529056
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
    0.2698    1.1254   -0.4728 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -1.6869   -0.6630 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    0.2739    0.8514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317   -0.6197   -0.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8562   -1.0902   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -0.2787   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    1.4515    0.4590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2836   -0.6931   -0.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9295    1.2143   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -0.4872    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    2.4493   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761   -1.6586    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.7230    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -2.1467   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -1.0426   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -0.6627   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    1.9494    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.1972   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919   -0.1985    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    1.8163    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    1.4343   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    1.6102   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -0.0319    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -0.0326    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -1.5530    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    2.0710   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    2.6872    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    3.3941   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -2.2186    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964   -1.1123    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -2.3793   -0.5467 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  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  8 18  1  6  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529056

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
2
17
16
10
8
5
9
6
3
4
11
15
7
18
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
19 0.36
2 -0.46
3 -0.9
4 0.46
7 0.5
8 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 cation
1 3 donor
3 6 9 10 hydrophobe
6 1 2 3 4 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000812A00000000C

>  <PUBCHEM_MMFF94_ENERGY>
41.4763

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18343300374859292762
11132069 177 18060136574074195627
12382932 28 18342172207478905664
12932764 1 17531252690927282532
13380535 76 18195521489833899317
14144814 61 18410857676663712862
15775835 57 18340218426750466640
15852999 172 17980748360036192757
16945 1 18272646891519301710
17834072 14 18339348751939573805
19973954 147 18341338786191468132
20388701 513 18341892995728342375
20510252 161 18272655653315895672
20559304 39 18410012169623413846
20715346 28 17988641848648872766
20871998 184 18273500069898666703
21501502 16 18334297552419183260
23388829 49 18266181819014377677
23402539 116 18271795878204699167
23419403 2 15190445383849347383
23598294 1 18410577275212620144
25610 137 18263932205354590813
2748010 2 18127701434746718135
3248919 1 18270957947391270804
5084963 1 18130516253407341830
537710 114 18267873967657126325
53812654 25 18058167413358000831
6333449 129 18270397191997391053
81228 2 18337967700952671713

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.67
5.5
2.24
0.97
1.69
0.85
0.17
-0.89
0.99
-1.71
-0.3
0.41
-0.09
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
450.472

>  <PUBCHEM_SHAPE_VOLUME>
160.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
