68984559
  -OEChem-04192400173D

 41 43  0     0  0  0  0  0  0999 V2000
    1.8421    4.4736   -0.6121 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    3.3895    0.4341 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -0.5269   -0.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    1.0157    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    2.2121   -0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -1.1489    0.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2907   -2.7643   -0.9472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    0.6409   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    0.3139   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -0.2098   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.6883   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    0.0998    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    2.0153    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -1.5363    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    2.5390   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -1.8257    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171   -1.0523    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644    0.2602    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9727   -2.2461    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -2.8120   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -1.1080    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -3.0804   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360   -1.3763    1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412   -2.3625    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    3.4011    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -1.2818   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    2.7106    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -1.2243    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -2.4412   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    3.6167   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787    0.7901    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804   -3.0384    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9149   -2.0213    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -3.3765   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   -0.3350    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -3.8479   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0085   -0.8169    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -2.5712    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    3.5067    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8780   -3.5921   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4321   -3.0792   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68984559

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.34
10 -0.15
11 0.08
12 0.43
13 -0.15
14 0.42
15 -0.15
16 -0.14
17 0.05
18 -0.01
19 0.45
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.96
26 0.15
27 0.15
3 -0.36
30 0.15
31 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.28
40 0.36
41 0.36
5 -0.36
6 -0.57
7 -0.99
8 0.05
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 5 acceptor
1 7 cation
1 7 donor
5 4 6 12 17 18 rings
6 16 20 21 22 23 24 rings
6 8 9 10 11 13 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>
041C9EEF00000001

> <PUBCHEM_MMFF94_ENERGY>
65.8523

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410294735912604069
10411042 1 18409732815949116822
10622 236 17771889787713121575
11963148 33 17904477755548619979
12107183 9 18269568135315079457
12516196 113 18337112272153258242
13083527 12 18412544323015979909
13533116 47 18338517564093314929
13540713 5 18341349859192787345
14028597 1 17559970972752057512
14251740 57 18412259570873773123
14787075 74 18113908117833205050
14955137 171 18201440242461868374
15927050 60 17980766262061068004
17492 89 18338520850133952691
19841028 212 18192149511833743267
20567600 70 18334859428419920690
20771845 171 17605842644563868285
21033648 29 17487313976829434586
22122407 14 15625363611685147513
2297311 6 18196098733792137110
23559900 14 18410004412928438177
23622692 118 18412541025203789631
249999 5 18267866262576020344
314194 84 18261684691871333579
335352 9 18264772069958181333
3421961 26 18410575102059537864
5104073 3 18341346578000641561
59755656 215 18264495164119882828
67856867 119 18341049713718453609
7970288 3 18337673001414045287
8863177 126 17750539414926303291

> <PUBCHEM_SHAPE_MULTIPOLES>
472.37
14.23
4.69
0.85
7.29
4.29
-0.03
-16.27
-1.86
-3.35
0.74
-0.33
-0.22
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1023.424

> <PUBCHEM_SHAPE_VOLUME>
260.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$