68093
  -OEChem-04192421143D

 27 27  0     0  0  0  0  0  0999 V2000
    0.1019   -1.2319    0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    0.0647   -0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.6217    0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -0.8089    1.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -1.8460   -1.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    0.7408    1.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    0.0775    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.7675    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    0.7261   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    2.1060   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    2.0647   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    2.7545   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    0.1102    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -2.1390   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485    0.1469    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -3.5452   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.6096    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    2.6744   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    2.5766   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    3.7975   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -3.7049    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -4.2443   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -3.7285    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526   -0.1771   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -0.5359    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -1.6632    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    0.1732    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68093

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 0.63
14 0.66
15 0.66
16 0.06
17 0.06
18 0.15
19 0.15
2 -0.23
20 0.15
27 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.57
7 0.08
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 4 13 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000109FD00000001

> <PUBCHEM_MMFF94_ENERGY>
53.689

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408604772843063497
10764073 3 15106813291067232967
13140716 1 17974840985066962144
13172582 1 18411132584377036532
14178342 30 18341905056534469643
14993402 34 18337673121666945412
15309172 13 18412257346217681696
15490181 8 18126865990825212983
161256 15 18052831251320535959
16945 1 18187354467628515280
20028762 73 18056480784212977535
20511035 2 17753625825126210833
20645477 70 18261672675364631223
20871998 184 18265034865431141884
20871998 22 18264497187196788661
23184049 59 18338232764363777456
23558518 356 16894562151590385901
23559900 14 16106407375042628554
2748010 2 17978782420286870540
3060560 45 18412269462378446319
3250762 1 17761489192853662772
465052 167 18187087299351372315
53812653 11 18339082691321043580
576247 118 17612635191440421115
81228 2 17838022125977376194

> <PUBCHEM_SHAPE_MULTIPOLES>
314.64
4.68
3.17
1.16
2.78
1.68
0.03
-0.29
1.88
-0.83
-1.07
-0.03
0.19
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.474

> <PUBCHEM_SHAPE_VOLUME>
173.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$