8281
  -OEChem-04162414203D

 31 31  0     0  0  0  0  0  0999 V2000
    0.4264   -2.0351    0.0058 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -2.4422   -1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.9770    0.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -0.4699   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -1.3198    0.5899 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    2.6310    0.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -0.6486    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -0.3893    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    0.1536   -1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    1.5247    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    0.7059    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    1.2485   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -0.5905   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    1.0900    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -0.0278    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    1.6700    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    1.8765   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -1.0092    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -0.0421   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -1.4340    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123    0.9118    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.8797   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859   -0.5584    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013    1.0485    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190    2.6707    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921    1.7370    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    2.9203   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    1.4620   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608    1.9174   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    2.8334    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    3.2258   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8281

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
31
25
21
29
28
13
38
22
26
20
39
19
15
34
7
18
27
37
36
44
30
2
17
6
24
14
23
33
5
40
43
3
10
41
8
42
35
32
12
9
11
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.45
10 0.1
11 -0.15
12 -0.15
13 0.79
14 -0.28
15 -0.14
16 0.14
17 0.14
18 0.15
19 0.15
2 -0.65
20 0.42
21 0.15
22 0.15
23 0.15
3 -0.65
30 0.4
31 0.4
4 -0.57
5 -0.79
6 -0.9
7 -0.01
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 14 16 17 hydrophobe
6 7 8 9 10 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>
2

> <PUBCHEM_CONFORMER_ID>
0000205900000001

> <PUBCHEM_MMFF94_ENERGY>
34.4393

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18261959544076597272
10465860 228 18338235964108975858
10498660 4 18131072640804021297
10681291 71 18336558182458873204
10980938 120 18341612556250044229
11640471 11 18200859725960428711
12363563 72 8286203842297090057
12633257 1 16009031743067435120
12892183 10 16805316691196998009
13134695 92 17831566583556502230
14123255 52 18411703209437171713
14251764 30 13623802770879664440
15342168 16 18271530797788011585
15775835 57 18341611542131457705
1741750 31 18266741457816720696
17834072 32 18341614883727420512
1798214 55 18412832378014716617
18186145 218 18201445765457482196
18915474 69 10591768705228790264
20291156 8 8935005875433554233
20361792 2 9295296035966889675
20621476 13 18119515545156743461
20671657 1 18337677390891116671
21041028 32 17831855746761757002
21524375 3 18411978104508199679
21713013 43 14548449310345462877
21731228 192 18187364371659452762
21731516 1 9151179791313222263
22182937 141 18195251241543186273
22646028 28 8935005871159809401
23558518 356 18262238957612294514
305870 269 18408598154298616202
31174 14 17971193621455732827
474 4 18410008819337855089
49207404 50 18115042818080538761
568465 68 14129599113208645088
633830 44 18342458144678515884
6442390 28 18338253655528135315
7364860 26 18198626523218264286
7808743 9 18267307727717220832
960060 61 10951754262818919713

> <PUBCHEM_SHAPE_MULTIPOLES>
326.13
7.94
2.8
1.32
6.32
0.86
-0.13
-7.6
1.92
-1.32
-0.02
-0.01
0.06
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.722

> <PUBCHEM_SHAPE_VOLUME>
191.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$