11811
  -OEChem-06042102343D

 28 28  0     1  0  0  0  0  0999 V2000
    0.7289    0.7340   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    1.5043    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    1.7768    0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    0.5465    1.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -1.5172    0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    1.9932   -0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -1.1846   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -0.5330   -0.3702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4561   -0.2174   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -0.4100   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    0.6763   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -1.7018   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    0.4620    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    0.6214    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -1.9161    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -0.8344    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -1.5400    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -2.0412   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -0.1753   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -2.5627   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -1.8461    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469   -1.0814    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -2.9255    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -1.0087    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    2.7978   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    2.1531   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    2.3051    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    2.5182    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11811

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
38
16
66
17
59
64
31
61
45
3
4
10
40
44
48
22
56
30
62
63
43
60
39
8
2
25
41
28
29
20
18
54
35
52
57
11
26
6
21
13
51
46
27
36
32
58
15
33
65
42
55
24
34
12
53
14
50
37
19
9
23
5
7
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.09
11 0.1
12 -0.15
13 0.08
14 0.66
15 -0.15
16 -0.15
2 -0.53
20 0.15
21 0.36
22 0.36
23 0.15
24 0.15
25 0.4
26 0.4
27 0.45
28 0.5
3 -0.65
4 -0.57
5 -0.99
6 -0.9
7 0.06
8 0.33
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
21

> <PUBCHEM_CONFORMER_ID>
00002E2300000001

> <PUBCHEM_MMFF94_ENERGY>
49.815

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342457032208165288
11132069 177 18410006654468616033
12119455 92 17489020457883733191
122479 349 18201440238256662753
12251169 10 18336541638624364798
12382932 28 18409733980022267635
12500047 106 18338234864824266279
12507560 40 18343021112017625258
12633257 1 18340484448392427874
12932764 1 17168135733032578782
13296908 3 18410013255712244990
13705890 14 11746932101301909486
14289901 80 18341612688940655282
14866123 147 16255901404113373414
15219456 202 18273496775416163722
15653759 3 18412262822459291634
15775835 57 17274815909047592752
16945 1 18041000605380369215
17804303 29 18338526226889785918
17834072 14 18262787579828194351
18175812 5 18342740706224033990
18186145 218 18059303058518958751
19049666 15 18055638304601421014
20361792 2 16226044509162425382
20510252 161 18342464750812905825
20528008 55 18341890784062732599
20645476 183 13182742554404200397
21065199 12 18412825810962027650
21501925 9 18188494704315455639
22169311 14 18342175535941390386
23388829 49 17906446976145515159
23402539 116 18342171164450751447
23557571 272 18129955579955444615
23559900 14 18412545375578373110
2748010 2 17611193654729886991
5104073 3 18410296912548043698
69090 78 18342453716984263759
84936 182 16967995754640166869
90316 7 17967247581534692933
9882013 296 18115865372689039396

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
7.06
1.92
1.01
1.56
0.07
0.12
0.34
1.86
-0.5
0.01
0.55
0.17
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.293

> <PUBCHEM_SHAPE_VOLUME>
165.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
