54735254
  -OEChem-04252408133D

 35 36  0     1  0  0  0  0  0999 V2000
   -0.7214   -2.1615    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    2.5878    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    1.6320   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    0.2655    0.5310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9620    0.2333    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -0.8790    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -0.8108    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    0.4494   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    1.5855    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -0.3857   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -0.3096    1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -1.9620    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    0.5205   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    2.9364   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    0.2230   -1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -1.8736   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -0.6328   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -1.4184   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    1.2924    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -1.3736    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    0.2243    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -0.1934    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -2.9564    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    1.4699   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    2.9937   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    3.0779    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    3.7521   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -0.1991   -2.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    0.0522   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    1.3020   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -2.7747   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079   -0.5576   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636   -1.8845    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272   -1.8342   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -2.7042   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 35  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54735254

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.28
12 -0.15
13 -0.15
14 0.3
15 0.14
16 -0.15
17 -0.15
18 -0.3
2 -0.57
23 0.15
24 0.15
3 -0.48
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 0.28
5 -0.12
6 0.05
7 0.03
8 0.12
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 11 hydrophobe
1 2 acceptor
6 3 5 6 7 8 9 rings
6 7 8 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0343319600000002

> <PUBCHEM_MMFF94_ENERGY>
52.9041

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338802346157965496
11543360 7 15792032094134538278
11680986 33 18194403526736449954
12236239 1 17775290478260682323
12553582 1 18339654368848314314
12596599 1 17917445228034406663
13140716 1 18194409024653226744
13583140 156 16950837124195448504
14181834 199 18262521510619703572
14289901 80 15482667983368017814
14576447 43 18200304554161482951
16945 1 18410299133341501576
17357779 13 18337379470410510676
18186145 218 18040988523489646399
19591789 44 17255984775225472648
200 152 18341605997355162839
20645477 70 18263638623112953527
21029758 11 18413103948933901824
21267235 1 18412273826134264614
21501502 16 18194406593770250048
21634736 98 18270958067518681430
21639500 275 18339073916549773028
22112679 90 17561094630532593729
221490 88 18192433197789630843
23114952 82 18041276672566376437
2334 1 17762343908836646328
23388829 49 18342461413191020696
23402539 116 18341609257704877846
23493267 7 17022900125301614457
23526113 38 18040712567229536714
23559900 14 18411974785199918040
2748010 2 18194124014860493132
34934 24 18121782729310537593
7364860 26 18270118053831198536
77492 1 17703518782693942025
81228 2 17903922158483659752

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
6.56
2.54
1.13
0.08
1.28
0.05
-2.71
1.21
-1.29
-0.06
1.42
-0.03
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.585

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$