146152898
  -OEChem-06142410163D

 47 49  0     0  0  0  0  0  0999 V2000
    2.1671   -3.8630   -0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430    1.1092   -1.4946 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    0.4098   -0.7094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -2.8113    0.8764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -0.9128    0.8328 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.5759   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   -0.5777   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    1.5076    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -1.7370    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    2.5180    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -2.9225    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -3.8162    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -3.5585   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -2.2205   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    3.4040    1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -1.0841   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852    0.1475   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.1884    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -2.0821    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    1.3165   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    2.5269   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    1.4123    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196    2.5745   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    4.1305    2.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    3.7645   -1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -0.9446   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -0.2427   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    2.0492    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    0.9379    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411   -2.1042    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -1.3993    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    1.9964    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    3.1184   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -3.8084    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394   -4.8008    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -1.9886    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -3.6147   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -4.3558   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -1.1539   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -2.9298    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    1.2785   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    1.4761    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    3.5093   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    4.7747    3.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586    4.2109   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    4.5053   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    3.5426   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 24  3  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152898

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.2
11 0.57
12 0.3
13 0.14
14 -0.14
15 -0.2
16 -0.15
18 0.31
19 0.16
2 -0.21
20 -0.15
21 -0.14
22 -0.15
23 -0.15
24 -0.18
25 0.14
3 -0.21
36 0.37
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
44 0.18
5 -0.62
6 0.23
7 0.09
8 0.09
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 24 hydrophobe
1 4 donor
1 5 acceptor
6 17 18 20 21 22 23 rings
6 5 14 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61DC200000001

> <PUBCHEM_MMFF94_ENERGY>
45.5904

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410570716723777725
10616163 171 18333736822815810350
10670039 82 18188224186027281630
10871710 139 18336549412663351183
11211813 163 18043559229832469340
12038231 1 18120937471077381876
13122387 1 17760926242836898864
13140716 1 17976540829552815178
13402501 40 18267307710584233192
13422730 73 17105045609897084173
14279260 333 18200044945907560710
14466204 15 18339917225685291586
14725015 67 18194669595787114226
151778 21 18192437372254846661
17977149 70 18193001636959091920
19930381 70 18193834843360410385
20398071 114 18339920544887759768
20764821 26 18337386174954893936
21315764 21 17611735709093374580
21860390 5 17331665852682391367
23536364 44 18126311704364199190
25019877 29 13886454572632723844
3298306 158 18339071580288186573
3524813 1 18268716176257656474
4742675 86 16978120577510118284
5048184 11 18408606937517143278
508706 21 18267857475109479080
6287921 2 17762622093520976225
6433294 58 18264769861617088124

> <PUBCHEM_SHAPE_MULTIPOLES>
488.69
7.83
6.34
1.43
2.8
0.64
-0.29
-2.55
0.83
0.37
-1.59
0.53
-1.57
1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1024.709

> <PUBCHEM_SHAPE_VOLUME>
275.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
