70452139
  -OEChem-05052400373D

 26 27  0     0  0  0  0  0  0999 V2000
   -0.8418    0.4280    0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    2.0916    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.1402   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -2.3067   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    0.1548    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.6225    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -1.9002    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -1.3350   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -0.2023    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    1.2405    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -0.2503   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    1.0357    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    0.7842   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    2.0223   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -2.7974   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -3.0303    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -2.6843    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -2.3325   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -1.0667    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    0.2168    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    2.2409    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -0.4147   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    0.4622   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    2.9042    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606    2.6875   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698    2.3927    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70452139

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.16
10 -0.15
11 -0.15
12 0.08
13 -0.29
14 -0.3
17 0.15
18 0.15
2 -0.53
21 0.15
22 0.15
23 0.15
24 0.45
25 0.15
26 0.15
3 -0.14
4 0.28
5 0.08
6 -0.06
7 -0.29
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 2 donor
6 1 3 4 5 6 7 rings
6 3 5 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043303AB00000001

> <PUBCHEM_MMFF94_ENERGY>
26.4856

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410012164938114937
10967382 1 18411420574771506576
11471102 20 18339358539832437671
11543360 7 15195280971104880304
12500047 106 18340763857579708360
12654215 9 18338796697880228364
12730499 353 18262521361076446057
13380535 76 18412260640341825867
13897977 150 18410010996917916063
13922767 16 18339919325264727602
14325111 11 18411420643506820587
14415576 193 18409451353878478677
14897335 6 18341046401823836626
14911166 2 18341059506133235854
15219456 202 18408045104392167449
15279308 100 18409736157359807238
15775835 57 18339366360894004566
16945 1 18270412589545064866
18186145 218 18200887209329418659
20510252 161 18197504123941662483
20645477 56 18337954618065952929
20645477 70 18272654497911839767
21501502 16 18339072808659499406
21524375 3 18408880733377321003
231179 274 17750228119695847309
23402539 116 18271795809658853804
23402655 69 18272928285340143613
23559900 14 18059021700435299620
25 1 18337389323318590983
2748010 2 18340781436717541414

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.62
2.32
0.67
3.13
0.13
-0.01
-4.22
-0.6
-0.19
-0.1
0.16
0
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.138

> <PUBCHEM_SHAPE_VOLUME>
153.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$