57036806
  -OEChem-04192405273D

 28 29  0     1  0  0  0  0  0999 V2000
    2.1243    2.6440   -0.9003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -0.0447   -1.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558    2.6425    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -0.6254    1.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -1.9825   -1.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -1.7105    0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    0.3558   -0.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -0.9714    0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    0.3028   -0.2027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    0.3603    1.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1790    1.4836    0.7647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5640   -0.1828   -0.1681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5551    0.9595   -0.5248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0267   -1.6283   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    1.0292   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -1.6173    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -1.0147    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    1.7468    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    0.6813    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510    0.4572   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    1.7403   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -1.7684    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -2.3066    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    3.3348    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -0.2125    2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233   -2.9088   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    0.7799   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -2.6770    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57036806

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
9
21
22
4
24
8
12
6
19
7
23
25
11
3
5
20
15
13
17
10
2
16
14
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.38
10 0.28
11 0.28
12 0.28
13 0.58
14 0.28
15 0.5
16 0.39
17 0.63
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.37
28 0.06
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.3
8 -0.51
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 acceptor
1 9 donor
5 2 10 11 12 13 rings
6 7 8 9 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0366500600000001

> <PUBCHEM_MMFF94_ENERGY>
45.435

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.999

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17773009021471666817
11769659 78 18412538833958072382
12251169 10 18267311936499847104
12423570 1 12712890015817147721
12696612 119 18336841792387517548
13024252 1 17459199503689265649
13764800 53 15697730211598479723
14178342 30 18267293236560413210
14965852 173 18339644434467515954
15099037 8 18411979169612304502
15375462 189 18055640770297933007
15852999 172 17315629866248256488
16945 1 18335151928577231672
17841504 4 18261684705125253576
18186145 218 16950831583766497967
19433438 48 18341331089526074170
200 152 18410285930448672287
20645477 70 18187918555811671215
21501502 16 18335993003485951500
21524375 3 17901956236109917889
21634736 98 18339080514057662638
22112679 90 17916598655720677729
23388829 49 18411139164303870372
23419403 2 17253928481953940376
23526113 38 17824251829639910875
23557571 272 17203335468151064640
2748010 2 18262795152003379540
69090 78 18194402191460823049
6992083 37 18196097642353323008
77492 1 18129954475863778973

> <PUBCHEM_SHAPE_MULTIPOLES>
309.41
5.78
2.56
1.16
1.46
1.03
0.13
-2.82
-0.63
0.76
-0.21
-0.9
-0.09
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.78

> <PUBCHEM_SHAPE_VOLUME>
179.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$