529052
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.2603    0.4328    1.4690 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    0.7807    0.0042 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -0.8647   -0.9395 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -0.8337    0.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9749   -0.6558   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -0.8354   -0.6015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8814    1.5703    0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1029    0.6745   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -0.7452    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -1.9552    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    2.4317   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092   -1.8011    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -1.4680   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -0.9891   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -1.6882   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    2.2534    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    1.5350   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.6828   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973    0.7767   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    0.1376    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002   -0.8374    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -1.6319    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258   -1.9982    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -2.9291   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.8391    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262    2.8905   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.9391   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    3.2853   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  6  0  0  0
  7 11  1  0  0  0  0
  7 16  1  1  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529052

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
26
28
14
27
17
4
21
6
15
3
25
24
29
10
22
12
20
5
9
19
18
13
1
8
16
23
7
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
15 0.36
2 -0.46
3 -0.9
4 0.5
6 0.5
7 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0008129C0000001C

>  <PUBCHEM_MMFF94_ENERGY>
30.8335

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17114944388269351457
100427 49 18199183078139266685
12423570 1 11268033463435232384
12716758 59 18055915394411254114
13024252 1 16298964055833822289
14128692 85 17984998230149048533
14817 1 14511968682413557637
15775835 57 18125444111794981152
161256 15 17982172528410574361
16945 1 18339086964639228149
21040471 1 17911525298316054368
21061003 4 16917347047979994178
22802520 49 17915201047313376046
23402539 116 18268975510846631517
23552423 10 18049162473356102317
241688 4 18411412938467574985
2748010 2 18199737201866264457
29004967 10 15554440782477342754
369184 2 17095532772394622633
5084963 1 17911248212785292798
528862 383 17763744690750169347
54338 74 18335698321437014569
68250623 7 18119547658768860705

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.09
3.65
2.11
1.18
1.18
0.65
0.18
-1.14
-0.02
-1.04
-0.09
0.33
0.12
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
411.872

>  <PUBCHEM_SHAPE_VOLUME>
147.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
