53384691
  -OEChem-05062409513D

 44 47  0     0  0  0  0  0  0999 V2000
    1.5067    2.6808    0.2232 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897   -0.9708    0.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    3.1829    1.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    3.5477   -0.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    2.2645   -0.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359    1.0799    0.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881   -1.9283    0.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    0.1557    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    1.2025   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    1.2235    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -1.2317    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707    3.1244   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    2.4556   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    0.2662    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -1.9196   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    0.8189   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    0.4959    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   -1.0409    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -0.3134   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113   -0.6362    1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1697    1.4001    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -1.7487   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -2.7585    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525   -2.2511    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -2.4168   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -3.4266    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -3.2558   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    4.1175   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    2.8382   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416    1.3671   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.7867    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -0.6195   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -1.1956    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683    1.8161   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275    1.0920    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    2.1928    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.1060   -2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -2.9013    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960   -1.9702    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -2.9805    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -2.7538   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -2.2842   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -4.0784    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -3.7753   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53384691

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
18
24
14
38
39
29
11
6
25
20
28
37
26
12
23
32
30
4
17
31
40
21
3
35
8
2
36
5
16
19
13
22
33
27
15
7
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.29
10 -0.01
11 0.23
12 -0.3
13 -0.15
14 -0.04
15 0.05
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.02
20 -0.15
21 0.18
22 -0.15
23 -0.15
24 0.14
25 -0.15
26 -0.15
27 -0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
37 0.15
38 0.15
4 -0.65
42 0.15
43 0.15
44 0.15
5 0.58
6 -0.71
7 -0.41
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
5 2 7 8 11 14 rings
5 5 6 9 12 13 rings
6 10 16 17 18 19 20 rings
6 15 22 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032E95F300000001

> <PUBCHEM_MMFF94_ENERGY>
59.5175

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.617

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17043430507601631975
10759866 29 18115038505991337540
11513181 2 18057329598419714766
11578080 2 17057234751238311618
12156800 1 16755581391100553268
12422481 6 18267886032843227851
12553582 1 18193545890740343804
12592029 89 18410580595807844123
12633257 1 18411143502268175721
12788726 201 18270698484459854444
13122387 1 15889398942557525132
13140716 1 18340203089670250505
13402501 40 18341333301544858118
14178342 30 18055640520826099520
14251751 93 18263640659027977406
14251757 5 18336281102009036766
14725015 67 18336818719443395555
16110190 28 18338506539165616840
17093844 170 18341331111338059274
19319366 153 17676486198662118546
19591789 44 18409730707473485351
19930381 70 18048875496199926426
20905425 154 17909267983980827558
23559900 14 18412265055774019204
3052486 1 18118972386881685222
3298306 158 18265883662754052029
338550 245 18262244291776144068
3524813 1 18130217160543458954
3680242 22 18264215711887996395
392239 28 18189353315702402187
508706 21 18192995906971241303
59755656 215 18195245503435132942
6138700 20 18339364063261009806

> <PUBCHEM_SHAPE_MULTIPOLES>
526.95
8.61
4.7
1.17
1.52
0.68
-0.02
-1.25
-0.82
-0.72
0.07
-0.78
0
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1148.971

> <PUBCHEM_SHAPE_VOLUME>
289.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$