57291394
  -OEChem-05032420193D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.9933    1.3406    2.0860 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -1.2753   -0.3040 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7328   -1.6922    0.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    1.6824    0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -2.5067    2.3931 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -0.0283    0.8070 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -2.1128   -1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -0.2606   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -1.4704   -2.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    1.0828    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -0.6337    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    1.5323   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -2.2949   -3.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    2.0069    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -1.6318    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -2.2241    1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    0.3671    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    1.6449    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    1.8526   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -2.1398    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    2.0777    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    2.2854   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    2.3980   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -3.0990   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -2.3164   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -0.4844   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322   -1.3129   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -1.6767    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -2.4285   -4.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -1.7939   -4.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.2840   -3.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    3.0716    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851   -1.2467   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -2.3828    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    1.7827   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -2.2590    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    2.1643    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253    2.5368   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521    2.7349   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -0.9506    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974    0.7061    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  2  0  0  0  0
  5 16  2  0  0  0  0
  5 20  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57291394

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
6
25
11
38
7
35
39
13
20
21
10
36
15
27
41
19
33
12
29
37
30
26
24
34
16
18
31
40
9
14
17
28
22
5
23
8
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
11 -0.15
14 0.16
15 -0.3
16 0.04
17 0.41
18 0.19
19 -0.15
2 -0.63
20 0.08
21 -0.15
22 -0.15
23 -0.15
28 0.15
3 0.46
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.4
41 0.4
5 -0.57
6 -0.9
7 0.37
8 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 hydrophobe
1 6 donor
3 3 5 16 cation
3 4 6 17 cation
5 3 5 15 16 20 rings
6 12 18 19 21 22 23 rings
6 4 8 10 11 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
036A328200000001

> <PUBCHEM_MMFF94_ENERGY>
73.4785

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18121238707409832497
1100329 8 17610885803853161850
11578080 2 16978777806005564120
12422481 6 18267325230046010859
12730499 353 17609768709315467693
13132413 78 16898505004724884905
13134695 92 17763183935941943315
13149001 5 17692567453233510991
14817 1 15324388886350216607
16945 1 18051425259395424488
17357779 13 18266730471348536135
17876694 64 16733275637336421095
20600515 1 18046930430307842851
22182313 1 18129959905372497310
23419403 2 17626989354153376942
23559900 14 18265896861911154450
2748010 2 18272663324528237388
298252 57 17843938417377815630
3052486 1 17679617560422425723
3380486 77 17899721216585570907
394222 165 17619026613688599253
404807 14 15189662166920787774
4340502 62 18268436729165522985
497634 4 17386285502263596982
5262128 65 17123102803444664141
5845 1 14870737677494919179
6992083 37 17411629390458458694
81228 2 18114749342458794393

> <PUBCHEM_SHAPE_MULTIPOLES>
441.15
4.77
3.62
2.76
4.15
0.94
2.51
-2.74
-1.64
-2.06
0.2
-0.84
2.79
1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.057

> <PUBCHEM_SHAPE_VOLUME>
244.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$