6435837
 OpenBabel05082101313D

 45 46  0  0  1  0  0  0  0  0999 V2000
    0.4423    0.5809   -1.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    1.5775    0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381   -0.2395   -0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2334   -0.5942   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -1.4807    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    0.8327   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   -1.1349    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    0.1390    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436    1.0128   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -1.6603   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -1.0640   -2.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    0.3757    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    1.1451   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    1.1438   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    0.0980    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -0.0156    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    1.0127   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -1.1486    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8240    0.9052   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755   -1.2563    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450   -0.2294    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.1256    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921   -1.9222   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -2.2611    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    1.7959   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228    0.6070   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   -1.9737    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -1.0342    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    1.9110   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -2.6522   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -1.4634    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -1.7471   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -0.2574   -3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -1.4087   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -1.9017   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833    0.4009    2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486    1.3243    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974   -0.4260    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    1.9998   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -0.7008    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    1.9173   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -1.9582    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    1.7045   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592   -2.1397    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5276   -0.3131    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435837

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
29
23
12
26
4
30
19
25
22
17
27
2
6
16
10
14
24
8
5
18
21
3
28
13
9
11
15
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
12 0.14
13 0.71
14 -0.14
15 -0.18
16 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
29 0.15
39 0.15
4 0.28
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
6 0.14
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 4 10 11 hydrophobe
6 16 17 18 19 20 21 rings
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006233FD0000001D

>  <PUBCHEM_MMFF94_ENERGY>
75.3294

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340196480200833608
10366900 7 16128653046598220219
10447042 23 18334572438894872055
106641 1 18059570338507586618
11045977 3 18412825811083178162
11719270 70 18411698768409618583
11796584 16 17749390364718239555
12166972 35 16081091484536140645
12236239 1 16515687753845866573
12516196 113 17988925570146881817
12730499 353 15698005145619495654
13073987 5 18339366254321643273
13533116 47 17385720267065782154
13631057 29 15912463836682494319
13955234 65 16773523166361988566
14251751 18 18041287668347246875
14251764 18 17530964709238492640
14252887 29 17632306631335172367
14848160 23 18113616781173641955
14863182 85 17846233145379016982
15048467 5 13470688157191809720
15183329 4 9079123271111998738
15375358 24 18342183250045474079
15788980 27 17168150035468820609
17349148 13 16515693216648608725
17834072 8 7781517023027040152
18006028 8 14418130708691961558
18222031 100 16298392323368833830
19489759 90 17458344131024736961
20511986 3 18041266734254399299
21267235 1 18409731725903051938
22079108 93 16487248889666705614
221357 26 11025795414314201775
22224240 67 17561357404894571798
23253445 4 18131068229545021347
23402539 116 17240480308495997381
23536379 177 17530683204091782281
23557571 272 17530679879724006565
23559900 14 18260553315907009884
239999 70 18341623590000318894
26918003 58 18334295366343879761
300161 21 16128659618272378589
3004659 81 17749115473783896862
3009799 131 12251903703100424694
347723 3 13117998890102095680
4072396 5 18343017779175634222
4340502 62 18261106383705237794
439807 62 17604721118026094043
465052 167 18411421717644250952
474229 33 18342738515817119094
5104073 3 18129668469643798145
5283173 99 18114176372785132013
542803 24 13110965310388202645
5486654 2 18412831300093580110
559249 180 17385721392479127659
59682541 35 18059288876458015082
59755656 520 15554440804100119868
633830 44 11455880322204618413
67856867 119 17822581619558306589
7495541 125 18335422408501383817
8988823 20 15647052681824973892
9971528 1 15647057087817724902

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
15.75
1.54
1.32
8.37
0.18
-0.56
0.34
5.89
0.08
0.03
-1.33
0.3
0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
878.109

>  <PUBCHEM_SHAPE_VOLUME>
236.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
