146152951
  -OEChem-06142410163D

 47 48  0     1  0  0  0  0  0999 V2000
   -3.0690   -3.0828   -0.2477 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    2.1941   -1.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965   -3.3431   -0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -3.7848    1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994    0.7794   -0.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    1.3747    0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    2.9078    0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -3.3217   -1.2914 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    0.4445   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    1.0136   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296   -0.8649    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    1.7073    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    3.5216    0.0478 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8853   -2.0440   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    2.2896   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    2.8626    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    1.3774    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    5.0170    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    0.9031   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113    0.4801    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -3.3273    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -1.3659    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -0.4686   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -0.8915    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692   -4.3781    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.2216   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    1.7331   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.8858    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -0.9844    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    1.0007    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    2.5225    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    3.3985   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282   -2.0226   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -1.9617   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198    3.3436    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924    3.0286    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    2.9351    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    5.2058    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    5.4921   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    5.5086    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507    1.5928   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    0.8356    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -0.8153   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -1.5717    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -5.3101    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -3.8255   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -3.5251   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 37  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 25  3  0  0  0  0
 22 23  2  0  0  0  0
 22 24  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
M  END
> <PUBCHEM_COMPOUND_CID>
146152951

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.45
10 0.09
11 0.09
12 0.06
13 0.3
14 0.2
15 0.57
16 0.14
17 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.2
22 -0.01
23 -0.15
24 -0.15
25 -0.18
3 -0.65
37 0.37
4 -0.65
41 0.15
42 0.15
43 0.15
44 0.15
45 0.18
46 0.42
47 0.42
5 -0.21
6 -0.21
7 -0.73
8 -0.98
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 donor
1 8 donor
6 17 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B61DF700000001

> <PUBCHEM_MMFF94_ENERGY>
24.3018

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411706473970902476
11186622 123 18410299077908230318
11552529 35 18343024354897730208
12633257 1 17912654497037433320
13122387 1 18410859828337365798
13583140 156 17988349383226164784
13631057 29 18341617074693309348
14100547 121 18196091040777508056
14117953 113 17186437941791030310
15250474 111 18336544907394988506
16628084 112 18265045835257183309
20775530 9 18191864745956118955
21133410 171 17688256409991947186
21315759 227 17898568936789220034
23559900 14 18051402165868379441
23728640 28 18338808797278589321
3246872 21 18196085771227812542
325973 47 17257090896803123226
3729539 64 18336531769259179927
463206 1 18048883192839083355
5309563 4 18123193673396615011
532947 4 16826152135990841413
613672 6 18196355138421884769
6433294 58 18339643322472211730

> <PUBCHEM_SHAPE_MULTIPOLES>
480.81
10.07
6.78
1.14
12.31
2.13
0.07
4.61
-0.08
-3.34
-0.21
-0.39
0.27
-1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.193

> <PUBCHEM_SHAPE_VOLUME>
282.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
