5363817
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -3.3557    1.3480   -0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    1.0113   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    0.0627   -0.8684 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6674    0.6776    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   -0.7886    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -1.3973   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    0.8263   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    2.4999   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -1.7567    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    0.4561   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -2.4284   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -0.0357    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    0.3590    0.5852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9455   -0.8343    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    0.1395   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987    0.9133    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    1.3148    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -1.0463    2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -0.9174    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    1.4446   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933   -0.2091   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    1.1248   -1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    3.1501    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    2.7559   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    2.7534    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -2.8108    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    1.1913   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -2.3278   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -3.4493   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -2.3124   -2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -0.7487    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    0.8023    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897   -1.2544   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -0.5262    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -1.6242    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771    1.6110   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  6  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  1  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363817

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 -0.29
11 0.14
12 -0.29
13 0.42
26 0.15
27 0.15
3 0.28
31 0.15
36 0.4
5 0.14
6 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D8690000000F

>  <PUBCHEM_MMFF94_ENERGY>
26.1337

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18263659518202805676
11680611 10 18050263041377313794
12326174 3 18336274439802421930
12423570 1 12085382529270948378
12725867 57 18054229825874167494
12932764 1 16845291601647181889
14617773 55 17619886788574684638
14817 1 14009534384722818450
15775835 57 18337676441555293848
16945 1 18187355579898191056
17990270 104 18336832991830664419
18721546 61 17908146829870649294
20645477 70 18410012101183700583
21501502 16 18114178593082282909
21524375 3 18121227733657855252
21730867 7 18411428314698225839
230 275 17203601575692345529
23419403 2 16619523153555388746
23558518 356 17398390218393547100
2748010 2 18050544284699895932
276578 36 18130790083210312522
298252 57 18267319801128142148
3060560 45 18343025501252623773
430814 3 18266740371116297488
528862 383 18260261958395199946
68419 9 17978485853074753758
7364860 26 18271536294755060031
81228 2 17338983570589964231

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.93
2.23
1.33
5.81
0.31
0.25
-1.09
0.8
-0.82
-0.63
-0.68
0.42
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
559.462

>  <PUBCHEM_SHAPE_VOLUME>
167.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
