121581988
  -OEChem-06192423263D

 28 29  0     0  0  0  0  0  0999 V2000
   -5.5530    2.0632    0.0283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -0.6895    0.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    1.4516    1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -0.5144   -0.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -2.4626   -0.5333 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -2.7424   -0.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -0.4543   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -1.4167    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -1.2548   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -1.6801    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -0.9509   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    0.8208    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -0.1726   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    1.5992    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1254    1.1026    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    0.8557    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400    1.5575   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666    2.8876   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -1.0038    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -2.3557    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404   -1.9419   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.2421    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182   -0.9183   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692   -0.5723   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    2.5911    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    0.9786   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609    3.3923   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    3.5031   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 13  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 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121581988

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
8
24
14
18
31
34
15
10
22
27
21
16
4
5
28
11
9
23
30
25
7
26
2
13
12
3
19
33
6
20
17
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.3
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 0.62
17 -0.14
18 -0.3
2 -0.28
21 0.15
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.73
5 -0.34
6 -0.34
7 0.05
8 0.48
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 18 hydrophobe
1 3 acceptor
1 4 donor
5 2 5 6 9 10 rings
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
6

> <PUBCHEM_CONFORMER_ID>
073F31A400000001

> <PUBCHEM_MMFF94_ENERGY>
26.6258

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17603576461774814848
10498660 4 18413390955575360160
12173636 292 18270952574340087734
122479 349 18334576871232679690
12788726 201 17683798088125725834
12824470 246 8430320151243430910
13583140 156 17169813493424739795
13828863 39 14131337548856602780
14123255 52 18336549429742558036
1420 369 9655586201264775180
14251732 16 18260834813334412353
14251764 38 17900252018841014149
14251764 75 18337687410934280368
14415576 193 18341047419678533130
14528608 73 18413384337336491381
14767858 380 18197482125546674543
14774955 27 18334855004867141981
14787075 74 18410853296314425675
15196674 1 18411417319165184185
15342168 16 18407760326606841973
15342816 4 9078829731799033490
17810953 82 18334861580198685412
17834072 32 18335988687344623012
17959699 21 18337667491460958817
1798214 55 18411979195746300120
21524375 3 18411131433605720482
2255824 54 18195807362504446595
22620623 9 16629667600231806111
23559900 14 17986384499643171055
245318 6 17678476357036178460
2637199 183 18410019844803707926
270888 7 18262240040260343588
3472631 163 18341898476444469597
394222 165 18334006177490361970
44154327 71 18408605846738095644
474 4 18334013873849579467
5048184 11 18336830904571861492
5104073 3 18113053843888923387
6034566 193 18191889991790449649
633830 44 18409163294569567566
7808743 9 18192433189516057940
7970288 3 9943539487470185980
8199 26 18337111280173691612
9981440 41 18336543927752607826
9999458 23 18187647942981546070

> <PUBCHEM_SHAPE_MULTIPOLES>
345.62
10.69
3
0.88
2.01
0.09
-0.01
9.69
1.28
-2.03
0.45
-0.35
0.15
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.748

> <PUBCHEM_SHAPE_VOLUME>
196.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
