23354479
  -OEChem-04262407033D

 33 35  0     0  0  0  0  0  0999 V2000
   -1.2696    2.5917   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    1.9226   -0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -0.7090    0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -0.4337    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    0.8707   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -1.4893    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    0.0717    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    1.1319   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -1.2380    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    0.2651   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355    1.7124   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -0.0545    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.9051    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777    0.3377    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244    0.4836    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823   -0.8929   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    0.1834    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439   -1.1932   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456   -0.6551    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    2.1546   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -2.0617    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    2.8706   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -3.0492    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -3.1649   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -3.6129    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709    0.3037   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    1.3210    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096   -0.4031    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004    1.1341    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -1.3164   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099    0.6013    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800   -1.8456   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1056   -0.8890    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23354479

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.36
11 0.63
12 0.09
13 0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.55
20 0.15
21 0.15
22 0.37
29 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
4 0.18
5 0.12
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
6 12 15 16 17 18 19 rings
6 2 3 4 5 10 11 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01645C6F00000001

> <PUBCHEM_MMFF94_ENERGY>
58.4459

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18186519921318336390
10366900 7 18335423478158743856
10906281 52 18188792603109969072
10967382 1 18409448107030876242
11471102 20 18335701667274521508
11578080 2 17772720897980553625
11806522 49 18409728465294783124
12107183 9 17552088298861221011
12236239 1 18060702796871726891
12251169 10 18202285801305544929
12553582 1 18410847763557349367
12596602 18 17346600806742434211
13140716 1 18192713564769663824
13167823 11 18202283615146378119
13544653 18 18260269629090681181
13583140 156 13614516355500037397
13760787 5 18260552263629765420
13862211 1 18408599271412080386
14251717 144 18410009961598910014
14386348 63 17603872212721729251
14576447 43 18270108140936046207
14787075 74 18342457084380996592
14790565 3 18338806727046375516
14863182 85 18410020922893825390
15196674 1 18337671910733944744
15375462 189 18343301457296514067
16945 1 18407760348155544076
17349148 13 18040434391135732216
17357779 13 18041547105609261605
17492 89 18192145993136896826
1813 80 18114758061268831253
200 152 18412539920827280845
20645477 70 18187643634659284647
21267235 1 18411990173329267742
21421861 104 18043529404387822042
21641784 216 17895208670667956340
221490 88 18192997011326741294
2255824 54 18338239391524701972
23402539 116 18335697243315768836
23559900 14 18338508754989134545
26918003 58 17821731645456094129
2748010 2 18121493558079291756
2871803 45 18335136466911354350
33824 294 18407759227222165346
34797466 226 16128102268350013608
34934 24 18338514132425053153
474229 33 18408039637284129410
5104073 3 18265891363804234208
5283173 99 17896867778027329541
5486654 2 18409171047544309654
602551 16 15697706120963451447
7495541 125 16516260646163170964
83771 10 18411135822808757965
9709674 26 18335146336582982170

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
10.2
2.16
0.83
0.98
0.22
0.03
1.68
0.64
-0.86
-0.13
0.77
0.05
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.977

> <PUBCHEM_SHAPE_VOLUME>
201.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$