53301267
  -OEChem-05122419023D

 52 55  0     1  0  0  0  0  0999 V2000
    0.3337    2.4897   -1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    0.6333   -2.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -2.1823    1.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.2245    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108   -0.3230    2.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -0.0942    1.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    0.3909   -0.9025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5552    0.7154    0.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9965    0.9319   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    0.5439    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -1.0982   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208    0.6861   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    1.1556   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.9547   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378   -1.4325    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    0.5407    2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    0.3350    2.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014    0.6256   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -1.6494   -2.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -3.3297   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    1.2337    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    0.2579    2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677    0.4034    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -3.0155   -2.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -3.8573   -1.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    3.3389   -2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667    0.2828    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    4.7785   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -0.6308   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    1.7703    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    0.4171   -2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024    2.0068   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    1.2573    2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.2250    3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.2347    3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306    0.7451   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417   -1.0170   -3.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -4.0076    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.0388    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    1.7112    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113    0.0909    3.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    0.3467    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -3.4182   -3.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -4.9208   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    3.2081   -3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    3.0727   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069    5.0533   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206    4.9196   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    5.4569   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449   -0.3017   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816   -1.6669   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.5680   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 12 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 21 27  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301267

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.43
10 -0.14
11 -0.14
12 -0.14
13 0.66
14 0.09
15 0.54
16 0.3
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.06
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
27 0.66
29 0.28
3 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.43
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.66
7 0.2
8 0.44
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 acceptor
5 7 8 9 10 12 rings
6 10 12 17 18 22 23 rings
6 11 14 19 20 24 25 rings
6 6 7 8 11 14 15 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>
032D501300000001

> <PUBCHEM_MMFF94_ENERGY>
78.5144

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 16773788229830355726
10948715 1 16487255447913007139
11421498 54 17340739237752051881
11578080 2 17694806024585269761
11582403 64 17468237703617405685
12156800 1 17412476001642650879
12788726 201 17479746352107808439
14713325 29 17686059397344370900
14787075 74 16516265010145362568
14955137 171 18114189639664373640
16945 1 17907624351694238655
17980427 23 18334289847570055969
20600515 1 17024029250792323125
20691752 17 17274562969791710889
20905425 154 17168730607652185797
22149856 69 15069777235088798353
23419403 2 17764873494023249175
23559900 14 16735783438507213770
25222932 49 16382587718334796531
35225 105 17769391743868748571
404807 78 18052791893454345263
469060 322 17827037922852793635
497634 4 17405376408166245464
57527306 92 17821736009633692148
5845 1 10607072799091091927
81228 2 17908393068888255898
9999458 23 17775567498723330361

> <PUBCHEM_SHAPE_MULTIPOLES>
562.48
5.76
4.04
3.15
2.31
0.77
0.13
-2.18
4.17
-1.58
-4.13
-0.88
-0.89
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1231.734

> <PUBCHEM_SHAPE_VOLUME>
304.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$