11989
 OpenBabel05082101303D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.7438    1.7265    0.0156 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    0.2712    0.4814 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -0.8252    0.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    0.8133   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -0.5385    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    1.2607   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -1.4735    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    0.2850    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    0.3149   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896   -1.0350   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -0.7995   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.3129   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -2.5304    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    0.6402   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -1.7562   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954   -0.3795   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -0.8787   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -1.8011   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11989

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.08
10 -0.15
11 0.23
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.29
3 -0.57
4 0.04
5 0.23
6 -0.15
7 -0.15
8 0.43
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00002ED500000002

>  <PUBCHEM_MMFF94_ENERGY>
18.1595

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.368

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408609166578646561
11206711 2 18188778227580071156
11471102 20 18335420166438388317
11769659 78 18341609265867407995
12032990 46 18335712641026836643
12897270 3 18407763633446718920
12932764 1 17989487424683085065
13380535 76 18335703883641449514
14251717 144 18411132567334291551
14325111 11 18410015429166065905
14576447 43 18199739409748772791
14993402 34 18273214222592494703
15757776 16 18409160017572473215
16945 1 18335147492029008704
17844478 74 17821739316589684689
18186145 218 17603304834667445019
200 152 18342730806656570037
20201158 50 18261114066810918939
20645477 70 18336542729657191671
21501502 16 18264492780222992720
21501925 9 18262508205095870050
23402539 116 18411973637799863964
23402655 69 18410571752243503541
23552423 10 18188498947568869346
2748010 2 17976271453683255816
5084963 1 18342740663458925336
528886 8 18409449223674705770
57096353 35 18411425041574593549
581208 293 18410853291354462568

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.09
5.68
1.59
0.75
3.31
0.23
0.05
-1.16
0.8
-0.38
0.04
0.37
-0.05
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.071

>  <PUBCHEM_SHAPE_VOLUME>
136.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
