9578137
  -OEChem-04252413183D

 33 34  0     0  0  0  0  0  0999 V2000
   -5.7964    0.8850   -0.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.4540    0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -0.5944    0.5487 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    0.1784   -0.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -1.2600    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -0.2453    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    0.3863    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.2469   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    1.5162    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -0.8169   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    1.4476    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -0.8854   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877   -0.8711   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    1.1794    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -2.7024    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492    0.5494   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    1.5480   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -1.0158   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    2.4631    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -1.7193   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608    2.3373    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -1.8322   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887   -1.5933   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    1.9803    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    1.2625    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -2.9990   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   -3.3637    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -2.8761    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346    2.5916   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839    1.0610   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286   -1.4458    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164   -0.7878   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -1.7665   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9578137

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.14
14 -0.14
15 0.14
16 0.54
17 -0.14
18 0.37
19 0.15
2 -0.46
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
29 0.15
3 -0.49
30 0.4
4 -0.87
5 -0.12
6 0.42
7 0.1
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 5 6 13 14 16 17 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0092269900000001

> <PUBCHEM_MMFF94_ENERGY>
70.9186

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 11746938685644912924
10680689 15 18261398883525315723
11315181 36 17704074001379209104
11405975 8 18412263960462056144
11796584 16 18408042914465930994
12236239 1 17167861967395472800
13668630 136 16702303455306428420
13760787 19 18187080654899873698
14251731 8 18411138026026578638
14251752 14 18041558044959256334
15183329 4 18335985272961296802
15196674 1 18339643446683196512
15242439 84 18413387644028623520
15788980 27 18333454248633485338
17834072 8 18411698772677692461
17870717 6 18342752809457750423
18186145 218 18041268950183158809
200 152 17418375791847778449
20374829 77 18411135835957209128
20645477 56 18333449833554720053
20645477 70 17918277523866170526
21065201 7 18335131046567499834
21267235 1 18336271227715491315
21709351 56 18410007771413223556
221357 26 18342734096428094909
221490 88 18268154343275229098
23402539 116 17749107803230509230
23402655 69 18409730659917693216
23557571 272 18412833494605753077
23559900 14 18342169011939036536
26918003 58 18131070441722262602
29717793 49 17489594446045789676
300161 21 18260542325307304026
3004659 81 18334016052405904750
32948 21 18335140890912266052
3545911 37 18408604755810802829
4028521 119 18259977163767654077
4073 2 18114466772940702026
4214541 1 18410856572677724257
4921388 177 17240771743307007251
5104073 3 18341895233712090712
542803 24 16515401876163557140
559249 180 18410008815011693962
58051976 100 18409445912049412991
59755656 215 18410294671023747886
59755656 520 16443066097257482883
633830 44 17386004039565055040
77779 3 18411138068981597832
9709674 26 18266178529048238899

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
13.6
1.89
0.73
7.34
0.65
0
0.31
3.26
-1.21
-0.13
0
-0.02
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.407

> <PUBCHEM_SHAPE_VOLUME>
195.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$