588472
  -OEChem-12282221243D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.8157   -1.5927   -0.1291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -0.0580   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    0.2379   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -0.3233    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -0.8030   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -0.5662   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    0.7663    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    1.5479   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    1.8134    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -0.6577    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    1.0052    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -0.0504    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -1.3193    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -0.9248   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    0.7775   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    0.5558    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -1.1535    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -1.8261   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    2.3687   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    2.8424    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020   -1.5561   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146    0.1667   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -0.8403    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    2.0159    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    0.1164    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -2.1834    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
588472

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
11 -0.15
12 -0.15
13 0.16
18 0.15
19 0.15
2 0.14
20 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
5 -0.15
6 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
6 1 6 7 11 12 13 rings
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0008FAB800000001

> <PUBCHEM_MMFF94_ENERGY>
30.8369

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335704970041127056
10465860 250 18412539903731957288
11132069 177 18342461408774500244
11401426 45 18343014476446101397
11543360 7 15575007233221459350
11769659 78 18335419127050969439
12032990 46 18411990164760295766
12119455 92 16917061127664470820
12251169 10 18342176669838993920
124424 183 18260544532978496967
13140716 1 18340774852759270425
13214271 11 18201715137232242092
13288520 33 18409450259125963734
13690532 89 18408321107654506455
15219456 202 17774445967035695654
15375462 189 18113334202443123082
15536298 74 18341895259672232840
16945 1 18341625793154829149
17804303 29 18342741823200380320
18186145 218 12540697037268036942
193761 8 17618510878584495189
20510252 161 18129945551006504576
20871998 184 18201435852873397382
21267235 1 18409176514494540250
21501502 16 18268154347369957029
21501925 9 18341046423261684884
2297311 6 18272380737582271604
232386 152 18409735092344977038
23402539 116 18273205388076829965
23463225 33 18408325492684162524
23552423 10 17974575998295237557
23559900 14 18200040521711326926
2748010 2 18196656409172128517
43471831 8 18262234396509753810
5104073 3 18268720566062237441
53655031 270 18334857186525762506
7364860 26 18126288781522853208
8809292 202 18188496890332659067
90316 7 18261670364108418632

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
7.19
1.59
0.73
6.39
0.29
0.01
-2.32
1.52
-0.78
-0.02
0.26
-0.01
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.381

> <PUBCHEM_SHAPE_VOLUME>
145.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$