440120
  -OEChem-06042102413D

 33 32  0     1  0  0  0  0  0999 V2000
    3.2962   -0.9260   -1.3124 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6844   -1.4935    0.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -0.1306   -0.0319 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7681    1.6000   -0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.5544    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    0.4382    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    0.0335    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477    1.2558    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.0562   -1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646   -1.1213    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    1.0262   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    0.6512    0.4054 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3109   -0.7228   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340   -1.5530    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -0.6281    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    1.4300    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    0.5455   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -0.0131    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -0.9725    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    1.2471    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    2.0208    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969    1.4472    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    0.8047   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845   -0.9927   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    0.0725   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296   -0.7766    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153   -2.1031   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -1.1542    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    1.0569   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.0342    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7037    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    2.5434    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    1.6145   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  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
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
440120

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
8
17
21
12
19
5
20
10
3
4
16
15
11
6
2
13
7
18
9
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.9
10 0.5
12 0.16
13 0.91
2 -0.9
3 -1.01
32 0.36
33 0.36
4 -0.99
5 0.5
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
3 1 2 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0006B73800000001

> <PUBCHEM_MMFF94_ENERGY>
28.1293

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 16877662353492532745
11987891 27 17346309414665014245
12616999 72 17988371446372151492
12932764 1 17095234835114358121
13296908 3 18334294288106544065
13675066 3 17632577132612464691
14123238 8 18188209904749078233
14251717 144 18202280290651884662
14252887 29 18060703871077820098
14325111 11 18411701001881828585
177051 138 17775288244292119254
17834072 33 17703793643626991932
17834072 8 18341614755125860333
17834074 16 18262241126638798851
18186145 218 18186239519655980545
190213 19 18187643622048760769
1986462 14 18040997337005169711
20279233 1 17894633690373318968
20281475 54 18333450928233349435
20645477 70 18410295800584302650
20671657 53 18334013882461015656
20828058 21 15719391733158459891
22485316 2 18409727378504539915
23402655 69 18272653437155202500
23557571 272 16877651379708894500
300161 21 17846773027015877729
42 15 18343305864106993971
522135 26 18260268538327224040
573450 72 17704067374608655099
581208 293 17846495924669237398
633830 44 18412267211757528167
77779 3 18410295817605669585

> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
9.92
1.38
1.03
1.62
0.08
0.37
-1.38
0.27
-0.67
-0.14
0.33
-0.17
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.501

> <PUBCHEM_SHAPE_VOLUME>
157

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
