18546352
  -OEChem-04242414233D

 30 31  0     0  0  0  0  0  0999 V2000
    2.0558   -2.1517    1.0745 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -3.1071   -0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -1.7712    1.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -0.2357    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    0.4260   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    0.7147    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -0.8929   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -0.1100   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    1.3766   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    1.9540    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    2.6160    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    2.9046    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -1.0871    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    0.9943   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -1.9363   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -0.9600    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    1.1214   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    0.1443   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -1.2876   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -0.7599   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.1956    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    1.1653   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    2.1995    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    3.3555    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    3.8675    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    1.7590   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -1.7209    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    1.9784   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966    0.2425   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -3.7839   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18546352

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
28
97
79
57
96
93
74
95
60
77
38
94
87
78
101
71
47
75
102
81
25
9
12
45
14
40
88
76
65
29
42
73
26
53
72
69
91
86
82
49
46
90
54
43
104
22
83
24
11
44
13
67
89
105
66
85
52
7
35
51
63
8
17
56
23
48
55
100
21
62
36
98
10
3
31
37
41
30
39
15
61
84
103
58
2
34
80
70
68
92
18
16
59
6
64
107
27
5
4
106
32
33
99
20
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 0.19
14 -0.15
15 0.66
16 -0.15
17 -0.15
18 -0.15
2 -0.65
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
4 -0.6
5 -0.14
6 0.1
7 0.2
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 15 anion
6 5 6 9 10 11 12 rings
6 8 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
011AFEB000000001

> <PUBCHEM_MMFF94_ENERGY>
57.7242

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261386728852237970
10616163 171 18412263913223093086
114674 6 17036123152991584459
12173636 292 18125152736866392885
12500047 106 18267576914665611144
12553582 1 18196648708243408903
12788726 201 18411411800707455939
13538477 17 18410854317957251828
14178342 30 18264474110427399386
14787075 74 17906173211078524068
15279307 12 18263364685556122562
15375462 189 18265622159179945779
15442244 35 18120370956860378050
15669948 3 18271800181619121484
16752209 62 18272639139203676287
17492 89 18410013226149140518
19050596 39 18408882910999398376
19591789 44 16463619607233656220
200 152 18261671579367521910
20645476 183 18264768753599947829
21524375 3 17696747771063213053
23493267 7 18201445714113060020
23557571 272 18060701667585614748
23559900 14 18129657492561879258
23598288 3 18343301470165631031
23728640 28 18269547239771591803
2748010 2 18057303188750226153
3312278 4 18409728465020508940
3421961 26 17763464320055372683
474 4 17967824838345943396
5104073 3 18409726245292680976
6992083 37 18115594725145872124
7097593 13 18046620114810362114
74978 22 18265055734666378356
7832392 63 18264491685438907380
9709674 26 18200877253759023630

> <PUBCHEM_SHAPE_MULTIPOLES>
346.44
7.47
3.12
0.96
6.13
0.45
-0.01
1.26
0.64
-3.72
-0.44
-0.04
0.12
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.219

> <PUBCHEM_SHAPE_VOLUME>
190.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$