43518552
  -OEChem-04252408593D

 27 29  0     0  0  0  0  0  0999 V2000
    4.1483    2.1440   -1.5587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -1.9395   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -1.0268    0.3802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -1.9835   -0.5897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237   -0.7036   -0.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    2.1921    0.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -0.2789    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -0.7727   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    0.0409   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    1.3747    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    1.0557    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -0.6732    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    1.8480    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    0.4320   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -1.4303    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    0.7802   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -1.0821    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    0.0231    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -2.0251    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    1.5228    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    2.8713    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    1.0182   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -2.2932    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.6716    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    2.9645    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0500    1.8046   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150    0.2825   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  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 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43518552

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.1
11 -0.15
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 0.4
2 0.24
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.15
3 -0.6
4 -0.41
5 -0.41
6 -0.9
7 0.1
8 0.29
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
02980A5800000001

> <PUBCHEM_MMFF94_ENERGY>
65.2916

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409444773898702555
10498660 4 18202289095514241288
10616163 171 18343018891288015958
12107183 9 17832982754880815370
12173636 292 18128532674443911581
12236239 1 18334573525315733074
12403814 3 18113900408298622741
12553582 1 18057032739007617567
12616971 3 18260269620632784344
13167823 11 18408322181333273826
13583140 156 17314796187674562881
14386348 63 16271927116704874350
14739800 52 18125708227316183344
14790565 3 17913782621975687177
15342168 16 17458926914699483236
15669948 3 18272085011060346167
16752209 62 18201425987418362335
17492 89 18410576167254352810
17959699 21 18040708165120277245
1813 80 12678643982814522320
18186145 218 16805042908754309690
19050596 39 18335983095191163026
19433438 15 18335704918654526244
200 152 18335977640419478306
20279233 1 16200144370530231286
20300324 65 18343582962221912099
20645477 70 16298655097984221714
20715895 44 17903631878882592741
20871999 31 18272927233152004373
21033648 29 15574707010812469084
21267235 1 18411143536485898474
21709351 56 18259981544639363126
22079108 93 17313398807253793177
2255824 54 18040998415295532714
23402539 116 18271518728565438694
23402655 69 18408325467273119788
23557571 272 17846498136561401706
23559900 14 17916872288224568174
2838139 119 17387679515304115133
3082319 5 18408604773053884674
312423 11 18336275591143872578
4214541 1 18341610382743469402
4409770 3 16028450897016054246
474 4 17749957773211625980
495365 180 14707745382350987368
5104073 3 18409445873674088202
57096353 35 18338517551039614582
573450 72 18339913844807564202
633830 44 17821736009396113410
67856867 119 18336820987961724136
7615 1 18407757032488205928
77492 1 18334574629306970498
9709674 26 18341618092226265558
9971528 1 18261388907070686842
9981440 41 17612875207668237552

> <PUBCHEM_SHAPE_MULTIPOLES>
346.51
9.69
2.2
1.04
2.86
0.52
-0.12
1.53
-1.34
-0.54
-0.28
0.36
0.16
-2.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
749.818

> <PUBCHEM_SHAPE_VOLUME>
189.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$