65585
  -OEChem-10101914463D

 47 48  0     0  0  0  0  0  0999 V2000
    0.9207   -0.8833   -0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423   -1.5300    1.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    1.8520    0.3791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.3457   -0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    1.2071   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    1.5768   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    3.2938    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -0.2976   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039    2.1884    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    3.5986    1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -2.1672   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -2.4618    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -3.1722   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -3.7753    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.4206    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -4.4857   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -4.7872    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    0.8107   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    0.9617    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    1.7638   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    2.1003    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    2.9027   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813    3.0708   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    1.3550    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    1.6095   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    1.9297   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    0.5061   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    3.7660    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615    3.7772   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032   -0.5714   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -0.7077    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462    3.2740    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    1.9551    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944    1.7812   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    3.4228    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289    3.0205    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    4.6590    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -2.9548   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -4.0339    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972   -5.2741   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -5.8103    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463   -0.3832   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    0.2583    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    1.6431   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    2.2327    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    3.6588   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    3.9576   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 42  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  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
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65585

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
11
29
18
42
31
20
34
64
59
60
14
33
47
30
24
21
39
49
3
27
15
37
57
61
28
19
56
9
7
50
2
54
45
16
38
55
40
5
58
35
53
44
23
51
43
32
46
17
36
22
41
26
63
4
52
13
6
25
12
8
10
62

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
11 0.08
12 0.09
13 -0.15
14 -0.15
15 0.54
16 -0.15
17 -0.15
18 0.12
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.81
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 0.27
6 0.27
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
6 11 12 13 14 16 17 rings
6 18 19 20 21 22 23 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>
2

> <PUBCHEM_CONFORMER_ID>
0001003100000001

> <PUBCHEM_MMFF94_ENERGY>
71.2845

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18121534364315930413
12107183 9 18335409176656282480
12769317 202 18266173924890815860
12788726 201 18052234469905086103
13004483 165 17617931878132891818
13134695 92 17545031607348494487
13140716 1 18337393738408029010
138480 1 17762336916313474724
14466204 15 18338789014764043282
15081414 286 17764029069214884662
15230672 131 18334864905805996206
15326921 28 18266156436412520240
16719943 64 18411697678242078616
18785283 64 18190468155466433634
19930381 70 18339081476267727241
21041028 32 17258218463103710669
23559900 14 17758954827938210601
23845131 108 18408888438806931323
283562 15 18267858557599779231
3091708 16 9408580918194981286
3187 122 17042864258453866272
4409770 3 18193268813751933524
474 4 18268138765239065657
508706 21 18268718388587859412
57124632 79 18266452114138482201
7471813 234 17405406829187129845
90316 7 17616820271919473106
9981440 41 18409442596413567865

> <PUBCHEM_SHAPE_MULTIPOLES>
451.63
7.55
7.16
1.1
5.01
2.44
0.02
-8.29
-0.7
-8.64
1.51
0.63
-0.28
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.854

> <PUBCHEM_SHAPE_VOLUME>
257.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$