69873234
  -OEChem-04252400243D

 52 54  0     0  0  0  0  0  0999 V2000
   -2.3028   -1.6581   -0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    1.0033   -0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -2.1151    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6709    1.9360   -0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    0.0747    0.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314   -0.7887    0.3739 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861   -0.5051   -0.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466    1.7795    0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -1.3371   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504    0.8495    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -1.4755   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    0.6336    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    0.4706   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -0.1318   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135    1.2094   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    2.1187    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -1.0713   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    1.5882   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -0.7024   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    0.6287   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.7156    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    2.1362    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -3.1938    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651    1.9904    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125   -2.5012    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0458    1.7769   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792   -1.7911   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   -1.8918    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226    0.5448    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    1.9260    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -2.5377   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029   -1.0776   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0661    1.0957   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685    1.1309    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1984   -0.8951    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    3.1777    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -2.1151   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823    2.6425   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -3.5363   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664   -2.3622    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    2.2204    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    3.0356   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -4.0243    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1597   -3.5283   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682    2.8419    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    1.0618    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5945   -1.6417    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420   -3.3181    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3810   -2.8015   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2079    0.8406    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4011    2.6237    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6154    1.7425   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69873234

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
10
7
2
4
11
8
9
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.37
11 0.27
12 0.27
13 0.72
14 0.31
16 0.16
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.28
22 0.28
23 0.28
24 0.28
25 0.28
26 0.28
3 -0.56
35 0.36
36 0.15
37 0.15
38 0.15
4 -0.56
5 -0.84
6 -0.9
7 -0.62
8 -0.62
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
1 8 acceptor
4 5 7 8 13 cation
6 14 15 17 18 19 20 rings
6 5 6 9 10 11 12 rings
6 7 8 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CONFORMER_ID>
042A2E5200000001

> <PUBCHEM_MMFF94_ENERGY>
89.0427

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18337674246943576436
100830 39 18410012113731096105
10319926 262 18341039791948199090
11973863 73 17603855668623841058
12616971 3 17385729101829399108
12760667 363 18339640161170904447
13140716 1 18412824715603227904
14251764 18 18131066009158283788
14866123 147 18408887352143814915
15021287 119 17385449829970685165
15042514 8 18410013247533838509
15131766 46 16517966031948687108
15196674 1 18412823608281874212
15537594 2 17749387023439112650
15849732 13 18113902619821808181
15927050 60 18338511933529203727
19141452 34 18411697673677891132
21033648 29 17631150014228469426
21236236 1 18411981377758439495
21267235 1 18410296952015196798
22182313 1 17774182148421645487
23522609 53 17896344496360322564
23559900 14 18271799117490696256
25147074 1 17968950802176070972
335352 9 18412543189097375284
350125 39 18339928237095188773
4073 2 18410011053206340626
4325135 7 11458435613482657480
5104073 3 18341040883555642624
559249 180 18409728456546839779
59755656 520 18334008364086988327

> <PUBCHEM_SHAPE_MULTIPOLES>
491.67
18.04
3.22
0.79
9.93
1.51
-0.04
1.11
-2.99
-5.97
-0.39
-0.11
0.06
1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1026.372

> <PUBCHEM_SHAPE_VOLUME>
278.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$