53299658
  -OEChem-05032420363D

 35 38  0     1  0  0  0  0  0999 V2000
   -0.6176   -1.6114    0.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    0.4594    0.6383 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0323    1.4575    0.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    2.3875    0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    2.6327    0.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    1.2180   -0.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -1.5232    0.5454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -0.9245    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -1.5537   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -1.0259    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -1.1048   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865   -0.7597   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    1.0495    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737    0.4841    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -0.9657    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    0.6266   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -0.8249    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    1.3650   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -1.4323    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    0.7202   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356   -0.6745   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -1.4363    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -2.6484   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180   -1.3148   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333   -0.3876    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702   -2.0575    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -0.2166   -2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014   -1.8856   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301   -1.3774   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771    0.2807   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    1.5098    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    2.4153   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148   -2.4808    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068    1.2493   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294   -1.1065   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299658

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
13 0.27
14 0.19
15 0.77
16 0.44
17 0.44
18 -0.14
19 -0.14
2 -0.49
20 -0.15
21 -0.15
3 -0.29
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.17
5 -0.06
6 -0.62
7 -0.66
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
5 2 3 4 5 13 rings
5 8 9 10 11 12 rings
6 16 17 18 19 20 21 rings
6 6 7 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
032D49CA00000002

> <PUBCHEM_MMFF94_ENERGY>
124.1978

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.692

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339074891797597058
10616163 171 18341052925947978014
11045515 52 18114176484438100277
11046707 91 17846497058345359615
11578080 2 17631430372123728609
12236239 1 18202288034941967475
12403260 363 18407755946151799272
12403814 3 18201444679347844299
12553582 1 18270391802040359283
12788726 201 18341040814588258729
128620 24 18408603690664168814
13167823 11 18412266116873157494
13224815 77 18410570695544145200
14251751 93 18341613659692681676
15196674 1 18408609132609278920
15442244 35 18191024509036014098
15536298 74 18411703179968116424
16752209 62 18270666602537632751
16945 1 18338793541116221835
17349148 13 18187358848790329106
17492 89 18338801104797229898
18186145 218 17531248353115938482
19784866 140 18408879663988551531
19862831 5 18186792599790477343
200 152 18412259557983381830
20300324 65 18343302578166914081
21267235 1 18337402590509738442
21501502 16 18337108969322972440
21634736 98 18340200916115982060
21637258 2 16343413008010081071
21709351 56 18334014952619782540
23402539 116 18409729552006022028
23402655 69 18410291380740928972
23557571 272 17918277532645703440
23559900 14 18265614480264035488
25147074 1 18264480689953170075
2871803 45 18335698355854736278
335352 9 18047194042873953494
34934 24 18262800636428891497
4028521 119 18187359943511201823
4214541 1 18339083696586094168
474 4 17386579084515907044
5104073 3 18409452453796269648
559249 180 18266737987747318158
57096353 35 18408610287876328036
602551 16 16415473904661718342
603831 33 18410565197738326662
633830 44 17749963163273970930
90525 40 18272367525598542655
9709674 26 18338809939834562374
9981440 41 17397830567270882744

> <PUBCHEM_SHAPE_MULTIPOLES>
396.41
9.39
2.16
1
5.73
1.04
-0.28
-1.63
-2.22
-0.79
0.07
-0.74
-0.31
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.611

> <PUBCHEM_SHAPE_VOLUME>
207.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$