45479905
  -OEChem-04262409563D

 27 27  0     0  0  0  0  0  0999 V2000
    2.8786    0.0819    0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    0.0821   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -1.1888   -0.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -2.7931    0.5624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735    0.8941    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    0.5068    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    2.4136    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    0.3832    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    0.2902   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.5025   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -0.8118    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088    1.1541   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -0.1933   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -1.9047    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822   -0.4166   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    2.6309    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    2.8455   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    2.9491    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    0.8541    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -0.6908    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484    0.6296    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    2.5604   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533    1.9127   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328   -0.5175   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -0.5364   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559    0.2961   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -1.3917   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45479905

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
6
4
7
11
9
2
10
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.38
12 -0.15
13 0.16
14 0.48
15 0.28
2 -0.57
22 0.15
23 0.15
24 0.15
3 -0.62
4 -0.56
5 0.2
6 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 5 7 8 hydrophobe
6 3 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
02B5F7E100000001

> <PUBCHEM_MMFF94_ENERGY>
43.6521

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18263351504270180443
11578080 2 13325423863215994627
12524768 44 17835231625537191329
12716758 59 18336265768157832936
13380536 243 17967802864612300918
14648413 74 18125437768007231960
14993402 34 17894348882232922268
15207287 21 17988925582688918518
15219456 202 18058443369090862912
15279308 128 18341623589651847048
15279308 132 18410291445181230218
15775835 57 18186800249343535309
16945 1 18338219502000464161
18186145 218 18411702071397477884
20201158 50 17988931062908666214
20511035 2 17771057486841785484
20645476 183 17603303786337066555
21501502 16 18055636367513135101
22802520 49 18196097874112687075
2334 1 18049715514951885945
23402539 116 18342732975536310196
23526113 38 18202288004565862410
23559900 14 18342458124163644966
2748010 2 18120363513618614121
3250762 1 17908143527061521032
3286 77 16916502687500595499
430814 3 16877942771332230331
5084963 1 18130785715423725361
528886 8 18334011661951958401
53812653 166 18342452604455650857
77492 1 17385994074929899928
81228 2 17613716337988915291

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
4.69
2.18
1.18
0.64
0.6
-0.22
0
1.78
-0.14
-0.5
0.65
-0.08
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.665

> <PUBCHEM_SHAPE_VOLUME>
160.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$