68283444
  -OEChem-05032421003D

 45 47  0     0  0  0  0  0  0999 V2000
    2.2376   -2.0253   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -1.1747    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578    2.1848   -0.5975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    0.4865   -0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    0.4828    1.1594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -2.9841    0.2636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    2.1222   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    1.8053   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    1.2116   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    1.6656    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    3.2350    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -0.7587   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    2.9430    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.0230   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -1.6383    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    0.8494    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236   -0.8181    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.8158   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -0.3884    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -0.9828   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -1.2340    2.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -3.1495   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -0.9936    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    3.1027   -2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    1.4011   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    1.7494   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    2.5612   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    4.1009    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    3.5811    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -0.3619   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    1.1767    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -0.3716   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -0.7532   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868   -2.0270   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -1.8643    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -0.3753    3.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938   -1.8066    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -3.5644    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -3.4983   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -4.0387   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -3.0212   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -3.2941    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -1.2042   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5652    0.0255    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222   -1.6942    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 40  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
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68283444

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
11 -0.3
12 -0.33
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.11
18 0.08
19 0.08
2 -0.36
20 0.18
21 0.18
22 0.28
23 0.28
28 0.15
29 0.15
3 0.05
30 0.15
31 0.15
38 0.4
39 0.4
4 0.31
5 -0.71
6 -0.88
7 0.26
8 0.26
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0411EC3400000002

> <PUBCHEM_MMFF94_ENERGY>
58.5074

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18057024840599131004
10675989 125 17038363412449652356
10906281 52 18127695928704789156
11578080 2 16195032861759890581
11582403 64 15668356982133760973
12156800 1 15523856603746284747
12363563 72 18261106413226663611
12553582 1 18341063942486104478
12596599 1 17418097645623625446
12633257 1 18342471351914136051
12714826 92 18188224103810810133
12788726 201 17979623546877863368
128993 33 12246586516038777465
13140716 1 18342735230410042568
14081887 123 18196924483951030938
14713325 29 10447345701358068724
15664445 248 14277417628641343871
17357779 13 18337374011522693868
18981168 100 12247142825999392809
19591789 44 18123746719725215964
19930381 70 17909539567948672479
2748010 2 18198031808251334636
35225 105 16121364147535743672
3797600 57 16625197110317032363
568465 68 18272644654142144280
81228 2 18120661218950227880
8809292 202 18264197037412482044

> <PUBCHEM_SHAPE_MULTIPOLES>
441.67
6.65
3.6
1.83
4.28
0.68
0.59
-4.1
1
0.16
-0.18
-1.81
-0.45
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
949.54

> <PUBCHEM_SHAPE_VOLUME>
248

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$