6351946
  -OEChem-06042102463D

 37 38  0     1  0  0  0  0  0999 V2000
   -1.2261   -0.6519   -1.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -3.6676    0.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -3.4456   -0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    0.8002    0.9250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -1.2025    0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150   -0.6019    0.5102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7009   -0.8332   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478    0.5415   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    1.5132   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -0.8078   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -1.4881   -0.1822 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2782   -0.5836    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    0.8863    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -2.9496    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    1.5279   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    1.5671    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    2.8859   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    2.9251    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    3.5845   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -1.2594    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763   -1.5036    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -1.2743   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776    0.7083   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    0.6381    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    1.7127   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    2.4658    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    1.1979    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -1.3283   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -1.3331    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994   -0.7925    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -0.8226   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102    0.9915   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    1.0651    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363    3.3991   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    3.4689    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    4.6416   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -4.6010    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 37  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6351946

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.57
11 0.36
12 0.14
13 -0.14
14 0.66
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
27 0.36
29 0.37
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.9
5 -0.73
6 0.33
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 2 3 14 anion
5 4 6 7 8 9 rings
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0060EC4A00000001

> <PUBCHEM_MMFF94_ENERGY>
36.4641

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17831330510652443644
104564 63 17476923454703091598
10498660 4 17904761433811411245
10871710 139 17617690677528726606
12035759 4 17904513739005204492
12173636 292 17905887333549052709
12788726 201 17398958171662414058
128993 33 18119812666503803045
13764800 53 17541943529877705328
138480 1 18338516318173263504
17134986 127 18192995039435475788
17357779 13 17550086083580641964
20510252 161 17619637220714850187
20559304 39 18342171155032323265
20645476 183 17975411631079317168
20671657 1 18342738524559865509
21041028 32 18122339073794064190
21524375 3 18127133193382941006
2255824 54 18410013217152718767
23419403 2 16835676217516372410
23558518 356 18048864492926321762
23559900 14 18338224991211638355
238 59 18337952414911045987
350125 39 18048600618619614266
4409770 3 16967165618864969447
474 4 18336542811118625633
549884 4 17772762794737510216
6438718 38 16761953885469835597
6442390 28 17834410281613939955
7364860 26 18412261714152208703
7808743 9 17398674991547049165
81228 2 17474396772634994682

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
5.7
4.55
1.07
6.07
3.17
-0.06
-3.38
-0.88
-3.79
0.16
-0.25
-0.33
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.28

> <PUBCHEM_SHAPE_VOLUME>
205.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
