53206458
  -OEChem-04252414533D

 45 47  0     0  0  0  0  0  0999 V2000
    0.4148    6.0632    0.4092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568    1.2313   -0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -2.7016    1.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -0.0837    0.0430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -1.7446   -0.1605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952   -1.5545    0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567   -0.3095    0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -1.3987    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -2.4974    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666   -1.5862   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -3.7835    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    2.3294   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    1.1254   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -2.3366    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -2.8722   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176   -3.9707   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -1.0008   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -0.7588   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    3.5428    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    2.2706   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    4.6973    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    3.4251   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -0.5837   -2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    4.6385    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -0.7768   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -0.5163    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1025   -0.5485   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548   -0.2995    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -0.0359    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417   -0.7944   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -4.6490    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361   -3.0199   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -4.9721   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    3.6102    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    1.3595   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -1.4712   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    5.6357    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    3.3661   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    0.0638   -2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -0.0088   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -1.4765   -2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -0.9888   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730   -0.4857    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225   -0.5591   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.1041    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 36  1  0  0  0  0
  6 17  2  0  0  0  0
  7 27  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53206458

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
10 -0.15
11 -0.15
12 0.09
13 0.54
14 0.54
15 -0.15
16 -0.15
17 0.3
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.06
24 0.18
25 -0.15
26 -0.15
27 0.16
28 0.16
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.37
37 0.15
38 0.15
4 -0.55
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.37
6 -0.51
7 -0.62
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
6 12 19 20 21 22 24 rings
6 7 18 25 26 27 28 rings
6 8 9 10 11 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_CONFORMER_ID>
032BDDBA00000001

> <PUBCHEM_MMFF94_ENERGY>
96.6011

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18047194051822766475
10050765 1 17690280830907391815
10256941 240 17611718156279506108
10411042 1 18267022936994096063
10937287 8 17762056540917171453
1100329 8 18410015451237118213
11059845 2 17760057659675953826
11476731 47 16246302646038960549
12107183 9 17757541964007975618
12156800 1 15579441538020290671
12166972 35 17604990492982555823
12293681 160 18187914093762994507
12788726 201 18261968422174996006
13540713 4 17538835194450746155
138480 1 15816503520617144269
13911987 19 18118951513509334701
14647877 51 18194959879673150729
14784336 7 18042388300677196482
15400415 2 17690560789459966776
15419008 47 18059575832366786042
15961568 22 18196087979241545984
15968369 153 18058158609377112068
17627616 140 17974300008177140596
17818456 19 18190167985030593906
21033650 10 18190486912375242190
21133410 127 16889502741084335684
21133410 221 17627184054481817424
2132832 1 18115030826210043358
21344244 246 17476343381274977935
21796203 349 17901991626671748681
23557571 272 18343591732730253886
23559900 14 18122337149807211379
373842 8 18121491617145152656
469060 322 18339381715708355587
508706 21 18271236119833848288
550186 7 18271529689295981830
6371009 1 17471551253711402433
6700243 42 17842313429755905718
7808743 9 18267021652888123384
9981440 41 17975419005828328329

> <PUBCHEM_SHAPE_MULTIPOLES>
546.43
10.94
7.67
1.16
17.31
12.98
-0.09
-9.22
-0.63
-8.18
1.43
1.21
-0.57
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1173.284

> <PUBCHEM_SHAPE_VOLUME>
300.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$