20395314
  -OEChem-05092413283D

 31 32  0     1  0  0  0  0  0999 V2000
   -5.3132    0.5100    0.2290 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6029   -0.5403   -0.3134 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.5550    2.8976    0.7520 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -0.5100    0.3583 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7150    0.8088   -0.3435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708   -1.2338    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    0.8728   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -1.3321   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -0.7767    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -0.8729   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    1.9755    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -1.4383    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    0.1202   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -1.0108    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    0.5478   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.0177    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -0.3224    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    0.7747   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -1.1197    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -2.3046    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    1.4632   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.3128    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -2.3891   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -1.3209   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317   -1.8431   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2272   -0.4470    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597   -0.2492   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -2.2108    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707    0.5651   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -1.4598    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    1.3214   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  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
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20395314

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.14
11 0.36
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
2 -0.81
28 0.15
29 0.15
3 -0.56
30 0.15
31 0.15
5 0.2
6 0.27
7 0.27
8 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 3 acceptor
5 2 4 5 6 7 rings
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0137353200000001

> <PUBCHEM_MMFF94_ENERGY>
36.8849

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409162208311476482
10366900 7 17822288011551990627
104564 63 18200033911150236840
11471102 20 18411135857141966772
12011746 2 18187642488483187741
12236239 1 17203607073329845847
12251169 10 18040719173290164239
124424 183 18407758140225907807
12507557 5 18343022216061461107
12507560 18 18260269624769444539
12633257 1 18337967743976282651
13134695 92 18130782391214438384
14115302 16 18041288728623471780
15048467 5 17675930906392506894
15196674 1 18336548312560288165
15238133 3 18338813216678448493
15295992 7 18340209691166704153
15653759 3 17821444681463738599
15775835 57 18336549425067613791
17802600 8 18408317804935373733
17804303 29 18260553350509542839
18522853 276 18341612603004269080
200 152 18131063862164973431
20233049 118 18407758131931346468
20671657 1 18196653114584306157
21267235 1 18337399257604476182
21618674 57 18113054913599413355
23175994 123 18412831265517537964
23402539 116 17989198231254478766
23559900 14 17894628201568794023
3286 77 18338797948095623775
5104073 3 18261111927869584065
6438718 38 17631171870958894281
74978 22 18128813221359312351
7832392 63 18200025282560588350
81228 2 18198352745329350424
8809292 202 18113622312880763122

> <PUBCHEM_SHAPE_MULTIPOLES>
321.18
8.83
1.92
0.93
1.56
1.2
0.07
-0.77
-0.45
-0.7
-0.52
0.39
0.03
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.233

> <PUBCHEM_SHAPE_VOLUME>
185.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$