71360804
  -OEChem-04242420323D

 43 44  0     0  0  0  0  0  0999 V2000
   -3.2261    2.9545   -0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -0.0775    0.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -2.4318    0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -0.2774   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    1.3124    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -0.4452   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -0.7861    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -1.1888    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    0.1716   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -1.7410   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    2.1795   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    1.4126    2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -0.3242    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -1.1291   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -2.4779    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    1.0703    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -0.6072   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    1.6066   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950    0.7789   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    0.3102   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589    1.7272    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    0.2090   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -1.3987   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    0.0489    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.5865    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9728   -0.2658   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650    1.2535   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859   -0.1497    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963   -1.9607   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -2.0007   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587   -2.4218   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    3.2322   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    2.0485   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    2.0944   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    2.2043    2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    0.5002    2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    1.7175    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -3.4245    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -3.2370    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    1.7237    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505   -1.2509   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398    1.2106   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766    3.3768   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 43  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71360804

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
14 -0.15
15 -0.3
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.81
3 0.03
38 0.15
39 0.27
4 0.27
40 0.15
41 0.15
42 0.15
43 0.45
5 0.27
6 0.27
7 0.18
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_CONFORMER_ID>
0440E12400000026

> <PUBCHEM_MMFF94_ENERGY>
46.3578

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18187638094452504165
10608611 8 18340203102180359160
10646746 165 18408600383634257384
10764073 3 17837732731602945848
10922523 26 18271245022994792302
12173636 292 18336535071698620639
12500047 106 18409449193673582446
12916748 109 18260838085118537179
13134695 92 17346599656266269976
14251757 17 18341897351073022480
17041 50 18341620317287596584
18186145 218 18343018870012944609
200 152 16774083968261834442
20510252 161 18337391668560626027
20645477 56 18410296925527883859
20645477 70 17275392023255046686
21069387 34 16559038155770645606
21524375 3 18042399145463661403
21864079 5 17967533518591923172
221357 26 18272087184530056325
23557571 272 18264491865548127867
23559900 14 18341610460216488912
2838139 119 15938066969878815903
4028521 119 18334571348041477815
495365 180 17703215304673698666
5161694 15 18273500061203197886
5281201 14 18272375282135132980
5283173 99 18339083684128466780
6049 1 18270409406931886442
7399639 24 17626095709124775554
9709674 26 18268146629033884871

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
9.26
2.62
1.19
3.36
0.35
0.32
1.16
-3.09
-1.4
-0.01
1.06
0.1
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.706

> <PUBCHEM_SHAPE_VOLUME>
216.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$