8549
 OpenBabel05082101303D

 48 51  0  0  1  0  0  0  0  0999 V2000
   -0.1522    1.4414    1.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6912    2.1958    0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.5678   -0.6977 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2771   -2.7775   -0.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    1.4220   -0.3642 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6874    0.2662    0.4494 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6120    1.4877    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173    0.0698   -0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1318    1.4628   -1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -1.0798   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    0.2385   -1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    0.6796    0.3289 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3168   -0.0383    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -0.5159    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447   -0.1925    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -0.3794    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -1.7632    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -1.5570   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    0.8783    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -2.8570    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   -1.4297   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    0.9763    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515   -0.1792   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141    2.2189   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    2.2709   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.3138    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    1.5091    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    2.4341    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -0.0004   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    1.4651   -2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    2.3845   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -1.7651   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -1.6993    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    0.5516   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.3907   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    1.3192   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -0.0051    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    2.3483    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1634   -0.2724    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356   -0.2414    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257   -2.0302    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.8073    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   -3.8666    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475   -2.3206   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9330   -0.1839   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5897    1.7233    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517    1.8097   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234    3.2689   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 38  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  1  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  1  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  6  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  6  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8549

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
9
7
6
10
2
5
1
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.27
11 0.27
12 0.42
13 -0.29
14 -0.14
15 -0.3
17 -0.15
18 0.31
19 -0.15
2 -0.36
20 0.16
21 -0.15
22 0.08
23 -0.15
24 0.28
3 -0.81
37 0.15
38 0.4
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
6 0.27
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 3 cation
1 4 acceptor
6 16 18 19 21 22 23 rings
6 4 14 16 17 18 20 rings
8 3 5 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000216500000009

>  <PUBCHEM_MMFF94_ENERGY>
100.2545

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18338233761656370845
10411042 1 17906731763408161203
10498660 4 18410858746453870245
10906281 52 17774457043830458480
11045977 3 18060131081686373618
11405975 8 18187365484340630706
11796584 16 18411700998230686346
12107183 9 18261104120262656682
12173636 292 18409730707537107679
12236239 1 18040151833985421160
12403260 363 18265328580790086415
12616971 3 17530687618948969157
12788726 201 17774443767738211992
13073987 5 18188491414227958784
13177829 73 18409729526099263041
13590594 115 16805599253285946588
13911987 19 15984540135097683168
14115302 16 18336835281322403494
14739800 52 18049162465136297084
14790565 3 18339933610827737737
15021287 119 17458062668584976780
15196674 1 18411702105582792055
15238133 3 18410578392442369156
15375358 24 17703795842280852478
15420108 30 16900188864191224008
15788980 27 18187648037243349762
17349148 13 18272370893016133962
1813 80 17095239190923534830
18186145 218 18131084743936945521
18222031 100 8141791739222092897
18608769 82 18412828015271871371
200 152 15410901755494988691
20511986 3 18336251427852816856
20554085 129 17915721129303730803
20715895 44 18338235959993596965
21279426 13 18270685246795616031
21421861 104 17823123546174224378
21859007 373 17896586293949033428
22950370 63 9655579612562981319
23402539 116 18342731927437539828
23557571 272 18200885057682867204
23559900 14 18201447952360986966
3004659 81 18408045126420872476
335352 9 18410575050788748046
3680242 22 18337675200515636626
404807 14 16977600014864053542
4214541 1 18410292535965656297
460360 51 18267888119374355083
495365 180 17203317944784431688
5104073 3 18114744944697288992
5283173 99 18344143691640838200
5385378 56 18266463092712947635
559249 180 18408599254089877594
57724786 102 16371020640944989044
59755656 215 18270686364241409158
6328613 192 18115031913464756740
633830 44 17240769509638799345
67856867 119 18190742136527546812
7226269 152 18202563968883443536
9709674 26 18271816756140971270
9981440 41 18408045109020302211

>  <PUBCHEM_SHAPE_MULTIPOLES>
472.21
12.95
2.43
1.13
1.44
0.82
0.33
-4.64
-1.62
-2.96
0.04
1.44
-0.34
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1032.925

>  <PUBCHEM_SHAPE_VOLUME>
251.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
