5284344
  -OEChem-04192422013D

 19 18  0     1  0  0  0  0  0999 V2000
   -0.1415    0.0738    0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -1.8649    0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662   -0.8598   -1.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    1.5010   -0.5968 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2695    1.4757    0.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -0.4919    0.0361 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.7994   -0.4316   -0.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.4976    0.5649 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8726    1.0303    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796   -0.7802   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.4232   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -0.5730    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    0.2952    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    1.9724    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    1.2116   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    1.6551   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.1037    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -2.7038    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -1.4710    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  3  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 19  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5284344

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
17
30
48
10
43
21
20
36
11
41
15
4
33
16
18
46
9
13
29
12
37
3
31
42
35
7
34
19
22
47
27
32
14
23
44
8
45
28
6
40
26
5
24
38
2
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.66
11 -0.07
12 -0.02
16 0.36
17 0.36
18 0.5
19 0.15
2 -0.65
3 -0.57
4 -0.85
5 -0.99
6 1.36
7 -0.49
8 0.33
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
3 2 3 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050A1F800000001

> <PUBCHEM_MMFF94_ENERGY>
24.3115

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 11458693998324684215
12251169 10 11815892327886832070
12932764 1 18261961734473027352
14251717 144 18342173388452552043
14252887 29 17989211447159031122
14325111 11 18411417297975411769
177051 138 17846501422058486583
20201158 50 18334858341745319266
20279233 1 18186522132867551243
20281407 28 18334581252336341115
20645477 70 18272088288257601775
22485316 2 18342452673407158103
23557571 272 17313092038972089604
58051976 378 18338236084748076116
581208 293 18411695530051184994
8030462 33 17385726854933775040
94968 8 18412269419455406590

> <PUBCHEM_SHAPE_MULTIPOLES>
208.53
7.35
1.45
0.77
6.37
0.03
-0.1
1.41
-0.65
-1.03
0.01
-0.39
0.08
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.795

> <PUBCHEM_SHAPE_VOLUME>
124

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$