24729968
  -OEChem-04262416533D

 28 29  0     0  0  0  0  0  0999 V2000
   -4.1259   -1.5204   -0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352   -1.3418    0.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    0.3379   -0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -0.7075    0.7691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    0.4332    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    0.2924    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -0.6241   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    1.6256    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -0.4889   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    1.1379   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    1.7607    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    0.7035    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    0.9448   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -0.0736   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -0.8650    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716   -0.3006   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5330   -1.3140   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -1.5582   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    2.4598    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    1.9286   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773    2.6892    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403    0.8762    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    1.5957   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -1.6811    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229   -2.2349   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8774   -0.5119   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323   -1.1509    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -1.4918    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24729968

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.09
15 0.16
16 0.63
17 0.28
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.5
3 -0.57
4 -0.62
6 0.31
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 16 anion
6 4 6 10 13 14 15 rings
6 5 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0179597000000001

> <PUBCHEM_MMFF94_ENERGY>
62.2768

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17632292350426631320
10616163 171 18413672422110121639
10912923 1 18408326562437117408
11046707 91 18342736325810910017
11471102 20 17530685411905179140
11578080 2 18118654756306365597
11806522 49 18335420179544758220
12107183 9 17618222810563940954
12236239 1 18334577927883986737
13167823 11 18412262809621992286
13288520 33 18272653450271790829
13583140 156 17059476445020439282
13690532 89 18333448750658653926
13760787 5 17313393301173953124
13862211 1 17967526836408788034
14251752 14 18334285449897376821
14576447 43 18334290993766693402
17834072 33 18409450301785505956
17862501 102 18409728452314948736
18186145 218 16515404092577931881
19026448 4 17346598539405805240
19422 9 18409733958288987837
200 152 18333730230320540085
20279233 1 16271928194710199125
20281475 54 18335415713010996018
20300324 65 18413390938542813841
20612939 158 17604155921281991636
20645477 70 16081635695905893626
21267235 1 18410864282465988311
21426921 1 18342458102267400017
221490 88 17824835682671829571
22646028 1 18335419058421117970
22646028 28 18410011048283489287
2297311 6 17775295962264181564
23175994 123 15841552963714238873
23402539 116 18341891883621943749
23402655 69 18113897109399690749
23557571 272 17560810913287535705
23559900 14 18342449395941319369
29717793 49 18412262839649613311
3286 77 18412259566716195996
34797466 226 17489034867963689492
4214541 1 18341332206122495297
465052 167 18056484078964096207
474 4 17897170341298880956
5104073 3 18343303677647063145
559249 180 18336260142183458063
573450 72 18339921519840087200
602551 16 17346309449035685766
67856867 119 18338516473066815164
7495541 125 17489583502268464768
77492 1 18334582325877919241
77779 3 18271808990987305608
9709674 26 18340778073716158598
9981440 41 17325493701316107936

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
10.93
1.55
0.87
2.19
0.2
0
-3.99
-0.96
-1.32
0.11
0.25
0.05
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.238

> <PUBCHEM_SHAPE_VOLUME>
178.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$