5344
 OpenBabel05082101303D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.1764   -1.1783   -0.1541 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    1.6327    0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -0.8905   -1.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -2.5668    0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -0.2704    1.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    1.8594    0.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916    1.2741   -0.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -0.4582   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    0.3168    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074   -0.3350    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757    0.6698   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653    0.6195   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -0.9604    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -1.7596   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    1.1950   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080   -0.3848    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068    0.6930   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    0.5437   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -0.7047    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    1.0319   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -1.7948    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -2.3932    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.9287   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -2.1081   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    2.0354   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561   -0.7841    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822    0.0426   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    1.5203   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9698   -0.0438   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085    2.0564   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956    0.9112    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5344

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
19
1
18
11
7
16
12
3
8
5
14
9
10
17
6
13
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.45
10 -0.18
11 0.11
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 0.1
18 0.18
19 0.42
2 -0.02
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.65
30 0.4
31 0.4
4 -0.65
5 -0.7
6 -0.41
7 -0.9
8 -0.01
9 0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 cation
1 7 donor
5 2 6 9 10 11 rings
6 8 12 13 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000014E000000013

>  <PUBCHEM_MMFF94_ENERGY>
37.3348

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.613

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17894626006639916193
10498660 4 18113607976469956653
10922049 32 18410857676384358883
11132069 177 17676488345913384703
11471102 20 18272933799935622690
12236239 1 16200434654321270707
12251169 10 17167582691758503029
12363563 72 9799413368501010073
12500047 106 18337391642617092750
12596602 18 15430045378279680669
13214271 11 18261111894295977855
13544653 18 10737281333717528711
14251764 30 15408336737360834767
14252887 29 13190333544222540296
14341114 176 18114187397617488137
14341114 328 16443063906587135073
15219456 202 18409168792333135627
17834072 14 10087642602186269722
17834072 8 18060144241144557756
18186145 218 17917427652880349778
19784866 170 18114184112378826933
19862831 5 14836406942861616887
200 152 11241964893165104926
20374829 77 10519989248998673661
20645477 56 18333731333747372551
20645477 70 18201159849827998742
21250096 35 9151175354775464309
212847 35 18408884010336900808
21501925 9 8430320138674734366
221357 26 18201154364996544813
231179 274 18413672422262426718
23402539 116 18343578564175492084
23402655 69 18202282506933812032
23403322 49 10231763288115773969
23557571 272 18336557117623332515
23559900 14 17968101876046443678
25 1 18341891896564965082
347723 3 17346882230432659906
3545911 37 18408044013196317036
4072396 5 18271515434958759554
4325135 7 18130786794125337063
474 4 18201721738818528379
4921388 177 15123503765875691677
5104073 3 18259985946827926267
633830 44 18412821361391746295
6442390 28 17894634789885401634
7808743 9 18043535125854011004
81228 2 17761474190586178155
8272917 22 18272091535173892606

>  <PUBCHEM_SHAPE_MULTIPOLES>
341.73
10.51
1.82
1
1.09
0.47
-0.1
-4.72
-0.36
-0.49
0.04
0.09
-0.03
0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
711.075

>  <PUBCHEM_SHAPE_VOLUME>
195.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
