439280
  -OEChem-06042102403D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.5560   -2.7272   -0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -0.6733    1.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -2.1309    0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    2.4711    0.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -0.1434   -0.6597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    1.2250   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    0.8030   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    0.4128   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    0.2539   -0.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6657    1.2187    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    2.4848   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -0.9348   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454    0.7424    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563   -1.4249   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -0.5975    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -0.9798    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    0.0414   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    1.6544   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    1.0185    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    3.3898    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048    3.2650    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -1.5834   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980    1.3859    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093   -0.9931    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -0.4070    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4331    0.6542   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -3.1564   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -1.4755    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  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 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439280

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.15
11 -0.3
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.66
2 -0.65
20 0.15
21 0.27
22 0.15
23 0.15
24 0.15
25 0.36
26 0.36
27 0.45
28 0.5
3 -0.57
4 0.03
5 -0.99
6 -0.18
7 0.18
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
3 2 3 16 anion
5 4 6 8 10 11 rings
6 8 10 12 13 14 15 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>
8

> <PUBCHEM_CONFORMER_ID>
0006B3F000000001

> <PUBCHEM_MMFF94_ENERGY>
22.2872

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.895

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18342443829747898495
11578080 2 17970038197553892828
12382932 28 18341892991338286570
12553582 1 18410007775492250307
13221675 6 18335709333833303842
13538477 17 18408602526527681980
14787075 74 18120372327071392708
15001771 113 18337389456335846577
15076042 46 18196088833196037888
15375462 189 18261397783792063763
16752209 62 18265885874656804573
16945 1 18412257311763231533
17804303 29 18055355738887743814
20291156 8 18409450314385687983
20442098 301 18410855421689896378
20510252 161 17986679164337711073
20645477 70 17762889266857880839
20871998 184 18272652298909481797
22112679 90 18271258230082654509
22445834 79 18335424542951936721
23236772 104 18187371999669089520
232386 152 18339932609361236605
23388829 49 18408324410183878252
23463225 33 18409454656681754117
23552423 10 18048600618756654013
23559900 14 18272089371201244460
23598294 1 18267874882200798153
2748010 2 18197492037914403189
3312278 4 18335704957071770740
34934 24 18409165523731271621
427121 178 16123353263213568689
6338986 31 18198323234440111703
7364860 26 17983294021470260577
74978 22 18339920541020066797

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
5.24
2.52
1
1.62
0.05
0.21
-2.14
0
-0.89
-0.04
0.38
-0.14
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.566

> <PUBCHEM_SHAPE_VOLUME>
166.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
