71421536
  -OEChem-04232410063D

 38 40  0     0  0  0  0  0  0999 V2000
   -1.4525    3.3298    0.6907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    1.0592   -1.4319 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    0.5874   -0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1732   -2.0635   -0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899   -0.9674   -0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    1.2944    0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533    0.7537    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -0.5825   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019    1.1446    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864    0.2022   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -1.1238   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   -1.5047   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    1.6456    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -0.0082    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.4314    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -0.0813    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.3423    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    0.6094   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -1.1743    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    0.2075   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703   -1.5764    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    1.9671   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524   -2.7445    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500   -0.8853    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    2.1872    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188   -2.5475   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -1.4756    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    1.3687   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    1.4616   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110   -1.7285    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470   -2.4244    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006    2.2697    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144    2.6061   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2556    2.0932   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4924   -3.4538    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2563   -2.0369    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9866   -3.2995    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8851   -1.2093    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  3  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71421536

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
6
2
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.08
11 0.08
12 -0.15
13 0.49
14 0.65
15 -0.18
16 0.03
17 -0.18
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 -0.15
22 0.28
23 0.28
24 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
38 0.15
4 -0.36
5 -0.62
6 -0.62
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 6 acceptor
3 5 6 14 cation
6 16 18 19 20 21 24 rings
6 5 6 7 8 13 14 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0441CE6000000005

> <PUBCHEM_MMFF94_ENERGY>
89.2479

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.558

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18333450941503645866
10411042 1 18268708502111363111
10595046 47 18335139783195572186
10968037 39 18409168822181356140
11315181 36 18060422425611927897
11524674 6 16487253287708332767
11963148 33 18272644667186328798
12107183 9 17543907907007791322
12166972 35 18040718103759132828
12236239 1 18259703393819730630
12788726 201 18340485565110409264
13288520 33 18342175592234777743
13533116 47 18114456778673240490
13782708 43 17346873460136055822
13862211 1 18271801371736934871
14251752 14 18334852784163282437
14251764 18 18410855460745470203
15183329 4 18260541216957815438
15419008 47 17346875642285547552
1577012 14 18259704493447318574
15927050 60 17552071127782599868
16087824 20 18268991987312980497
17093844 174 18271801324692124739
18681886 176 18339921619257415504
18927931 339 18060134354024276111
19427546 20 18408886205171262373
21150785 3 17676487297946938014
21236236 1 18201438013384969665
21267235 1 18340207500955110683
220451 1 18334294249494205346
2297311 6 18131637789748711552
23035841 295 18411698768672739097
23081809 10 18186518804690013098
23402539 116 18412820283317778255
23522609 53 18194711265797703240
23536379 177 18260265235529171322
23559900 14 18270953639418234624
29717793 49 18409451359096644526
3004659 81 18408602570152542560
335352 9 18413384333706318333
34797466 226 17489313031937209740
350125 39 18410854339537895176
397830 11 16342275047497902570
4073 2 17676494968974982458
4258327 124 16371871693452906390
4325135 7 18408887313594006532
497634 4 18334012761849039868
5104073 3 18201435912902882193
559249 180 18411132533301828055
59755656 215 17203332183002146214
59755656 520 17167864153803209827
636775 8 18264781015526317438
67856867 119 18336266846738554052
7226269 152 18410855426354291393
999808 66 17967823794811491243

> <PUBCHEM_SHAPE_MULTIPOLES>
475.95
20.11
2.5
0.89
20.43
0.59
-0.06
-3.36
-3.9
-3.96
0.44
1
0.04
-1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1018.966

> <PUBCHEM_SHAPE_VOLUME>
266.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$