21334853
  -OEChem-05052407033D

 38 38  0     1  0  0  0  0  0999 V2000
    3.7243   -0.9289   -0.5601 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    1.4713   -0.4179 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    0.3970    1.4660 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -0.9371    1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -2.1254    0.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046   -0.9656   -0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -1.0234   -2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922    0.8261   -0.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -1.8452   -0.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    1.6048    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    0.4880   -0.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0666    1.3278    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    0.8158    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    0.6381    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    1.7613   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    0.5413    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.3821    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    1.5055   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119   -0.8243    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    0.0589   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -3.1683    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    1.7593    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    2.5610   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196    0.3855   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    0.3016    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.2968   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113    1.8176   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -0.1571    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    1.8454   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800    0.3476   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583    0.2532   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822   -1.0168   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -1.6632   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -3.1692    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -3.8759   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -3.4417    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -3.0538    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547   -1.6852   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  2  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 27  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 19  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21334853

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.24
10 0.14
11 0.33
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 0.82
17 -0.15
18 -0.15
19 0.57
2 -0.34
20 0.27
21 0.3
25 0.15
26 0.15
27 0.36
28 0.15
29 0.15
3 -0.34
33 0.37
37 0.5
38 0.5
4 -0.57
5 -0.77
6 -0.77
7 -0.7
8 -0.9
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01458B4500000001

> <PUBCHEM_MMFF94_ENERGY>
1.8652

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17418378016640922232
10616163 171 18339927116119507926
106641 1 14692271976688144678
107951 10 17458627783697982707
11796584 16 17988639658400103453
12555020 224 18410565189849908559
12596602 18 13973954407296218590
12644460 14 16056587799160472056
12670546 177 17240774990212222212
13533116 47 17489870419137615711
13544653 18 17989773288800010385
13583140 156 17559384958412493985
14115302 16 18409164450532760069
14289901 80 17918269878787707216
14617045 38 18336836298876653355
15209294 21 11167942437678669472
15510800 12 18059586762552996830
15880784 105 16559023917574231751
16752209 62 18336253549635609609
17093844 170 18410851053871959478
17834072 8 18113334198322261269
17834074 16 18413109442001582762
18186145 218 16226044530647765472
19141452 34 18410856568688686061
19862831 5 17168150022251778328
200 152 18201717332013550560
20281475 54 18272377519739416713
20645477 70 18060134323706420780
21069387 34 17560797762688207245
21634736 98 17895761810435797221
22854114 59 11527946755290503289
23402539 116 17385444311137883448
23559900 14 18341888645201226704
2871803 45 18335701603098048814
339767 52 18259982656719641158
465052 167 16774074098379606877
474 4 9655282748776503740
574716 61 17169009904737463494
633830 44 16660645197418752636
6433294 58 18267587905814514974
9709674 26 18271806851872013767

> <PUBCHEM_SHAPE_MULTIPOLES>
388.03
10.27
2.34
1.33
0.23
1.67
-0.02
2.67
-2.61
0.78
-0.16
-0.12
0.04
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.707

> <PUBCHEM_SHAPE_VOLUME>
231.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$