146149777
  -OEChem-06142410133D

 59 62  0     1  0  0  0  0  0999 V2000
    3.3356   -1.2158   -1.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -3.6182    2.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -2.4997    0.9469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    1.1991   -0.3605 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5628   -1.9233   -0.5386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822   -0.7849   -0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -1.2056    0.0166 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0728   -2.2370    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -1.7723   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    0.2078    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -2.6483    1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -0.2584   -2.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9332    1.1516   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -3.0076    1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    2.5405    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911   -0.3591   -3.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -2.7639    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -1.4540    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -1.1243   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128    2.7600    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -0.5268   -1.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    0.9718   -1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    3.2683    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    2.4555    2.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837    3.4723    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    2.6595    3.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383    3.1679    2.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    1.5388   -2.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    2.0058   -3.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -1.8514    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -3.1058    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -1.0009   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231   -2.4905   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    0.4630    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    0.1929    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9397   -3.6749    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -1.9772    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -0.5164   -2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    1.4326   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.8629   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443    2.7603    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    3.2967   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -3.5990    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -2.7978   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -0.1578   -2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.3433   -4.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -1.3737   -3.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -1.5156    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -0.6289    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311   -0.6865   -2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -1.0432   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    1.1435   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    1.4973   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    3.5080   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    2.0748    2.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    3.8664    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    2.4257    4.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    3.3268    3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    2.4198   -4.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 28  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  2  0  0  0  0
 24 55  1  0  0  0  0
 25 27  2  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  3  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149777

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.56
10 0.27
11 0.3
12 0.28
13 0.27
14 0.57
15 0.41
17 0.06
18 0.09
19 0.23
2 -0.57
20 -0.14
21 0.09
22 0.2
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.2
29 -0.18
3 -0.66
4 -0.81
5 -0.21
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.18
6 -0.21
7 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 29 hydrophobe
1 4 cation
5 3 7 8 9 11 rings
6 1 4 7 10 12 13 rings
6 20 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B6119100000004

> <PUBCHEM_MMFF94_ENERGY>
63.8604

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
11221954 11 17332233702924107698
12156800 1 17843129095384432442
12539773 59 15894410611157225989
12788726 201 18200612309889745977
13383668 90 16446958287269592928
13402501 40 17906165505558736537
13615921 28 18127383714530362404
13947920 24 17753352025572842972
14114206 34 18267611085309406325
14114207 22 12263524655493694655
14279260 333 17983601627714004774
15264996 19 18125184679160834189
19930381 70 17413589798622031303
20764821 26 18263901316335134249
21860390 5 17844531221601418925
23536364 44 18120406325963780670
238 59 17195436847157720515
2803657 2 17689980250807138522
3493558 16 15159919607793565642
35225 105 17909575877296256781
3524813 1 17904490953576172010
469060 322 16954264310280967928
57527573 199 18196356242508490688
6438718 38 17556617298819496250

> <PUBCHEM_SHAPE_MULTIPOLES>
565.14
6.25
5.15
3.79
1.43
1.33
2.52
-3.28
4.06
1.77
-4.69
0.22
2.1
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1179.482

> <PUBCHEM_SHAPE_VOLUME>
319.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
