5799
 OpenBabel05082101303D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.7603   -2.5300   -0.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528    0.5748    0.2747 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.0413    0.4598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.9991    0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618   -0.2482    0.2075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    1.3370    0.3714 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -2.9672    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -2.8534   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   -0.5021    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    0.4793   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    2.2981   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717    3.2797   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -1.1926    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    0.2901    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    0.9923    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -3.9466    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -2.2183    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -2.0154   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -3.7525   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5822   -0.3754    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -1.5085    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122    0.1846   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.2893   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    1.6774   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.5014   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    4.1576    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    3.3364   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5799

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.44
10 -0.03
11 -0.03
12 -0.03
13 0.72
14 0.72
15 0.72
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.44
20 0.1
21 0.1
22 0.1
23 0.1
24 0.1
25 0.1
26 0.1
27 0.1
3 -0.44
4 -0.62
5 -0.62
6 -0.62
7 -0.03
8 -0.03
9 -0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
4 1 4 5 13 cation
4 2 4 6 14 cation
4 3 5 6 15 cation
6 4 5 6 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
000016A700000002

>  <PUBCHEM_MMFF94_ENERGY>
91.0321

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.428

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338233872486289452
11322862 65 17834123317631718630
12138202 78 18335975364223916197
12138202 97 17835532887370569924
12173636 292 17977944923392714437
12500047 106 17907577287527810284
12532896 13 17980760763849080428
12553582 1 17978518524843930515
13380535 76 18263921214622977259
14508225 48 17762892165591027350
14648413 74 18335983095301958755
15502722 9 18410292532055784951
16945 1 18411143515116121889
17134986 127 18191865836683107828
17539 30 17331105105788229326
19591789 44 17979080701391800771
20097449 115 18122059797566302587
20645476 183 17828769774247358780
20645477 56 17762343917274334192
20645477 70 18409438190510598119
20671657 53 18123745357909067399
20711985 344 17327730700392071851
21499 59 18193549193628171349
21524375 3 18045493372657341257
21665056 4 17977386362958601180
22112679 90 17695652665696732256
23114952 82 18261100834391441213
2334 1 18051410974334132922
23419403 2 17680116644090804150
23530152 11 18195526128039863247
23552423 10 18413390917189276993
23557571 272 17550945889216396390
257057 1 17905883682684490946
2748010 2 18121510308145699920
3060560 45 18336824320128534220
3071541 12 18411424977276736169
3071541 158 18191302684850003005
3071541 250 18196667206324206727
3071541 37 18408887368948591749
352729 6 18122628524250613584
458136 41 18265915716052472081
6138700 20 18410863140553197158
7364860 26 18411982446682855307
81228 2 17404303992901030915
81539 233 18262512714668943439

>  <PUBCHEM_SHAPE_MULTIPOLES>
278.81
4.8
4
0.81
5.48
0.51
-0.13
-0.62
-0.81
-5.18
-0.43
-0.01
0.1
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
588.454

>  <PUBCHEM_SHAPE_VOLUME>
148.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
