6637
  -OEChem-10091912103D

 26 26  0     0  0  0  0  0  0999 V2000
    1.4751   -1.0737    0.2259 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -1.0241    1.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -2.3336   -0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    0.1191   -0.6474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -0.5073    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    1.5203   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    0.3540    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -0.9160   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    0.3979   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    0.8066    1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -0.4633   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    2.2380   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137    0.8821   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -0.0312   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    2.0246   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.5779    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    0.6876    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -1.5801   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    1.4794    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205   -0.7858   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    1.7550   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787    2.2244   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.2806   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562    0.1388   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    1.0689    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    1.8107   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6637

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.45
10 -0.15
11 -0.15
13 0.14
14 0.42
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
3 -0.65
4 -0.91
5 -0.01
6 0.36
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000019ED00000001

> <PUBCHEM_MMFF94_ENERGY>
11.899

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18409167705622124229
12326174 3 18041559131480831618
12932764 1 17386007213562016291
13571099 52 17821729467765366908
14115302 16 17775279430898181558
14123255 52 18339081596073033236
15219459 52 18200878357491804271
15775835 57 18410858806061114676
16945 1 18265330595504346307
170605 34 18334298690458578296
18186145 218 17604432877995070421
19765921 60 18336261357258198648
19786989 88 18334846217216147039
20559304 39 18201153239524676739
20645464 45 16370720452568863497
20645476 183 18201998824470726743
20711985 344 15266520438371094819
20820808 20 18412826906036107320
21499 59 18338238279344378708
21524375 3 18189615128218058588
21947302 44 17894351064076594168
23419403 2 12814377610768043723
23552423 10 18201154343569044871
23557571 272 15911900916029133863
25 1 18335988652879168644
305870 269 18335138739165201764
3248919 1 18340474591701244643
3286 77 17168981175928112203
369184 2 17603584089219981627
5084963 1 17914334580711300939
7364860 26 18343021047761940454
8030462 33 17560799896854514643

> <PUBCHEM_SHAPE_MULTIPOLES>
254.66
5.89
1.92
1.16
1.3
0.06
0.26
-3.64
-0.99
-2.01
-0.26
0
0.15
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.885

> <PUBCHEM_SHAPE_VOLUME>
153.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$