3244907
  -OEChem-05092423003D

 46 49  0     0  0  0  0  0  0999 V2000
    0.6154    2.1377   -0.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    1.8360    1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -1.2684    0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    0.5638   -0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    2.3590   -0.5938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -2.0517    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565   -2.3654   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490   -0.7799    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -1.3533   -1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    0.4786    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -0.1306   -1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    0.4704    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -0.7543    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    1.2811    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -1.6057    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    1.3502    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534    1.0116   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.8127    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    0.4816   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -1.3961    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    1.1726   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -0.6977    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    0.5793   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429   -0.5062   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1647   -1.9881   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310   -2.8959    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501   -2.4547   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -3.3497   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0966   -0.6437    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -0.9162    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264   -1.8459   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8263   -1.0453   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036    0.5487   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113    1.3493    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -0.4409   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    0.6111   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -0.4539    2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -1.3599    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067   -2.2307    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696   -2.2829    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -2.3968    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    2.1677   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    1.1688   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    0.4151    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341   -0.3162   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464   -1.1118   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3244907

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.02
10 0.3
11 0.3
12 -0.18
13 0.18
14 0.72
15 0.14
16 0.2
17 0.09
18 -0.14
19 0.05
2 -0.57
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.28
3 -0.36
4 -0.66
41 0.15
42 0.15
43 0.15
5 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 acceptor
5 1 5 12 16 17 rings
6 12 13 15 17 18 19 rings
6 18 19 20 21 22 23 rings
7 4 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0031836B00000001

> <PUBCHEM_MMFF94_ENERGY>
66.9796

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.636

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18040712563288582117
11370993 144 14620525518781863087
11578080 2 18126819743124746529
12166972 35 17385729114461015556
12236239 1 18413110558498167181
12553582 1 18337376206741579083
12633257 1 15410612640320220875
13167823 11 18413108355158591980
13288520 33 18412265021361286205
13583140 156 16343415099210813000
13862211 1 18113900421431035450
14466204 15 10015590497106535699
14573314 32 13334731306628375154
14576447 43 18334571360673412386
14767858 380 18113627806898042654
15238133 3 13470142838179404747
15537594 2 18410012113572925043
17349148 13 17967811643794466336
17780758 139 18060701676207029193
200 152 18260828172571446796
20028762 73 18411136939933466714
20775438 99 16687348165041287471
21054139 6 18334292076584002178
21150785 3 16515409594747477782
21267235 1 18335991916716573610
21709351 56 17967249784435957156
22393880 68 17968079924584261821
22950370 63 18411701010614058071
23402539 116 18260548892386230524
23522609 53 18120970276935297140
23559900 14 18130494323077761536
2838139 119 13767923516263620278
351380 3 18412544336080301327
397830 11 16987983008075197714
4015057 19 17676780863114590680
4098825 35 16081918236329651799
4325135 7 18333734615102646543
46194498 28 16878783966995660503
5104073 3 17775004634648247377
559249 180 18342174458637575477
59755656 520 16588026818259966874
602551 16 17060333063014675814
7495541 125 17489581286429330408
7970288 3 18270956976998564583

> <PUBCHEM_SHAPE_MULTIPOLES>
466.34
14
2.22
1.23
10.2
0.1
-0.14
-6.88
-1.63
-1.56
-0.09
-1.22
-0.14
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.075

> <PUBCHEM_SHAPE_VOLUME>
254.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$