16227666
  -OEChem-06192423203D

 23 24  0     0  0  0  0  0  0999 V2000
   -2.7583    1.9020   -1.2567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3026   -0.5885   -0.7203 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -1.2084   -0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -0.4113    0.4415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -1.7557    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -1.8264   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507    0.7075    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    0.5211    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -0.6427   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    1.4752    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -0.2787    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773    1.0015   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667    1.1043    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -2.5191    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124   -1.9618    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544   -1.8048   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -2.7670   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    0.7161    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    1.6686    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    2.4602    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.5137   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    1.6898    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    1.0167    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16227666

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
7
9
10
6
5
8
4
3
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
10 -0.15
11 0.57
12 -0.11
13 0.35
2 -0.08
20 0.15
21 0.15
3 -0.57
4 -0.66
5 0.3
6 0.18
7 0.48
8 -0.18
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
5 2 8 9 10 12 rings
6 4 5 6 7 8 9 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>
00F79D5200000001

> <PUBCHEM_MMFF94_ENERGY>
23.3747

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.284

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411136969607354000
10922523 26 18411422812528634764
11206711 2 18411699919708195711
12654215 9 18339356341041303604
12897270 3 18343586217801906169
12932764 1 18260833661360043379
13380535 76 18270401710735743466
13839132 238 18041555832787393957
13897977 150 18340768152420403745
14325111 11 18341615940330871704
14614273 12 18335134293889874741
15219456 202 18411702066901803605
15279308 100 18409735066823099420
15775835 57 18336270058988443069
16945 1 18127415553154517586
17844478 74 18262251018032585243
18186145 218 18342462512792215244
20201158 50 18272375226327009758
20281407 28 10159705698193224910
20361792 2 15267338526699034337
20645477 70 17988648454008147327
20653085 51 18260839206057548328
21028194 46 18410296938423211706
21501502 16 18336539422257761739
21524375 3 18409728486574778602
23402539 116 18189606319177058383
23402655 69 18202283593481598669
23557571 272 18113905970275561231
23559900 14 18201163174944666190
25 1 18339647719869668424
2748010 2 18271535307081295898
2871803 45 18340197587933305935
305870 269 17749664078456814035
353137 74 18270684138741546025
63268167 104 18270688558262620650
81228 2 17832987530599995011

> <PUBCHEM_SHAPE_MULTIPOLES>
262.4
5.78
1.99
0.94
0.41
0.16
-0.14
-1.86
-1.23
0.42
-0.23
0.19
-0.22
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.322

> <PUBCHEM_SHAPE_VOLUME>
156.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
