6016    1.2832 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7478   -0.4082    0.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5398    0.3041    0.5270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1169    1.3864   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4810   -1.1721    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    0.0100   -0.5044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1651    2.4736   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.7198   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -1.1410   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    0.7811    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -0.9578    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    0.7503    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388    0.9708   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    0.3463   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    2.9454    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    2.0793   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    3.2577   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -1.4833   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -0.8157   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -1.9935   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    0.7991    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -1.0652   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68116665

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
4
9
6
5
10
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.23
11 0.58
12 0.28
14 0.66
2 -0.57
27 0.4
28 0.5
3 -0.68
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 14 anion
4 6 7 8 11 rings
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
040F60B900000001

> <PUBCHEM_MMFF94_ENERGY>
41.3247

> <PUBCHEM_FEATURE_SELFOVERLAP>
44.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18118961391411921026
10353120 184 18261671562313993361
11206711 2 18410286995626799077
11769659 78 17275383218018364158
12138202 97 18117557314883545661
12491281 212 17313673633235825260
12524768 44 17979345683772936921
12897270 3 18408319973434961183
13299463 15 18271526398928655865
13380535 21 18195816163176415321
14614273 12 18263078829749732141
15775835 57 17605847914915910524
15906896 17 16053522141092388456
161256 15 18267579289661213265
16945 1 18186799192544054528
17834069 15 9511462221184830684
17844478 74 18337963371267103659
20361792 2 15697990808697044176
20653085 51 17896338942872155892
20871999 31 18338793404062715181
21501502 16 18191578653757780851
22802520 49 18270404862951237678
2334 1 18411979157007146496
23402539 116 18412258411965663596
23557571 272 18260551181297714244
23559900 14 18127688228772205106
2748010 2 18341036471865035056
353137 74 18260545649401111432
5084963 1 18202562903678494338
528886 8 18411700950241961881

> <PUBCHEM_SHAPE_MULTIPOLES>
284.08
4.84
2.26
1.07
2.11
0.59
0.03
-0.68
-1.56
-1.03
-0.25
-0.01
-0.02
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.421

> <PUBCHEM_SHAPE_VOLUME>
167.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$