644417
  -OEChem-04252401413D

 49 51  0     0  0  0  0  0  0999 V2000
   -2.7866   -2.7079    0.0718 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772    1.3361    2.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    0.7618    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -2.7332    1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -0.0096    0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -0.7225   -1.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    2.3810   -0.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -2.1768   -0.8518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -0.0218    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    1.1091   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -1.0829   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    0.6457   -1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    0.0981    2.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440    1.5909   -2.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -3.4722   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    2.9306   -2.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    3.2558   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -2.7501    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -1.4307   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -1.2016    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.9235   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    0.0417   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    1.4935    3.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -0.4654    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164   -0.1872   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4805    1.5119    1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507    2.7293    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -0.9297    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    0.8242    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    0.0555    3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -0.7263    2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    1.2991   -3.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -3.4572   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -4.5185   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    3.7063   -2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    4.2960   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -2.2895   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.5648    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -1.0938   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    1.4848    4.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    0.7030    3.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    2.4585    3.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -0.3325    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688    0.2063   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    0.8850    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    1.8692    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418    3.3235    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9314    3.3596    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3519    2.4311    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 37  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644417

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.29
10 0.11
11 0.24
12 0.23
13 0.28
14 -0.15
15 0.29
16 -0.15
17 0.16
18 0.57
19 0.12
2 -0.56
20 -0.15
21 -0.15
22 0.08
23 0.28
24 -0.15
25 -0.15
26 0.28
3 -0.36
32 0.15
35 0.15
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.57
43 0.15
44 0.15
5 0.05
6 -0.57
7 -0.57
8 -0.55
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 acceptor
1 8 donor
3 5 6 11 cation
5 5 6 10 11 12 rings
6 19 20 21 22 24 25 rings
6 7 10 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0009D54100000003

> <PUBCHEM_MMFF94_ENERGY>
67.1968

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17415567768769889772
10675989 125 17326867609783096164
11595378 159 17896020179026239970
12156800 1 16817073820978525407
13615921 28 17274255179181463616
13994607 96 17489591185869901153
14142880 1 18409452509715609799
14279260 333 17273433686120383214
14468879 13 17970349205152341757
15664445 248 14399771046240666769
17974551 9 16808129091759380050
21049683 118 16520187840401654573
21860390 5 15394035986249982249
22956985 138 16022538419208684690
25019877 29 17415296184423251023
3117164 225 17899104193631981930
376196 1 17320117742317024085
3797600 57 16085644575108781022
392239 28 18115865377195114020
445580 44 17531235210336554660
469060 322 18042414684550038483
57527585 21 17203604882706822256
7288768 16 18272100395580570514
9981440 41 17895741903573402135

> <PUBCHEM_SHAPE_MULTIPOLES>
521.96
10.24
3.94
2.86
19.46
0.21
-2.16
-6.63
-3.27
-1.96
0.97
-2.33
-2.05
1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1093.823

> <PUBCHEM_SHAPE_VOLUME>
298

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$