6474640
  -OEChem-06042102463D

 61 63  0     1  0  0  0  0  0999 V2000
   -2.3415    2.2537   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    1.9228    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    3.3462    2.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    3.4363    2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    3.9191   -2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    3.4785   -2.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.8036   -1.9170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -0.2776    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338   -5.4635   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158   -4.1299   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5298   -4.5438    1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011   -2.3687   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    3.2026   -0.6805 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0091    2.5922   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    2.3564    0.7292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4641    4.4705    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    3.6403    1.5607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9062    4.2587    1.5955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8288    3.5388   -2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    1.0964   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    0.5776    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.2438   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    0.3239    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -0.9588   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -0.9351    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303   -1.9004   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003   -1.3139    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663   -3.2533   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7331   -1.4386    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -2.5557   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969   -0.4305    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051   -4.1447   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6721   -2.3299    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895   -2.9141   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7398   -0.7891    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081   -3.6830    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861   -2.0308   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    3.2824   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183    1.6740   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    1.5899    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    4.8012    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    5.2787   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.3636    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615    5.2189    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    4.1747    3.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    3.8751    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    4.1418   -3.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362    0.6318    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    1.1885    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -1.3067   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.7630    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850   -3.6177   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8340   -0.3918    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -3.2471   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    0.5376    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4509   -1.9565    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5064   -0.0935    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786   -5.5995   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996   -4.6056   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1443   -4.0476    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9459   -1.6361    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
  5 19  1  0  0  0  0
  5 47  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 32  1  0  0  0  0
  9 58  1  0  0  0  0
 10 34  1  0  0  0  0
 10 59  1  0  0  0  0
 11 36  1  0  0  0  0
 11 60  1  0  0  0  0
 12 37  1  0  0  0  0
 12 61  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 52  1  0  0  0  0
 29 33  2  0  0  0  0
 29 53  1  0  0  0  0
 30 34  1  0  0  0  0
 30 54  1  0  0  0  0
 31 35  2  0  0  0  0
 31 55  1  0  0  0  0
 32 36  2  0  0  0  0
 33 36  1  0  0  0  0
 33 56  1  0  0  0  0
 34 37  2  0  0  0  0
 35 37  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6474640

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
68
77
85
29
46
82
89
38
94
64
93
27
103
55
96
49
34
60
42
91
31
12
48
54
65
83
61
101
88
36
13
43
81
97
35
98
9
44
23
53
66
69
18
22
52
17
45
92
72
47
58
62
78
15
70
75
90
59
71
102
26
73
40
56
51
79
11
25
74
7
86
16
84
33
4
87
32
28
10
100
5
50
41
76
8
57
19
30
80
20
99
14
37
2
95
63
39
67
6
3
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.43
10 -0.53
11 -0.53
12 -0.53
13 0.34
15 0.28
17 0.28
18 0.28
19 0.66
2 -0.43
20 0.71
21 0.71
22 -0.14
23 -0.14
24 -0.18
25 -0.18
26 0.03
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 0.08
33 -0.15
34 0.08
35 -0.15
36 0.08
37 0.08
4 -0.68
45 0.4
46 0.4
47 0.5
48 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.45
59 0.45
6 -0.57
60 0.45
61 0.45
7 -0.57
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 donor
1 11 donor
1 12 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 5 6 19 anion
6 13 14 15 16 17 18 rings
6 26 28 29 32 33 36 rings
6 27 30 31 34 35 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
51

> <PUBCHEM_CONFORMER_ID>
0062CB9000000001

> <PUBCHEM_MMFF94_ENERGY>
107.1867

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.276

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 18048035469411036885
11059845 2 18129119870242074265
11497681 19 18408889560009874692
117089 54 18336269036860898251
11756154 5 18341321237171887542
11756154 67 18409730681762256143
12013929 27 18260268509017646070
12342043 65 18343013407036239752
13631057 29 18335417924966554904
13690498 29 18260824869461787830
13947947 140 18411696604162988715
14068700 675 18260552233722931798
14856354 85 18056763135563086708
15448158 91 18196912547951974838
15467298 65 18046620102200774250
16989713 51 18261394403985280318
19246450 95 17703520909219939443
20775530 9 18337375128541381065
21307412 95 18335123294879537701
21360442 43 18051132493656801686
21716022 299 17969514881627036757
21796203 349 17203607121118143056
22899556 105 18337126652363233468
23466295 7 18340484469941831505
255183 451 18189896590220300799
2747138 104 18272082795658990570
4112364 45 11887414468578607351
437795 150 18269276760418009870
44280117 145 18334577898520998516
44426699 300 18262249888493422115
484985 159 18268709398973778561
5372103 7 9727366709956921787
57816373 69 18197490943162297831
58260988 114 18271813367327391904
6441014 3 18412260653190662071

> <PUBCHEM_SHAPE_MULTIPOLES>
691.01
22.42
8.3
1.83
34.78
0.34
-0.21
-46.55
1.4
-10.84
0.15
-1.51
2.87
3.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1490.37

> <PUBCHEM_SHAPE_VOLUME>
374.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
