4031878
  -OEChem-04242408123D

 29 31  0     0  0  0  0  0  0999 V2000
   -4.3643   -0.9921   -2.0049 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    2.4500   -0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    1.6613   -0.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -0.8417    0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    0.5364    2.4674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    0.1696   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -0.0362    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    0.5723   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.6690    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    1.5457   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    0.1473    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -0.4208   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    0.7334   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -1.7636    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -0.0541    1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.6222   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -0.3647   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -1.6125    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -0.4390    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    2.5604   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -0.5664   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.7022   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -2.7421    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852    0.0851    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484   -0.2492   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657   -2.4683    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755   -0.5961    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    0.6639    3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716    0.6836    2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4031878

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.63
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.55
4 -0.63
5 -0.9
6 0.36
7 0.09
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
6 3 4 6 8 9 10 rings
6 7 11 12 15 16 19 rings
6 8 9 13 14 17 18 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>
6

> <PUBCHEM_CONFORMER_ID>
003D858600000001

> <PUBCHEM_MMFF94_ENERGY>
67.5706

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060705004943813971
11370993 70 15357697487560290378
11471102 20 18260830423403088564
11578080 2 17843936257199956137
12236239 1 18131637794149050515
12363563 72 18114187397770274034
12553582 1 18408612448313579334
12633257 1 16343712023232444995
13134695 92 18335139825312419276
13140716 1 18118970428391993720
13296909 8 17346037766610562721
13544653 18 18259988145740294374
13760787 5 18334863826835190148
14289901 80 16558760009298637066
14386348 63 17530972392502559762
15375358 24 17603585248787188192
15375462 189 18344150284773872248
16945 1 18261683644500245100
17357779 13 18040992929899446972
17862501 102 17775286066643544874
1813 80 18340223902939193148
18186145 218 16877941624845071909
200 152 18410853252520246411
20279233 1 17313108553121160610
20645477 70 18186524310769586202
21267235 1 18336274461773338470
221357 26 18114165442314384045
22646028 1 18131068238124653198
22646028 28 18272651246574045686
23175994 123 17749116590612570045
23402539 116 18409728434945240338
23559900 14 16515680014525834946
26918003 58 17675926495429445194
2871803 45 18113616747178030218
5104073 3 18191299391496388840
573450 72 17489590052046156995
602551 16 15984817181477646222
77492 1 18059864990702358929

> <PUBCHEM_SHAPE_MULTIPOLES>
362.92
9.26
1.62
1.38
1.75
0.58
0.38
-3.35
-1.07
1.27
-0.25
-2.11
-0.09
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.667

> <PUBCHEM_SHAPE_VOLUME>
192.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$