69200760
  -OEChem-04182402323D

 52 54  0     1  0  0  0  0  0999 V2000
    0.9982    2.2928   -1.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840    1.5538   -0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -3.9858   -1.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309    0.9064    0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   -2.0795    1.7290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.0569    1.3038 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    0.5903    0.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -0.6920    1.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0783    0.1449    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465   -2.5917    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.2979    3.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    1.0731   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    1.5850   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    1.4624   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -4.0434    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    0.7293    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471    1.6205    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    0.6871   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.0862   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -4.6332   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236    1.7822    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    0.8488   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    1.3964   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    1.9562   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    1.2057   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -6.0780   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846    1.4729    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1563    0.9504    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -0.5813    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -2.6514    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -2.0032   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -2.5295    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -0.4908    3.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    0.7698    3.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -0.8554    4.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -4.1175    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -4.6604    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    1.9529    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289    0.2479   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    2.6739   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    2.2419    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566    0.5436   -2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    2.4293   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881    1.0738    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -6.7009   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -6.1963   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -6.3921   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577    0.7812    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755    2.4709    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8019    0.8854    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0806   -0.0420   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6314    1.6048   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 24  2  0  0  0  0
 19 40  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69200760

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.27
12 0.12
13 0.54
14 0.09
15 0.06
16 0.49
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.45
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 0.16
26 0.06
27 0.28
3 -0.57
30 0.36
38 0.15
39 0.15
4 -0.24
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.9
6 -0.63
7 -0.62
8 0.33
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
1 7 acceptor
6 12 17 18 21 22 23 rings
6 4 6 9 13 14 16 rings
6 7 14 16 19 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
24

> <PUBCHEM_CONFORMER_ID>
041FEB7800000002

> <PUBCHEM_MMFF94_ENERGY>
90.1251

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 15676593625031941872
11115154 58 17256239870513727327
11421498 54 18271526382287565705
11456790 92 10663823018855677367
11488393 25 18192445073390133179
12236239 1 18410011014040561957
12788726 201 17976253857302906110
13140716 1 17458910474335326880
13540713 5 17752200858879909884
1361 2 18196658389574577958
14251757 5 18050561047551583823
14863182 85 18269545070691554315
15131766 46 13553191206847328166
15664445 248 17540243251610672139
17980427 26 17338205898051667898
1813 80 17402894419253100571
18681886 176 18335135448904430857
20602899 9 18272663346003197602
20771845 140 18341883066101493155
21197605 99 17532107144922530073
21344244 181 18271259243779566774
21344244 246 18196381308054180838
21365058 27 18341621425289237719
21716022 299 17343230627409810578
22620623 9 18124321764221653142
23419403 2 17612358140348941690
23559900 14 17762613998366940101
27425 322 17844785148848466529
335352 9 17530688706578151020
38695281 34 18335695014248971461
4017518 198 18340779165645518382
59554788 248 18044406960880122729
6438718 38 18042982054182568912
6669772 16 18040999506164497954

> <PUBCHEM_SHAPE_MULTIPOLES>
538.69
10.23
5.6
2.08
9.63
15.52
1.25
-12.19
-1.32
-0.22
-3.48
-0.51
0.52
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1145.806

> <PUBCHEM_SHAPE_VOLUME>
298.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$