188824
  -OEChem-06042102393D

 34 33  0     1  0  0  0  0  0999 V2000
   -0.3412   -0.5479   -0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    3.6896   -0.0410 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8974    1.8321   -1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.6722    1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -0.6724   -0.0771 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7188    0.6211    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.3397    0.7538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6335   -1.4296    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.5312   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -0.3501   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    1.5969    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    2.4487   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -0.9800    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -1.9031   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -2.4414   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567    1.1316   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    1.2383    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -0.1457    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -1.8285    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -2.2663    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -0.7520    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -2.1923   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -2.1965   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -0.9026   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292    0.1747   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    0.2839    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -1.2856   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    1.4190    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    2.2326    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -1.3472   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -2.7411   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -1.6266   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -3.1061   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493   -3.0061    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
188824

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
31
36
26
6
13
5
33
35
37
23
21
34
32
8
19
7
18
27
28
22
4
16
12
30
9
17
29
3
10
20
25
14
15
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
12 0.91
13 0.66
14 0.06
2 -0.9
3 -0.9
4 -0.57
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 2 3 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002E19800000001

> <PUBCHEM_MMFF94_ENERGY>
44.3962

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17328861509525674397
11322862 65 17983312425494619519
12138202 97 18123187901097115268
14817 1 14426280605987407217
15490181 8 17401490342645694960
15502708 8 18338515231525269837
15852999 172 17553182330121230566
15906896 17 18044661888658526401
16945 1 18268143167327213040
20339313 130 18194124233909288411
20361792 2 18339921635857302191
20645476 183 17831024520329143326
20645477 70 17763453320654982631
20671657 53 18268708484056105871
20708731 107 17832424572314731391
20711985 344 18335983069099748706
20871998 184 18267039257711117193
21339142 126 18339368474134114722
21524375 3 17539969477019985448
22112679 90 18124909912241869209
2255824 54 17835802271998530767
23402539 116 18334580165820677182
23419403 2 17628601371649592369
23557571 272 18410853270079962894
23559900 14 17625265209397327142
23598291 2 18127428949558511987
2748010 2 18198603600940635329
3060560 45 17400915800712821877
6992083 37 18200053805781344835
7364860 26 17764308736099566775
81228 2 18337112271984050705
88987 49 18194396693976218882

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
4.79
3.3
1.18
0.94
3.18
0.08
-4.51
-0.49
-1.97
-0.58
0.12
-0.1
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.797

> <PUBCHEM_SHAPE_VOLUME>
172.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
