54679943
  -OEChem-04242400413D

 35 36  0     0  0  0  0  0  0999 V2000
    0.3993   -2.0534   -0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    0.7447   -1.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    2.6495   -0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -0.7083   -0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    1.7835    0.2114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015   -0.0579    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -1.0236   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811   -0.3706    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869   -0.1164    2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    0.3063   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -0.5825   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    0.6961    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -0.7528   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    0.1483   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    1.6766   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679   -1.6515   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    0.9122    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -1.4402    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -0.1599    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    0.9655    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -2.0531    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310   -0.9954   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196    0.3408    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -0.3057   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2329   -1.3794    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    0.2067    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    0.5465    2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122   -1.1305    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -1.1350    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    2.7012    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -2.6650   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    1.9084    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904   -2.2778    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    0.0018    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -2.0770   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679943

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.03
11 0.03
12 0.12
13 0.05
14 0.62
15 0.62
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
29 0.37
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.73
5 -0.55
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 6 8 9 hydrophobe
6 11 12 16 17 18 19 rings
6 5 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0342598700000001

> <PUBCHEM_MMFF94_ENERGY>
44.5277

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 18186801357492953949
11543360 7 15430039842361884526
11796584 16 16588024610788902571
12107183 9 17411918175780925891
12236239 1 17489585684291159919
12251169 10 18413109489425662047
12596602 18 17632856464442939931
12633257 1 18335703879288525059
12644460 14 18261679293550999520
12670546 177 11169913891986327419
13140716 1 18124863819254079640
13544653 18 18187086148109979191
14252887 29 18411985736944607530
14341114 176 18341338850779631435
14386348 63 17748828527272032907
14787075 74 18041277781126516826
14790565 3 17543074932071138708
15209294 21 17489590056304071299
15475509 84 17845939511492939952
15527383 91 18413670222991407329
15885798 251 18334859407103157545
16945 1 18270381881140529404
1813 80 17676493834417606052
18785283 64 17970632019969425660
19141452 34 18409165550002313207
20739085 24 18412554214468275732
21267235 1 18411419467704224314
21637258 2 16081077208069980259
22182313 1 18127690431356887236
231179 274 13110965309918886106
23184049 59 18343021111743377214
23557571 272 17240754052030597621
23559900 14 16081377396377279542
26918003 58 18259987089352497435
2748010 2 18125986193003419204
465052 167 18334299781248753634
5104073 3 18197201569924625658
83771 10 18260828198040329965

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
10.66
1.86
1.15
7.92
0.56
-0.17
-2.87
-4.26
-1.2
0.2
1.15
0.05
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.09

> <PUBCHEM_SHAPE_VOLUME>
202.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$