5889665
 OpenBabel05082101313D

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.9507   -6.1743   -0.3571 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    3.4618   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -0.9826   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    1.4603   -1.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048    1.7753    0.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    1.2514    0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930    1.1182   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    2.5234    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    2.4710   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    3.2084    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.2082    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   -0.3164    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    0.5686    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.2387    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -1.7707    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    0.5890   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    0.3850    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    1.1098   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524   -2.3276   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -2.5314    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    1.2681    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302    0.9058    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -3.6976   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -3.9013    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -4.4844   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    2.8006   -2.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2840    0.8428    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    0.3830   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    0.7352    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    2.3395    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    3.1542    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.3796   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701    2.8516   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    4.1681    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    2.5965    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    1.6272    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    0.4673   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    0.1070    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -1.7251   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -2.0888    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    1.0272    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -4.1382   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -4.5019    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    2.9989   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528    3.5118   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    2.9264   -3.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1935    0.1457    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3114    0.2918   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2187    1.3998    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5889665

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.28
11 0.62
12 -0.06
13 -0.14
14 0.03
15 0.03
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.56
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 0.18
26 0.28
27 0.28
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.36
6 -0.66
7 0.3
8 0.3
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 14 16 17 18 21 22 rings
6 15 19 20 23 24 25 rings
6 2 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0059DE8100000015

>  <PUBCHEM_MMFF94_ENERGY>
114.5398

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.528

>  <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18261684735021531885
10411042 1 17474958618856180371
105312 117 18339367490987816644
11045515 52 17114656879238435198
11101153 10 16966609846562542412
11991303 11 18264218087337181566
12160290 23 17912626201629642738
12549972 3 17171816747981851017
12788726 201 17908406301893725346
12969540 114 18410568517785392228
13009979 54 16983777126690521691
13134695 92 17762058739819302943
13140716 1 18411700980449378690
13540713 4 17628084705060720568
13590594 115 17042042365022655401
13681431 1 17834951967168415490
13911987 19 18410857693828498485
13955234 65 18267875982086849107
14856354 85 14327437379863643462
14955137 171 18193838142143909138
15219462 58 17905929957295329817
15842332 3 17558823993335064025
17980427 23 17023755653149299335
17980427 26 17553811357798367970
1813 80 17266382375516285527
18915476 22 18264767662825596949
21033648 29 18340203106660885128
21049683 118 18267848648803850960
21120745 212 17255700005766110284
21304303 282 17764263561633794502
23559900 14 17976538304755292363
23845131 108 18409169943516545531
27425 322 18201441414919966733
283562 15 18197490947262118567
3057174 1 18412259528246042230
3178227 256 18337112242288824130
376196 1 18186793647762588793
4058900 60 18339943531458224456
4258327 124 17680710637899750604
44802255 64 18115887329141963118
474 4 18271812289147772824
5219985 13 18334574676441315468
59025328 239 16829484816206889351
59755656 520 18341897449815312652
621550 34 18261960648437268581
633830 44 17988095403938603052
6669772 16 18341341015702131518
6677587 24 16672955230839873924
7399639 24 18260548905619474117
77188 2 17618509778883495986

>  <PUBCHEM_SHAPE_MULTIPOLES>
529.06
10.41
6.7
1.58
4.58
12.08
-0.36
-16.67
-0.42
-7.08
-1.03
1.37
-0.6
1.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1123.031

>  <PUBCHEM_SHAPE_VOLUME>
297

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
