132317707
  -OEChem-06192423303D

 33 34  0     0  0  0  0  0  0999 V2000
   -1.9303    2.5325   -0.2584 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -1.4815    0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    0.8084   -0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -0.2142   -0.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283   -0.7153    0.0663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    0.1837    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -1.5660   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -0.1126    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -1.7695   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    0.3546   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -0.4629    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    1.7372   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.1022   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    2.3024   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    1.4849   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -0.3307    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -1.5083    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1120   -1.3449    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    1.2451    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -0.3932    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -2.3012    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -1.7311   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026    0.0717    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532    0.5307   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -1.1365   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   -2.8109   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -1.5414    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    3.3792   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.9967   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -1.7107    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -2.5023    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641   -2.2086    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -0.3704    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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>
132317707

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
10
4
3
6
11
7
9
1
12
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.19
10 0.1
11 -0.15
12 0.19
13 0.12
14 -0.15
15 -0.15
16 0.62
17 -0.14
18 -0.3
2 -0.56
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
4 -0.84
5 -0.55
6 0.37
7 0.37
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
6 10 11 12 13 14 15 rings
6 2 4 6 7 8 9 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>
4

> <PUBCHEM_CONFORMER_ID>
07E3020B00000002

> <PUBCHEM_MMFF94_ENERGY>
60.0999

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18413670209963892163
11806522 49 18335701680312553596
12032990 46 18409166602084327048
12236239 1 18272373105161837323
12251169 10 18202569492511747601
12553582 1 18335126596776146330
12916754 54 18412827950377811392
13288520 33 18410294692092168326
13544653 18 18333454261291533836
13551218 46 18271247123134223046
13583140 156 14333402346302001767
13740256 8 18335424598892363914
13760787 5 18186808005959260156
13862211 1 18409445890733189298
14115302 16 17386297587310063554
15042514 8 18266741277312419820
15196674 1 18409729556322289596
15442244 35 18341335603947937665
17492 89 18051129499959627319
17804303 29 18272934924868901201
1813 80 18187658993536123900
18186145 218 16950838219559593809
18222031 100 18341036510472137831
19141452 34 18202003222506700919
19784866 140 17967247585412636547
200 152 18040434378208677714
20281475 54 18412826919084643340
21267235 1 18409456881454026114
21339142 126 18410573955487788693
21426921 1 18264767671210153948
221490 88 17901671788862500491
22950370 63 18410859875665947382
2297311 6 18271816666579102006
23175994 123 17676211299048060133
23402539 116 18408881815371378622
23557571 272 18272095942263505780
23559900 14 18411127031559504760
25147074 1 18263663830324220812
2871803 45 18186795877193376602
314194 84 18338801220586734458
3286 77 17632009857421248305
335352 9 18410292489475604821
351380 3 18334574633765844962
4214541 1 18339642235592128824
4463277 17 18408888434084793224
465052 167 18340494468493626551
4990 188 12540686020602991544
5104073 3 18058458767202598059
76465 3 18412541050219173943
7970288 3 18410007775355925251
83771 10 18410292518849233544
8863177 126 17679598984742281419

> <PUBCHEM_SHAPE_MULTIPOLES>
341.46
11.19
2.23
0.76
9
0.92
0.04
-7.67
1.3
-0.54
-0.39
-0.54
-0.09
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.024

> <PUBCHEM_SHAPE_VOLUME>
192.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
