59392532
  -OEChem-05072416123D

 67 69  0     1  0  0  0  0  0999 V2000
    0.6391    1.8646    2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    3.4952    1.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    3.9747   -0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -2.8998   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416   -0.7451    0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043   -2.6347    1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -3.7939    1.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.1906   -0.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -3.0883    0.1899 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -1.1876   -1.5579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3699   -0.4010   -2.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    1.1204   -2.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -0.7753   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190    1.7698   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    1.5305   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241    0.6349   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    2.1118    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    2.5959   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -1.7503   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -2.0591   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530    1.2643    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -1.8183   -0.0448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0309    2.9331    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    3.1760   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -1.6710    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -0.7909   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    0.7491    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -0.5016    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -0.5314    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    0.7488    2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -3.9716    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    4.7771    2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    3.3411   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576   -5.2117    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6723   -1.0651   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -2.2310   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -0.6069   -3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.7984   -3.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    1.5581   -3.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    1.3627   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -0.5338    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916    2.7843   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -2.7770   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    2.3306    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -1.4516    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    0.1534   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -1.1295   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567    1.5248    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -3.3734   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517   -1.4284    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149   -0.1935    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705    0.2493   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    0.7206    3.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -0.1867    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    0.8468    2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    4.7301    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    5.5147    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    5.0879    3.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749    4.1139   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    2.8097    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632    2.6474   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -5.6813    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -5.9235    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727   -4.9483    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399   -1.9664   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -0.2309   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286   -1.2657   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 30  1  0  0  0  0
  2 23  1  0  0  0  0
  2 32  1  0  0  0  0
  3 24  1  0  0  0  0
  3 33  1  0  0  0  0
  4 20  2  0  0  0  0
  5 28  1  0  0  0  0
  5 35  1  0  0  0  0
  6 25  2  0  0  0  0
  7 31  2  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 41  1  0  0  0  0
  9 22  1  0  0  0  0
  9 31  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 42  1  0  0  0  0
 19 25  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 21 27  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 34  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59392532

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
44
26
75
87
45
63
65
74
80
28
12
67
18
53
25
56
79
51
84
14
60
43
6
19
81
2
16
32
33
49
62
78
36
40
13
46
15
61
3
5
41
73
57
24
66
35
76
11
72
86
22
9
64
10
47
20
58
38
23
71
7
70
29
17
83
4
21
82
69
48
37
68
85
77
30
39
59
27
8
50
31
34
54
42
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.36
10 0.44
12 0.14
13 -0.14
14 -0.14
15 0.03
16 -0.03
17 0.08
18 -0.15
19 -0.14
2 -0.36
20 0.57
21 -0.15
22 0.36
23 0.08
24 0.08
25 0.54
27 -0.15
28 0.09
3 -0.36
30 0.28
31 0.57
32 0.28
33 0.28
34 0.06
35 0.28
4 -0.57
41 0.37
42 0.15
43 0.15
44 0.15
48 0.15
49 0.37
5 -0.36
6 -0.57
7 -0.57
8 -0.73
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 29 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 14 15 17 18 23 24 rings
7 10 11 12 13 14 15 16 rings
7 13 16 19 21 25 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
038A421400000001

> <PUBCHEM_MMFF94_ENERGY>
143.9806

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.006

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17268882720660788344
11370993 70 17907574731705634893
11421498 54 17974297817500524700
11456790 92 18336840783919796155
12293681 4 18409451401345054747
12422481 6 18122932849181547633
12788726 201 18339913827638368002
13135754 10 18270414814849723558
13583140 156 17979353393767475031
14787075 74 17771322198503579309
14955137 171 17695934475881716302
15131766 46 15552168230093795506
17980427 23 14476413710550526634
20587220 17 16694450525299787057
20600515 1 18338528499037911311
22182313 1 17417259728186099726
23559900 14 17682390700663264015
35225 105 17831541363940549797
3552219 110 18262815085189336308
4058900 60 17620196430068794092
4340502 62 17910391689270801413
4409770 3 18341322306454798645
4616759 239 18263906844285021250
469060 322 16951129465370671062
57527452 28 17895761678083270697

> <PUBCHEM_SHAPE_MULTIPOLES>
669.24
9.25
6.34
2.35
10.23
0.11
0.18
8.17
-1.89
-9.53
-3.36
-0.42
-0.77
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1412.283

> <PUBCHEM_SHAPE_VOLUME>
371.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$