146149863
  -OEChem-06142410143D

 44 46  0     1  0  0  0  0  0999 V2000
   -6.2044   -1.8939   -0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -0.8307   -0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    3.3209   -0.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    0.2897    2.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -0.0968    1.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.0576   -0.9945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    1.2323    0.6929 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0908    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3060   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -1.1251    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    1.2032   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -1.3384    0.6002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3609   -2.8395    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567   -1.0379    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998   -0.9157    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -3.0130   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    2.1395   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    0.3628   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    1.8290   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289   -2.2565   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    0.6104   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    2.7496    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    2.4061    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819   -3.2506   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    2.1966    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    1.4714   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -1.2814   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636   -2.0183    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    0.3376   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059    2.1003   -2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -1.0476    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -3.2711    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -3.3238    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0889   -0.8807    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582   -0.1720   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3509   -0.9406    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698    0.0696   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -2.9932   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8794   -3.9439   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    0.1119   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -0.1337   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    3.7095    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    3.0885    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -4.1326   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 24  3  0  0  0  0
 21 41  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
M  END
> <PUBCHEM_COMPOUND_CID>
146149863

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.09
11 0.3
12 0.28
14 0.2
15 0.28
16 0.28
17 0.54
18 0.39
19 0.09
2 -0.36
20 -0.2
21 -0.15
22 -0.15
23 0.16
24 -0.18
3 -0.57
4 -0.21
40 0.37
41 0.15
42 0.15
43 0.15
44 0.18
5 -0.21
6 -0.73
7 -0.62
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 24 hydrophobe
1 3 acceptor
1 6 donor
5 1 12 13 15 16 rings
6 7 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B611E700000001

> <PUBCHEM_MMFF94_ENERGY>
50.9572

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18335704910396777798
10319926 262 17417261935071652612
11393246 34 18341896230171512926
11545043 162 18130784521475616744
117089 54 18410304605188846238
11796584 16 17604981688963769307
11828042 183 15795434069190261218
12107183 9 18338244760983246257
12166972 35 17967533501422402719
12623949 98 18201726141856508606
12760667 363 18410291428560595103
12895836 83 8430315736301588167
13009979 54 18411427189195910952
13533116 47 18337954613786790272
13540713 5 18265353822809633997
1361 87 17677341626818889483
13690498 29 17749109933165348316
13782708 43 18202280265451942270
14178342 30 18200323117189535973
14251740 57 18410007780150941752
14251764 30 18342176644480685946
14420673 8 18055357942485613094
14848178 5 18337383959078407555
14931854 50 17385719175622414490
14950920 106 17203888582476462771
15183329 4 17603570938520569655
15188451 53 18130784577457754471
15880784 105 18412829075390503904
16120349 21 18338242561943795985
17492 54 16153426138645846864
17492 89 18410857706485936301
17857418 61 18261950877396998677
18222031 100 18187639223917827848
193927 3 18260547865857216665
19784866 240 18259985985377240117
20028762 73 18408882932707064490
21033648 29 15625955196365333161
21304304 249 18412826893204622503
21315759 148 18130777912190841922
21424621 283 10087633810868133020
21756936 100 10663810892929059205
23559900 14 18338228384146384681
2838139 119 8213552504139477014
3004659 81 17968089863180711063
3459 39 10159410943621318646
392239 28 16271918337580660021
397830 11 18200861917242946304
44062 13 18114170931166647341
474113 269 18201991167182627607
5104073 3 18060707190681774288
559249 180 18408604730573891989
7970288 3 18408885144208890662
8863177 126 18272084977354774722
960060 61 16660637500995451517

> <PUBCHEM_SHAPE_MULTIPOLES>
456.38
16.82
4
1.18
11.2
0.8
-0.22
21.42
0.16
-1.35
0.66
0.62
-0.31
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.214

> <PUBCHEM_SHAPE_VOLUME>
258.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
