554612
  -OEChem-06191320403D

 23 23  0     0  0  0  0  0  0999 V2000
    0.0244    2.5790    1.4508 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -0.8193    0.5336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    0.5006   -0.9384 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.4054   -2.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    1.9364   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    0.0512    0.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    0.1821   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -1.3261    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    0.9468    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -0.8924   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -1.7512    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    0.6374    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -1.2022   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -0.4369    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    0.7757    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -1.3831    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -2.0209    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -1.5136   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037   -1.7088    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -1.0928    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -2.7751    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    1.2267    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -2.0428   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
554612

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.08
10 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.42
18 0.15
2 -0.18
22 0.15
23 0.15
3 1.45
4 -0.65
5 -0.65
6 -0.91
7 -0.01
8 0.36
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0008767400000001

> <PUBCHEM_MMFF94_ENERGY>
18.1554

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18341899614636740971
10857977 72 17632863027168473625
11578080 2 18189872314786205620
11680611 10 18265914461658543792
14817 1 13322595116414349916
15375462 189 18339639044098956442
15375462 478 18340759339084170090
16945 1 17968957386376512557
19765921 60 17904498641636561076
20388701 513 17916584224261493177
20559304 39 18271814539815935709
20645477 70 16660644094097591003
20671657 53 17458340789076106570
21524375 3 16978695634818306241
232386 152 18341888593413315690
23419403 2 17980156955756208421
23552423 10 17767962400475343693
23598294 1 18200881660226670776
2748010 2 17487075383381167637
4072396 5 18201719510379432819
5902787 121 18200875205244258867
7364860 26 17344357893290300713
81228 2 17701272334299231937
90316 7 18130494237225719600

> <PUBCHEM_SHAPE_MULTIPOLES>
289.05
5.53
2.3
1.66
2.38
2.09
0.07
-3.16
-2.76
-0.39
-0.52
-1.71
-0.36
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
546.885

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$