6452357
  -OEChem-10101916283D

 40 40  0     0  0  0  0  0  0999 V2000
    0.7921    4.0157    0.2653 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    0.3409    0.3483 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -1.5392   -0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    1.1422    1.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    0.6964   -0.7468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    1.7098   -0.6333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403   -0.6868    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -1.9888   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -0.4117   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532   -0.8636    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    0.4779    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    1.4032   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -2.5366    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -0.2484   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111    0.0873   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    2.3779    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496    0.7291    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -3.5102   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -3.2372    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    2.0422    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -2.8507   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -1.9570   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.1755    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -1.1890   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -0.3774   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023    0.5512   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2409    0.0423    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -1.0710    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555   -1.6923    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    0.1970   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    2.6457   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -2.0917    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -0.6878   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -4.2944   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -2.9941   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -3.9832   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -4.0193    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -2.5185    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -3.6883    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    2.8042    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6452357

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
20
2
8
9
27
25
12
38
30
29
33
15
18
36
22
3
16
32
37
35
31
28
14
7
34
26
11
24
5
10
4
6
19
21
13
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
11 0.57
12 0.1
13 0.28
14 0.08
15 -0.15
16 0.18
17 0.18
2 -0.18
20 -0.15
3 -0.36
30 0.37
31 0.4
33 0.15
4 -0.57
40 0.15
5 -0.41
6 -0.52
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 13 18 19 hydrophobe
4 7 8 9 10 hydrophobe
6 12 14 15 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0062748500000001

> <PUBCHEM_MMFF94_ENERGY>
65.1918

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.094

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18123745611559862816
114674 6 18259991495731065187
12506688 2 18336827468439327318
12553582 1 18195254321071680151
13140716 1 18049728708790680539
13533116 47 18341896316560819523
14178342 30 18341612564603161048
14251705 54 18265333915213561098
14251757 5 17045162796486808102
14790565 3 18265622155296980908
14844126 61 16964912724109535082
14863182 85 18336839640735678494
15375462 189 18412548695155309714
17138139 8 16980939712618157215
19591789 44 18411135870696892190
200 152 18130499838438047205
20028762 73 17985827261980553254
20645477 70 18335128839334150063
21197605 99 17760944226446288363
21421861 104 18118410544686701344
21452121 199 18191011318943300930
2255824 54 18338806739530071556
23184049 29 18048595915635407550
23559900 14 18339349890143278625
33824 294 18410008883419583527
474229 33 18335982051920265740
7097593 13 18270415905576322233

> <PUBCHEM_SHAPE_MULTIPOLES>
393.63
8.35
4.26
1.02
6.89
0.62
0.14
2.32
1.27
-3.81
0.42
0.71
0.23
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.228

> <PUBCHEM_SHAPE_VOLUME>
237.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$