146149747
  -OEChem-06142410133D

 45 47  0     1  0  0  0  0  0999 V2000
   -1.6905    0.4741    1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273   -2.6495    0.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    1.9106    0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6018    2.0263    0.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286    2.2309   -0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974    0.9707    0.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    0.4978   -0.9053 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   -0.3533    0.5527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676    0.9553    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838    0.8064    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447   -0.2745   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    0.7377   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0382   -1.1103    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -0.1553   -0.5397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9238    0.5544    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -1.4639    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621    0.0173   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    0.3356   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    0.1410   -1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    0.0528    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459   -1.5660    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    0.3000   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049    0.2118    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057    0.9173    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -2.2977    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3020   -3.2694   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496    1.6482    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -0.0914    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7411   -0.8836   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2446   -0.0010   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -0.0974   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    1.6582   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7403   -0.5029    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2485   -1.4242    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -0.1618   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   -2.3197   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129   -1.5492    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    1.8761    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    0.5811   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    0.1152   -2.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -0.0319    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.3954   -2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    0.2323    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764   -0.4017    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8064   -4.1314   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  6 38  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 44  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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 25  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 25 26  3  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149747

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
46
38
26
119
55
92
63
94
95
120
121
37
62
50
110
41
91
35
5
97
70
60
69
113
78
109
3
54
132
49
30
66
111
47
126
83
8
133
59
12
53
87
86
40
125
72
44
20
67
116
84
85
48
102
107
104
24
19
18
82
58
108
79
75
51
98
6
100
4
93
65
127
34
131
123
81
22
73
71
118
10
105
25
39
9
115
56
21
74
99
33
15
90
112
89
36
42
80
13
23
128
57
130
29
101
114
76
106
45
61
16
96
2
122
32
52
14
27
43
31
117
103
124
64
7
68
88
77
28
11
129

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.09
11 0.09
12 0.06
13 0.2
14 0.44
15 0.57
16 0.06
17 -0.14
18 0.12
19 -0.15
2 -0.57
20 -0.15
21 0.57
22 -0.15
23 -0.15
24 0.69
25 -0.2
26 -0.18
3 -0.57
38 0.37
39 0.37
4 -0.21
40 0.15
41 0.15
42 0.15
43 0.15
44 0.37
45 0.18
5 -0.21
6 -0.73
7 -0.55
8 -0.49
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 6 donor
1 7 donor
1 8 donor
6 17 18 19 20 22 23 rings
6 6 8 14 16 21 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B6117300000001

> <PUBCHEM_MMFF94_ENERGY>
54.4944

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17846779624006386757
106641 1 18272088343981237616
11146346 178 10014493168277253160
11315181 36 18411700990025795705
11408170 132 9223232970995474610
11456790 92 17131828730092943258
11719270 70 16916784042424028974
11973864 47 17700687631006687936
12082328 90 18411978053770159661
125118 31 17846217709467781352
12838862 33 15140956305670157512
13177829 20 18342738532944221133
13668630 136 17530684329631826075
13947934 56 18261109661398306765
14856354 85 12967122831746830569
15021287 119 17023190448549083399
15131766 46 18056749052792960912
15152005 77 14708860227846117296
15183329 4 15719111348950507169
15392192 104 18410292554227044510
15461852 350 18409738364909557471
16994733 274 10591755472229050679
17093844 174 18334576820595210505
1754908 1 18343584049070431603
17686467 74 18340200895216717145
20165401 70 18261670360293967514
20609170 45 10667151183495008417
21130935 74 18410856525380752426
21267235 1 16009042639462625716
21315763 28 18408886239414533777
22224240 67 18113052744936288896
23081809 10 17749405766703058629
23559900 14 16298967453301147229
23569943 247 17679574537577455770
23576562 1 13696452031022827955
249057 25 18114758087519254565
3004659 81 15285651967223778030
3178227 256 16988846102758523683
3418910 222 17846230989623101849
3711267 37 13039195822736204467
4340502 62 18342739581559982430
5937810 71 10015862085638347179
59755656 215 16371008464733602130
68570916 9 18339644550416172741

> <PUBCHEM_SHAPE_MULTIPOLES>
492.55
27.47
2.3
1.2
13.98
1.56
-0.45
12.13
6.53
3.74
0.3
-0.63
-0.22
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1030.938

> <PUBCHEM_SHAPE_VOLUME>
274.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
