53377418
  -OEChem-04262409573D

 38 41  0     0  0  0  0  0  0999 V2000
    2.8367   -4.6547    0.6214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -1.8114    0.2669 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    1.7438    2.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.6960   -0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -0.2927    1.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    0.0459   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    1.0149   -0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.2382   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.9971    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    2.2150   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.3045    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.1264   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    0.8650    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    3.4481   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    3.4017   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -2.4723    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203   -2.1441   -1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899    4.6348   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    4.6118   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -3.4792   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708   -3.3159   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    0.8288   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -0.5755    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125   -1.0698    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -2.4818    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -3.0129    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -0.4324    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    3.4822   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    3.4747   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    0.1785    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660   -2.6077    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -2.0301   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    5.5767   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    5.5366   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   -4.3913   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693   -4.1009   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971   -0.4550   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447   -3.0725    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4 22  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377418

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.12
10 0.12
11 0.12
12 0.18
13 0.63
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 0.71
23 -0.05
24 -0.15
25 -0.15
26 0.16
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.55
6 -0.63
7 -0.55
8 0.09
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 donor
5 2 23 24 25 26 rings
6 11 12 16 17 20 21 rings
6 5 6 9 11 12 13 rings
6 8 10 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10

> <PUBCHEM_CONFORMER_ID>
032E798A00000001

> <PUBCHEM_MMFF94_ENERGY>
73.3223

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 16189401283181958375
107951 10 16741729494152573568
11014199 57 18410855456255869822
11552529 35 18130504150305410362
12107183 9 18340782515629740723
12156800 1 14892048635102715902
12553582 1 18409450327534041756
12788726 201 18116984486368226259
13004483 165 18337946805741688785
13140716 1 18341049631992716704
13402501 40 16322870441179060558
13785724 45 18340787987012523639
138480 1 15024425196574811734
13911987 19 17682131202970702884
14251757 5 17764605222283123686
14279260 333 16814906387530455946
14790565 3 10338435149279643175
14844126 61 18046898287015037002
15230672 131 17184761191313640782
16719943 64 17040912067443919330
16728300 4 17175180093647109459
17859628 97 16968008940268191418
19930381 70 18192148415408508130
20028762 73 17695348470896972644
20775438 99 17691071172759150189
20775530 9 18411412934241543114
21133410 171 17396923168929454618
21133410 52 17765411534105987054
21421861 104 17981913018149933579
23728640 28 17833259831552382768
238918 7 17188409370023143071
3383291 50 17615958920581191755
3882209 13 17832097789628561378
463206 1 18262240044143769642
5265222 85 17257941391027888326
5309563 4 18409448132642989630
7097593 13 18342187699283517505
9981440 41 17184463218633082177

> <PUBCHEM_SHAPE_MULTIPOLES>
514.11
7.62
7.16
1.18
10.6
1.59
0.18
-6
1.69
-4.25
-1.85
-1.1
-0.58
-1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1119.097

> <PUBCHEM_SHAPE_VOLUME>
278.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$