68119063
  -OEChem-04232415453D

 47 49  0     1  0  0  0  0  0999 V2000
   -2.6702    1.8914    0.8146 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -1.3704   -1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    2.3477   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080   -1.7681   -0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    1.5417   -1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655   -2.4055    0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -1.0379   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -0.5965    0.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -0.3577    0.7469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.3773    1.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4259    0.2338    0.1432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6936   -0.3478   -0.2582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2064    0.8776    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -0.7682   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149    0.5461    1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    1.6979   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    1.4279   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606   -1.6132   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -0.9517   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.4869    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204    3.4978   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -0.8652    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804   -1.4426   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    0.2881    1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205   -0.8667   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    0.8641    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    0.2867    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    0.0229    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -0.1411   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7490   -0.0162    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.0561    2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601    1.4566    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    1.9986   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004    1.1148   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    2.6069    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -0.3275    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9228   -2.5937   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -2.5719    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -1.3623    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    4.1425   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    4.0536   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    3.1960   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -2.3401   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907    0.7482    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751   -1.3159   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890    1.7625    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850    0.7353   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68119063

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
15
23
17
31
47
43
42
41
46
18
38
32
14
28
13
7
24
44
37
45
25
35
39
30
20
22
36
3
4
26
9
34
5
12
8
2
40
16
29
19
10
21
11
33
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.45
10 0.44
11 0.33
12 0.36
13 0.23
14 0.58
17 0.67
18 0.66
19 0.57
2 -0.57
20 0.2
21 0.28
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.43
36 0.37
37 0.5
4 -0.65
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.57
7 -0.57
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 13 15 16 hydrophobe
3 4 6 18 anion
6 22 23 24 25 26 27 rings
7 1 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
040F6A1700000001

> <PUBCHEM_MMFF94_ENERGY>
71.1093

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.805

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17894352168631944688
11045977 3 18202560683365142306
12236239 1 18413388731167149746
12516196 113 18334013886908567624
12596602 18 17846500356959247946
13140716 1 18342185483771398601
13782708 43 17775291517590586126
14787075 74 17894914031768859144
14840074 17 18412827975894583236
14955137 171 18272375299594797840
15183329 4 11167943546086031178
15849732 13 18272084989928303981
15927050 60 17617665796988922116
17349148 13 16443354139455531086
17844677 252 17917714612783531282
17980427 23 18202005426120413941
1813 80 18113333124638849348
18222031 100 18335414686439881298
19784866 170 18343022151357694830
200 152 16370728110532488530
20567600 75 16845579681924871996
21033648 29 17631999897408082395
23402539 116 18335419049799846690
23557571 272 18338802191739635556
23559900 14 18341323466117320985
23622692 118 18269270322103276839
24771293 8 18337106873965202464
249057 3 18333728027598552941
25147074 1 18270691977832158545
34797466 226 17346884442293552432
3633792 109 18337656608266610015
67856867 119 18340486793782687817

> <PUBCHEM_SHAPE_MULTIPOLES>
514.32
14.77
2.51
1.36
13.42
1.33
-0.05
-3.09
2.44
-1.39
-0.59
-0.44
0.13
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.788

> <PUBCHEM_SHAPE_VOLUME>
291.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$