62871743
  -OEChem-05112403013D

 37 38  0     0  0  0  0  0  0999 V2000
   -5.4704    0.0834    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -1.9321    0.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.0312   -0.2988 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    1.4272    1.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    0.6883    0.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    0.0575   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549    1.0752   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    1.0838   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -0.9514    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -0.6932   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    0.0750   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -0.9276    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   -0.9426    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    2.1684   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    0.4475    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -1.6485   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589   -1.4368   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.2626   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    2.6356    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844   -0.9784    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    0.7925   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255    1.8719   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -1.7703    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -1.7548    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    2.7320   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    1.7579   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864    2.8831   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -2.5599   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.1348    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447   -2.1672   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804   -0.0497   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    3.2409    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    2.4311    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    3.2346    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1663   -0.8140    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969   -0.9598    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8917   -1.9507    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  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
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62871743

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.09
11 0.08
12 0.54
13 -0.15
14 0.14
15 0.41
16 -0.15
17 -0.15
18 0.16
19 0.37
2 -0.57
20 0.28
21 0.37
22 0.15
23 0.15
24 0.15
28 0.15
29 0.4
3 -0.55
30 0.15
31 0.15
4 -0.87
5 -0.62
6 0.12
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 acceptor
6 5 10 15 16 17 18 rings
6 6 7 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
7

> <PUBCHEM_CONFORMER_ID>
03BF58BF00000001

> <PUBCHEM_MMFF94_ENERGY>
82.9165

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187087234657668635
10498660 4 17822285730549894820
11045977 3 18411983581171413123
11471102 20 18202565081796670962
11615757 297 17988924465743966826
12236239 1 15985105219127253379
12403259 415 18335976519406763837
12616971 3 16917065577409046197
12670546 56 13623522442152695567
12730499 353 18341336664652093474
12916748 109 18040719152005017462
13081056 2 18410011035198036332
13134695 92 17846208926786732896
13402501 40 18408604768711444514
13631057 29 13913761720601075081
14341114 176 18130794459897999161
14350574 20 18343025467220056102
15848702 151 17917718963179226503
15880784 105 18130791204925049939
15961568 22 17749955591321391460
17138139 8 14780966392993565673
17834072 33 17917990611782609631
17844677 252 18060145323434163865
18186145 218 18201993335439101562
18222031 100 17894629292627448999
18681886 176 17385734616229836062
19141452 34 18342460378605335327
200 152 17775566412033365699
20645477 70 18059018276787384398
21033648 29 18337941338338400993
21267235 1 18041292014801194463
21792961 116 18337971008742608750
221357 26 18271526407703479660
22289505 5 18272367525830644564
2297311 6 18188219718722917863
23402539 116 18040433300451747255
23557571 272 18187368701313392077
23559900 14 18041273258035395823
3323516 105 18412543197882014050
3524813 1 18409440388890398712
46194498 28 18408612457151518980
5104073 3 18115585933616479153
5281201 14 18272091561143805676
542803 24 15985385581565119919
6049 1 18410003313074081340
7495541 125 18413108359838778574

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
11.73
2.08
1.18
6.36
0.94
0.01
-2.24
-0.35
-1.28
-0.25
-0.3
0.58
2.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.881

> <PUBCHEM_SHAPE_VOLUME>
214.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$