64544472
  -OEChem-04262406403D

 34 35  0     1  0  0  0  0  0999 V2000
    1.7736   -2.3470    0.2537 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    2.0984    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -0.0461    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    0.2061   -0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    1.2865   -1.3977 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    0.5601   -0.1085 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3075   -0.3432    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -0.5701    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.7571    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    1.6171    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -1.7116    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    0.6864    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -1.6461   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    0.8668    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419   -0.2093    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.4658   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    2.9718   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1822   -1.1969   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908   -0.0338   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    2.2934    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    2.2204    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    1.1306    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -2.3517    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    1.5354    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -2.6414   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -2.3441   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    0.6135   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    1.8689   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    3.9083   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    2.5313   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    3.1900   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910   -1.5649   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0593   -1.9782    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316   -0.8858   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64544472

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
15
14
17
23
2
9
11
4
3
18
6
19
5
22
21
20
8
7
25
13
16
12
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
11 -0.11
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.15
17 0.28
18 0.28
2 -0.36
23 0.15
24 0.15
25 0.15
26 0.15
27 0.36
28 0.36
3 -0.36
4 -0.57
5 -0.99
6 0.45
7 0.05
8 0.05
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
5 1 4 7 9 11 rings
6 8 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03D8DED800000001

> <PUBCHEM_MMFF94_ENERGY>
55.7785

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410014376719542418
10498660 4 18341613672694193120
10608611 8 18340202990669419472
10670039 82 18261407641465188964
11715629 250 18412258433060620296
12107183 9 17687177591531440754
12173636 292 18411976953425186254
12390115 104 17987535727383361937
12916754 54 18271811155366265595
13081056 2 18272652363687340848
14415576 193 18410296870152361854
15196674 1 18339923723068528603
15342168 16 17750241468533364038
15442244 35 18194401078858578034
15536298 74 18412827958714772166
17492 89 18339079259732559235
17834072 32 18194121807147556957
18186145 218 18128542552667862018
20279233 1 15430038746770807682
20510252 161 18272089357925653841
20645477 70 18342459201631549310
21267235 1 18411989026821315746
21652331 79 18412543236262517041
21709351 56 18336262319847922158
23352939 185 18060422451872433369
23366157 5 18043818576152128970
23402539 116 18341606036685134439
23557571 272 18272942613161184492
23559900 14 17912640211871198798
245318 6 16809563181825311940
3545911 37 18409450310438834886
4214541 1 18339642226727790218
4340502 62 17095241428137441619
4463277 17 18342739629110311115
474 4 17894918464138061782
5104073 3 18337673014224179099
5281201 14 18129671798692046558
5486654 2 18337675329523124919
57096353 35 18341609343198107166
58051976 378 18411138064913685430
7364860 26 18270681961884411406
77779 3 18339644438514842722
7808743 9 18051407676738850808
9709674 26 18340211782315318519

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
10.13
2.59
0.81
1.38
0.94
-0.07
2.34
-0.64
-0.7
-0.07
0.56
0.26
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.68

> <PUBCHEM_SHAPE_VOLUME>
205.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$