53301247
  -OEChem-05052423423D

 49 52  0     1  0  0  0  0  0999 V2000
   -5.9538    1.7789    0.3147 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    1.4639   -2.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -0.7577   -2.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -1.8775    2.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    0.4287    0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    1.8016    2.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    0.0599    1.4143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -0.1082   -1.0169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0594    0.7173    0.3047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2761    0.5046   -1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    0.9807    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -1.5985   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    0.8736   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    0.1297   -1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -2.1442    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683   -1.3152    1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    1.3382    1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    0.9163    2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    1.1214   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -2.4760   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -3.5185    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807    1.5766    1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    1.4702    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -3.8409   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -4.3602   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    1.1063    2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287    1.8335   -2.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    3.3358   -2.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184    0.5595    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    1.6945    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    1.4147   -2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -0.1873   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    1.4380    2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    1.8956    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    0.4574    3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867    1.0414   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -2.1074   -2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -3.9566    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    1.8540    2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -4.4959   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -5.4220   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    1.3402   -3.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.5215   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    3.6652   -3.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    3.8431   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    3.6539   -3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    1.6022    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    0.1969    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.0523   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 26  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 17 22  2  0  0  0  0
 17 33  1  0  0  0  0
 18 26  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301247

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
30
28
24
33
5
46
21
35
38
7
23
9
20
42
40
2
32
16
8
14
3
12
18
39
4
11
19
36
10
43
37
27
34
15
41
31
29
22
44
45
6
13
26
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.14
11 -0.14
12 -0.14
13 -0.14
14 0.66
15 0.09
16 0.54
17 -0.15
18 0.36
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.18
24 -0.15
25 -0.15
26 0.66
27 0.28
29 0.28
3 -0.57
33 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.43
6 -0.57
7 -0.66
8 0.2
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 6 acceptor
5 8 9 10 11 13 rings
6 11 13 17 19 22 23 rings
6 12 15 20 21 24 25 rings
6 7 8 9 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
032D4FFF00000001

> <PUBCHEM_MMFF94_ENERGY>
81.193

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.827

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17988349460081070106
11421498 54 17768562433176561417
11578080 2 16910913963958908864
11582403 64 17533808101800111805
12156800 1 18053388983094485723
12788726 201 17831594436619571495
14251757 17 15841004264415416969
14468879 13 16843299432395628312
14713325 29 17557409174919590402
14955137 171 17458347399410602624
16945 1 17313106310984532631
17980427 23 17676755540103107489
1813 80 7853568024179587157
20600515 1 16170529269332814194
20691752 17 17774177707399424961
21033648 29 18266719343115412568
21421861 104 17629477493992048905
22149856 69 15516392479258828575
23419403 2 16196248968072956007
23559900 14 17973740073680306341
27425 322 18129644413596088489
35225 105 18121799466876958347
404807 78 18263912406764086743
4340502 62 18343581820588974913
469060 322 16881839457789581450
497634 4 17469835264675976232
57527585 103 16412984623384709622
6669772 16 17988917851948310466
9999458 23 18058155138114414067

> <PUBCHEM_SHAPE_MULTIPOLES>
564.35
6.54
4.19
3.1
6.66
5.37
-0.13
-7.52
1.57
-0.6
-1.67
-3.04
-1.6
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1231.373

> <PUBCHEM_SHAPE_VOLUME>
308.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$