2206637
  -OEChem-04252403163D

 41 42  0     0  0  0  0  0  0999 V2000
   -2.9805   -1.4648    0.7183 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -0.9026    3.0784 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    2.2815   -0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458   -1.8347   -0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    2.3367    1.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7912    0.2447   -1.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999    0.3643    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -1.7709   -1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -0.9610    1.7271 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -0.1976    0.4855 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -0.0248    0.3019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    0.9106   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226    0.8081    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -0.4312    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -0.2545   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    2.1296   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    1.8538    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972   -0.5546   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -0.6402    1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -0.6384   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -0.8713   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    3.3202   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7180   -1.2674   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   -2.2024   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -0.6088   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6286    0.3757   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    2.9964   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    2.4135   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    1.9574   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550   -1.6816    2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -0.0986   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.7237    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    3.5274   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    2.9962   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    4.2302   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673   -2.0972   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6048   -1.5533   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8424   -2.1456   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0363   -3.2338   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -0.8246   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    1.1272    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  2  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 31  1  0  0  0  0
 11 21  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2206637

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
83
110
94
107
95
111
61
59
75
96
47
76
85
55
24
113
82
80
77
32
40
21
35
84
50
92
91
63
70
42
106
88
81
58
69
115
97
93
52
73
114
37
105
11
101
71
44
41
100
25
43
51
45
53
18
33
108
89
48
15
29
14
74
68
99
60
62
98
102
28
22
8
112
31
65
79
46
38
27
66
20
19
103
30
36
6
23
86
26
109
90
56
87
39
34
64
9
54
7
49
16
104
78
10
4
67
57
12
13
2
3
72
17
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 -0.43
11 -0.43
12 -0.18
13 -0.09
14 0.1
15 -0.05
16 0.18
17 0.81
18 0.81
19 0.5
2 -0.38
20 0.05
21 0.71
22 0.28
23 -0.15
24 0.28
25 -0.15
26 -0.01
3 -0.43
30 0.37
31 0.37
32 0.37
36 0.15
4 -0.43
40 0.15
41 0.15
5 -0.57
6 -0.57
7 -0.28
8 -0.57
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 11 donor
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
5 1 12 13 14 15 rings
5 7 20 23 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0021ABAD00000001

> <PUBCHEM_MMFF94_ENERGY>
63.5402

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 9367339375161109033
12293681 160 17822010891334618768
12788726 201 18118118065709054369
13540713 4 17535193568566665361
13540713 5 17533762828866044369
13673619 4 17060618901772968219
13690498 29 18334286596722359895
13782708 43 17632854209479731230
14251764 30 17346596378615359814
14767858 380 17676482861076922691
14790565 3 17472699122704025093
14931854 50 17822006493161402823
15183329 4 17313386691483502978
17492 54 17458338641818974315
19784866 240 17917997217700669683
20567600 254 8214151724780385787
20871999 31 18336263457940220249
21267235 1 18335702797874592475
21298829 104 16298382422862484359
21344244 246 18121501516369205581
21637258 2 16988838376096546719
22224240 67 9871752382118884791
22393880 68 18187071858933555973
23402539 116 18113905944632370902
23559900 14 18340481265953861241
2838139 119 14418130733839812751
3009799 131 18259984881238199236
351380 3 15051730876355794838
465052 167 14764341695492563221
484989 97 17678467583124750715
999808 66 17060342950488755959

> <PUBCHEM_SHAPE_MULTIPOLES>
492.61
15.94
2.53
1.85
8.91
2.04
1.29
-7.53
-11.03
-2.16
-0.22
0.88
-0.78
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1017.79

> <PUBCHEM_SHAPE_VOLUME>
285.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$