65433981
  -OEChem-04262418573D

 32 33  0     0  0  0  0  0  0999 V2000
   -1.0292   -2.2513   -0.6254 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -2.2754    0.7942 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893    2.0430    0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    1.6474   -0.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -0.3559    0.0827 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    0.7601   -0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212   -0.0999   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -0.0764    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    0.6995    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    0.4827   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -1.4728   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.0594    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    1.1847   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934    0.1261    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958    0.4795   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -0.7817    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    1.4627   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -2.0462   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555   -1.2467    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741    2.7798    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -1.2921    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    1.9983   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973    0.6818    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565   -1.5564    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    2.4493   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -3.1150   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417   -1.6944    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    1.6743   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    0.0478    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    3.8284    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    2.4688    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    2.7415   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65433981

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.54
11 0.19
12 0.19
13 -0.15
14 -0.15
15 0.1
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.28
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.36
4 -0.57
5 -0.55
6 -0.9
7 0.09
8 0.12
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
6 7 9 11 14 18 19 rings
6 8 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03E6717D00000005

> <PUBCHEM_MMFF94_ENERGY>
78.1158

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17908984654027313495
10616163 171 18411702118499907719
11315181 36 18334294305502996220
12107183 9 17905042547630600170
12173636 292 18342731919037308053
12236239 1 18187081771348367974
12251169 10 18410855468739228029
12390115 104 18059029276177289945
13140716 1 18192716640019352411
13167823 11 18409448094077402618
14445660 50 18410013204204143048
15042514 8 18196938988267190279
15196674 1 18410011009802960810
15442244 35 18337389331586726650
17492 89 18410012104835784691
17804303 29 18272370923080885585
1813 80 17023191491603754558
19050596 39 18407757045293895602
19422 9 18335139795220715427
200 152 18409726300372887458
20281475 54 18335976498068752546
20510252 161 18202289091387721969
21033648 29 15769770221887219802
21065198 48 18408319960692581714
21267235 1 18336836376217583326
21421861 104 17824255995784542794
21673915 165 18407758149121725986
2297311 6 18130801086811049373
23402539 116 18272364313432133613
23402655 69 18409167697485564924
23557571 272 18201727262331269340
23559900 14 18270390706660422137
34934 24 18260260811380585953
350125 39 18412265047627163649
3545911 37 18410011043814448692
4214541 1 18411419496724451564
474 4 17749393736473216868
5104073 3 18335978693002672512
573450 72 18409722954566938449
7097593 13 18045210549145529738
77779 3 18411138034896062098
9709674 26 18410017636690078894

> <PUBCHEM_SHAPE_MULTIPOLES>
375.34
10.99
2.45
0.72
6.99
0.3
0.01
1.72
0.94
-2.35
0.16
0.01
0
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.691

> <PUBCHEM_SHAPE_VOLUME>
205.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$