5281750
  -OEChem-10091911143D

 47 49  0     1  0  0  0  0  0999 V2000
    0.8636    0.9193    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -1.5276    0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    2.6312    1.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573   -0.6831   -1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -1.7825   -1.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -0.5317    0.1868 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4050   -0.7514    0.9889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7990    0.6393    1.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0047    1.5571    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.9064   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.7735    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -1.3427   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -2.1056   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -2.4127    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    1.8867    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -0.8423   -0.0414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0922    1.8134   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -1.4147   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    1.7463   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191    0.5275    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948   -1.9093    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    1.8254   -1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412    0.7158    1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    1.9085   -2.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -1.1598    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121    0.7215    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    1.5478    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.5897    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    1.2034   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    1.2135   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -2.0344   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -0.7479   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -2.8507   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -3.3154    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -2.7435    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    2.6694    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    1.7741   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173   -1.5683    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -2.8238    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -2.1879    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    1.7583   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.2291   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -0.1001    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    1.7054    2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    0.9094   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    2.5126   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    2.4000   -3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 42  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281750

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 0.27
11 -0.28
12 0.41
13 -0.29
14 0.42
15 0.71
16 0.48
17 -0.12
18 0.66
19 0.28
2 -0.43
20 -0.28
22 -0.29
23 -0.3
24 0.14
3 -0.57
33 0.15
4 -0.68
41 0.15
42 0.4
43 0.15
44 0.15
5 -0.57
6 -0.81
7 0.41
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 cation
5 6 7 11 12 13 rings
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005097D600000002

> <PUBCHEM_MMFF94_ENERGY>
53.4494

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.932

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18409163298853413389
10498660 4 18186798067310180127
10675989 125 16031535027427546884
10863032 1 17775850098860068667
11132069 177 18411127052712276256
12011746 2 18342731944680615285
12156800 1 16475787468594466216
12403814 3 17968656003994419268
12596599 1 17917431973554366743
12633257 1 18127976299768714762
128993 33 18268424646772912274
13027679 85 18341892948842736145
13140716 1 18340764836594856042
13224815 77 18334294253704633610
13994607 96 15507217905274657502
14223421 5 18412260623140526474
14251745 187 18340480179337438218
14386348 128 18268429040434817962
14840074 17 17389103653239458396
16945 1 18124031230525860675
17357779 13 18336531781553075663
17492 54 17460331055688706812
1813 80 17967543379973855029
18981168 100 17843655847184613314
20691752 17 18040719151493515995
22721475 48 18410006628651358936
2334 1 18412538829631430731
23419403 2 15465140883220867875
23559900 14 18341889641965584672
238 59 17906971232854871444
2748010 2 18339067216379562249
2818148 4 17686382962515695083
3524813 1 18337671893401042800
6287921 2 18267036105342090110
70251023 43 17829595172820990291

> <PUBCHEM_SHAPE_MULTIPOLES>
459.58
6.12
2.99
1.74
0.47
0.02
-0.47
-1.49
0.71
-0.16
-0.38
-0.22
0.78
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.851

> <PUBCHEM_SHAPE_VOLUME>
256.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$