146152889
  -OEChem-06142410153D

 46 48  0     0  0  0  0  0  0999 V2000
   -4.3553   -0.5460    0.4314 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    0.1029    1.9622 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -3.1950   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -1.5606   -1.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   -1.5388   -1.9409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188    0.7058   -2.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -0.1877   -1.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -2.0058    1.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -1.3992   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    1.4287   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    2.2739    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    3.6359    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    3.4947   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    2.8302   -1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    1.6875   -1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -2.5842    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -0.0435   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    0.2585   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -2.5962    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -0.4777    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.9268    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    0.1599    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -2.6410    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    1.5107    1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    2.6137    1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    2.4415    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    1.7541    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    4.2788    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    4.1376    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    2.8944   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    4.4793   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    2.5056   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    3.5599   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199   -2.6160    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -3.5099   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    0.1251    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    0.7258   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -3.4886    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -1.7304    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    0.5806   -3.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -2.4125    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -2.5007   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680   -0.0126    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.5655    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -1.6121    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    3.5925    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 23  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  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  2  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 45  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152889

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
10 -0.18
11 0.18
14 0.18
15 -0.33
16 0.09
17 0.09
18 0.11
19 0.06
2 -0.34
20 0.86
21 0.3
22 0.2
23 0.57
24 -0.2
25 -0.18
3 -0.57
4 -0.21
40 0.27
45 0.37
46 0.18
5 -0.21
6 0.3
7 -0.71
8 -0.73
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 25 hydrophobe
1 3 acceptor
1 6 donor
1 7 acceptor
1 8 donor
5 6 7 10 15 18 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B61DB900000002

> <PUBCHEM_MMFF94_ENERGY>
20.9922

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.605

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17326362938218957404
11112241 14 17701526540359814353
11513181 2 17337326620079204916
12422481 6 17616822475396127779
12539773 59 17561361820189556753
12633257 1 18117835727559292792
128993 33 17832438496387656478
13402501 40 18411417332598777560
13544592 271 18267007535119410226
14142880 1 17770202066747922522
14170010 4 18260839164347370841
14178342 30 17972883562126790292
14386348 128 17685232585363112782
18981168 100 17552639145475696503
19930381 70 18411978061790369387
20715895 44 16589977219328828079
23590187 152 18263912410071908698
238 59 18054195801248698132
35225 105 17475259910616302889
3524813 1 18413393137698087794
5283178 26 18124863814563967400
6287921 2 17988094386273726494
70251023 43 17985811645521214919
9925002 15 15971588149957523526

> <PUBCHEM_SHAPE_MULTIPOLES>
469.17
5.78
4.68
1.97
2.03
1.37
-0.61
-0.03
2.25
1.16
0.42
0.28
0.29
1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.876

> <PUBCHEM_SHAPE_VOLUME>
266.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
