1725587
  -OEChem-04192401593D

 39 41  0     0  0  0  0  0  0999 V2000
   -4.7358   -2.2766    0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    0.9398   -0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -0.4643    0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    0.3299   -0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    0.0188   -0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -0.4556    0.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    1.6161   -0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010    0.0023    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -1.2999   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279   -0.9894    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916   -2.2225   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    1.1349   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    2.4583    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    2.1537   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815    3.1205    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    1.4244   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.3273   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    0.0522    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    0.4689   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -1.7820    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -2.7398   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -3.8166   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    0.9874    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -0.2980    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -1.7177    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -1.2322   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536   -1.0919    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7510   -0.6517   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -1.8925   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057   -3.2377   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    2.9060    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    4.1734    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    3.3077   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    2.4693   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -1.7676    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -2.0600    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112   -2.5568   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -4.4812   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -4.0527    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  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 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1725587

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
14
41
20
17
43
33
19
36
8
27
38
7
42
40
34
26
39
28
24
4
3
25
23
10
15
11
32
16
35
2
13
44
22
18
29
5
21
37
9
12
30
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.28
11 0.28
12 0.22
13 -0.15
14 0.09
15 -0.15
16 0.12
17 -0.11
18 0.62
19 0.69
2 -0.28
20 0.44
21 -0.29
22 -0.3
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.37
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.82
6 -0.42
7 -0.54
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
5 2 12 13 14 15 rings
5 6 7 16 18 19 rings
6 1 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
001A549300000001

> <PUBCHEM_MMFF94_ENERGY>
44.6047

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.77

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412826863213054398
108634 29 17822583797175356106
11552529 35 17988922262747555905
12107183 9 17909840838228852801
12422481 6 18125181354945045513
12553582 1 18339630248116885631
12596602 18 17203050793328701939
13255334 9 18267587897092224350
13544653 18 18260834816985976601
13583140 156 17702359811523408040
13631057 29 18341895212353687544
14576447 43 18335138717621916904
14767858 380 18115882965366130284
14863182 85 18263365957304324628
15196674 1 18336546014742456272
15352361 1 18409728478179769427
15537594 2 18337686277236071563
17492 89 18337953372578450914
1813 80 17749400247485181053
19141452 34 18122063096175363592
20028762 73 18199466739507902846
20291156 8 18410008866609044321
21267235 1 18337117842414292880
21673915 165 18411418401702879026
221490 88 18265900147022948698
23379529 103 17982176608814849766
23559900 14 18267856203825819104
3004659 81 18113612412943923479
314194 84 18267305511909332219
3246872 21 18197209454594128375
3737641 26 18341059544476828250
46194498 28 17170102901516913005
463206 1 18265334099955378507
5104073 3 18268987596911360088
5309563 4 18193843871361139379
56633871 153 18342183211686628763
6823239 73 17843980156313571422
9709674 26 18261681384978293018

> <PUBCHEM_SHAPE_MULTIPOLES>
414.33
10.4
4
0.77
2.21
1.42
0.03
6.32
0.61
-0.54
-0.53
0.08
0.15
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.62

> <PUBCHEM_SHAPE_VOLUME>
229.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$