146149754
  -OEChem-06142410133D

 42 44  0     0  0  0  0  0  0999 V2000
    0.8849   -3.4722   -0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -2.0489    2.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -1.8972    1.8311 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -1.3061   -1.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    2.6041    0.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -0.9789    0.5241 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    1.0168    1.4458 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.0873    1.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    3.3671   -0.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -1.6773    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -2.7426   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -0.2702    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -2.5235   -1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -0.0984    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548   -2.5129   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -1.0419   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -0.3929   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117    1.2981   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    0.8194    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    1.7723   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    2.0074   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.7287    1.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    2.9980   -1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752    2.4384   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -2.8058   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -3.7226    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    0.0566   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    0.4046    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -3.3438   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -1.6103   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082   -0.4299    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698   -0.7242   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -0.5716   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -1.9876   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -0.4051   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    1.5633   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749   -0.2440    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    3.2542    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    1.7319    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    3.3011    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    3.4696   -2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    3.4502   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8 37  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 18 24  3  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149754

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.23
11 0.09
12 0.09
13 0.06
14 0.2
15 0.57
16 0.48
17 0.11
18 -0.2
19 0.29
2 -0.21
20 -0.15
21 -0.15
22 0.26
23 0.14
24 -0.18
3 -0.21
33 0.37
36 0.15
37 0.27
4 -0.73
41 0.15
42 0.18
5 0.31
6 -0.71
7 -0.71
8 0.57
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 24 hydrophobe
1 4 donor
1 6 acceptor
1 7 acceptor
1 9 acceptor
5 5 9 20 21 23 rings
5 6 7 8 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B6117A00000001

> <PUBCHEM_MMFF94_ENERGY>
22.6663

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.646

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18267601138323650896
11370993 70 17846202354726848707
11578080 2 17557953360419410888
11640471 11 16902708429282610158
12156800 1 11175828964017383687
12422481 6 17686612447008233921
12633257 1 17894343389096526331
12778500 126 13479988802014580909
128993 33 17190132798675383795
13402501 40 18196372515743513510
13544592 271 18412547583128298643
13726171 33 17827962560545166724
14787075 74 16611661594252216654
15324884 4 18270415943930431670
17093844 170 18120655729923904061
17357779 13 17914357696209399150
17859628 37 18411134731892437286
17921350 177 17824576082243067569
18981168 100 16192311690275790862
192875 21 17982715665490455847
20691752 17 17683827422625197705
20715895 44 18198046179422995087
20905425 154 17903629684010872521
23419403 2 16621766199988919858
3052486 1 17753060392454962821
3380486 77 17750238019168417825
35225 105 17974543841922441930
4409770 3 18340759331227633950
513532 50 17695022702076305141
81228 2 18120675538376175288
8509985 295 17822007580257347601

> <PUBCHEM_SHAPE_MULTIPOLES>
448.19
5.52
4.59
1.91
2.35
0.46
-0.4
1.1
-1.02
1.44
1
-0.51
-0.24
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
937.509

> <PUBCHEM_SHAPE_VOLUME>
253.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
