14181802
 OpenBabel05082101323D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.7833   -0.7595    1.5275 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    0.2852    0.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    1.9390   -0.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -0.2746   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.2852   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -1.5208   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    0.7961    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    0.2780    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -1.0286   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511   -0.4533   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    0.5791   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    1.1797   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -2.0614   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -1.2780   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -2.2391   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    0.3637    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    1.1366   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    0.4569    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204   -1.1402   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -1.0368   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -1.8937    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14181802

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
25
26
23
18
16
2
15
21
6
7
11
27
9
12
8
19
10
3
5
14
24
4
13
17
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
18 0.18
2 -0.43
3 -0.57
4 0.29
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00D865AA00000019

>  <PUBCHEM_MMFF94_ENERGY>
32.1286

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17917699227883668091
12423570 1 11612483767706719634
12897270 3 18341626883817871340
12932741 1 16702017535228528329
137420 1 17391949983546748152
14128692 85 17987527076886178181
15310529 11 17458345243168026623
16945 1 17312825999986202732
18185500 45 18343308054493017599
20653091 64 18192425483975067731
20711978 78 16485558794002285999
21040471 1 17328303541676456432
23211744 41 13552052086018453420
23552333 60 18041285357053220704
23552423 10 18118413851405408223
23552449 11 18339065099198244249
24536 1 17977947882461208972
29004967 10 18336559251989716761
5084963 1 17632306708428383527

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.33
3.19
1.49
1.2
1.35
0.24
-0.26
-0.63
0.03
0.03
0.24
-0.68
-0.26
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
321.543

>  <PUBCHEM_SHAPE_VOLUME>
116.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
