18546323
  -OEChem-04242420063D

 33 34  0     0  0  0  0  0  0999 V2000
   -2.9600    3.1294   -0.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    1.7556    1.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.2313   -0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -0.7148    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -0.4298   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    0.1038   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    1.0767    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    0.8848   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.9497    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -1.3795   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -1.0111   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -2.8995    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    0.9346    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -2.6144    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    2.2811    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -1.1532   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -0.1804   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    1.9351   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    1.1929    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    0.7490   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    1.2737   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -2.1921    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666   -1.1708   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -1.7729   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471    1.6837    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -3.8588    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -3.3532    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    2.9224    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    1.9880    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    2.8831    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939   -2.0183   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934   -0.2903   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    3.8104   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18546323

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 0.66
19 0.4
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.6
31 0.15
32 0.15
33 0.5
4 0.1
5 -0.14
6 0.1
7 -0.14
8 0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 18 anion
6 4 5 9 10 12 14 rings
6 6 7 11 13 16 17 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>
011AFE9300000001

> <PUBCHEM_MMFF94_ENERGY>
61.5969

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18045509607813328453
10366900 7 18196653119195537630
10608611 8 18341327894254710072
1100329 8 16683733481639968816
11578080 2 16056014953101202083
12173636 292 18335980883277873927
12403259 226 18198621232013546090
12500047 106 18336826403445667678
12730499 353 17903078837882777837
13294875 104 18049981325845225864
13464514 151 18197779890822375518
14123255 52 18191865613624298685
14178342 30 18260540147954232850
14223421 5 18268428125722932328
15219456 202 18270116962867242242
18186145 218 18341613651208306876
18219364 16 18338242535752226465
19049666 15 18413106177947887058
19591789 44 17904485099482779181
200 152 17489027179233692807
20510252 161 18337669831954092411
20600515 1 17173469657091051171
20645477 56 18409735040673571909
20645477 70 17274829004671969318
21524375 3 18268148665386460029
22182937 141 18342464711968555889
22802520 49 18343299309707559312
23402539 116 18340481292066777455
23419403 2 16097933000660593751
23557571 272 18118398681601998235
23558518 356 18261677072567110577
23559900 14 18265607865755417004
23845131 108 18119257156367058193
25 1 18196935470034139068
3084891 72 18053097329045225112
5104073 3 18413105070315628978
6049 1 18270967963312981808
7399639 24 17912917580937646458
81228 2 18115310119359243179
8809292 202 18412829062378760520
9709674 26 18342177799584516358

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
7.42
3.2
1
5.41
0.73
0.03
0.77
-0.68
-3.4
0.49
-0.02
0.15
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.648

> <PUBCHEM_SHAPE_VOLUME>
195.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$