53377454
  -OEChem-04262414253D

 45 48  0     0  0  0  0  0  0999 V2000
   -2.5382    1.6932    2.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -1.1052    1.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    1.7611   -0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   -0.3207    1.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    1.0620   -0.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    0.1005   -0.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    2.2731   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286    1.0214   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    2.2609   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -1.2995    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -1.0806   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    0.8432    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447    3.4820   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    3.4575   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -2.4754    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -2.0653   -1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    4.6787   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -0.5216   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    0.8850   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    4.6666   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -3.4491   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -3.2450   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -1.4569    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -0.9009   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127   -2.7716    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -2.2155   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -3.1509    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -2.1271    1.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305    3.5079   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886   -0.4905    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    0.2251   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    3.5395   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769   -2.6426    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.9192   -2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    5.6198   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    5.5992   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306   -4.3672   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -4.0042   -2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -0.1894   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -3.5525    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -2.5114   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -4.1745    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -1.6708    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -2.4981    2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -2.9316    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377454

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
17
34
26
46
11
37
7
18
51
22
45
27
41
48
8
9
31
25
13
44
21
29
36
40
39
42
12
15
35
30
10
24
47
19
14
50
6
33
28
49
23
16
3
5
32
20
43
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 0.12
11 0.18
12 0.63
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 0.54
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.28
29 0.15
3 -0.57
30 0.37
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
5 -0.55
6 -0.63
7 0.09
8 0.36
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
6 10 11 15 16 21 22 rings
6 18 23 24 25 26 27 rings
6 4 6 8 10 11 12 rings
6 7 9 13 14 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
032E79AE00000001

> <PUBCHEM_MMFF94_ENERGY>
103.5961

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.779

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17032776823473939131
11014199 57 18411418418951670798
11135609 187 17688308306007574629
11578080 2 17916001509311934960
12107183 9 18341910614596788051
12156800 1 13956976706538973078
12553582 1 18408321090247848986
12788726 201 18047170974467592787
13004483 165 18337945702019554657
138480 1 15096202415057843142
13911987 19 17682413777406261316
14251757 5 17981050717581811646
14844126 61 18047462336422063714
16719943 64 17186154272112749318
19319366 153 17317904451100824338
19930381 70 18048599514507096627
20291156 8 18412542136793477102
20587220 17 17474424695051447403
20775438 99 17691915602015859021
21133410 171 17468701495545748850
21133410 230 16899662254109821451
23598288 3 17974005046628151490
23728640 28 17833540206922617473
238 59 17686331379778699635
463206 1 18262241134954530531
5265222 85 17474958623767670420
6287921 2 18129094705274104458
7097593 13 18270691972972825161
86090 222 16952826222466889355
9981440 41 17329142469080130833

> <PUBCHEM_SHAPE_MULTIPOLES>
543.68
7.6
6.37
1.41
4.8
5.79
0.3
-8.66
-0.59
-1.63
-1.43
-0.94
-0.85
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1206.959

> <PUBCHEM_SHAPE_VOLUME>
286.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$