53301705
  -OEChem-04162415213D

 32 33  0     0  0  0  0  0  0999 V2000
    0.1999    1.7816   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   -1.1170   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -2.6651    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150    1.0747    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    0.4666   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    0.5599    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    1.8299    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.1970   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -0.3254   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   -1.1199    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    3.1744    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    1.2538   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    0.2402    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894   -1.3801    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    0.9937   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   -0.3233    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6713   -1.5636   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6935   -3.0773   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -1.4064   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -1.9605    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    3.3184    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    3.9538    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    3.3205   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    2.2929   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    1.8162   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.5125    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774   -1.1847    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780   -1.1824   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730   -3.4690   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723   -3.4713    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203   -3.4534   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105   -2.6592    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301705

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.28
10 -0.15
11 0.18
12 -0.15
13 0.81
14 0.08
15 -0.15
16 -0.15
17 0.28
19 0.15
2 -0.43
20 0.15
24 0.15
25 0.15
26 0.15
3 -0.53
32 0.45
4 -0.57
5 0.09
6 -0.09
7 -0.04
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 donor
1 4 acceptor
5 1 5 6 7 9 rings
6 8 10 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
032D51C900000001

> <PUBCHEM_MMFF94_ENERGY>
28.4208

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340487772592074223
108634 29 17969511570397375994
11045515 52 18113898277847456645
11806522 49 18335139812711872940
12032990 46 18410856598637471057
12403259 226 18411413995246158168
12916754 54 18341054034212804344
13167823 11 18411417314886450422
13255334 9 18340210704478831542
13544653 18 18334863856794459459
13955234 65 17549546658028179921
14576447 43 18338236093063593742
14787075 74 18188491418391096144
15042514 8 18410860919859991057
15196674 1 18410575084679143526
15352361 1 18338234976736340315
17492 89 18411136892614895486
19141452 34 18411423873971268545
200 152 18413386535927113065
20261772 1 17917428786588692654
20281475 54 18411704283194755089
20286276 3 18268435637953003380
20645477 70 18409728431088447838
21065198 57 18267021661478252552
21267235 1 18338806705180765646
221490 88 18409169951852746032
22950370 63 18411143575588652723
23402539 116 18334570248234567788
23558518 356 18262246508063879024
23559900 14 18339355267441923904
2871803 45 18260824903806000466
314194 84 18195812001601512411
3421961 26 18196371653003778145
4214541 1 18266741285965657888
46194498 28 17242723436929201991
5104073 3 18271804588629925834
5283173 99 18187632571483374941
53777708 50 18338244760756288576
633830 44 16733275563995104580
77779 3 18411137996320737544
7970288 3 18268144447771884151
9709674 26 18335146384059588114

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
10.43
3.02
0.6
1.06
0.22
0
7.45
0
2.27
0
-0.02
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.546

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$