3512
 OpenBabel05082101303D

 41 43  0  0  1  0  0  0  0  0999 V2000
   -1.5532   -3.1384   -0.5590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.9896   -0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    0.2827    2.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335    2.5385    0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807   -0.6373   -0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303    2.6853    0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821   -1.6823   -0.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    0.2104   -0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3068    0.4222   -1.4029 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4850   -0.5562   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065    1.3531   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.0967    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    0.2890   -2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    0.7701   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -0.5877   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -0.4388   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263   -0.1578    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    1.3503   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -1.4440   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    0.4960   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -0.8910   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -0.9474    2.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739    3.1725    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -2.1963    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    1.4414   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631   -0.3299   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -1.5946   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.4902   -3.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.7180   -2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    1.0053   -2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -0.2107    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    0.8485   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -1.2000    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.8325    3.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -1.7753    2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    4.2590    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156    2.7759    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996    2.9798   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -2.7629    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450   -2.8663    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006   -1.3802    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8  2  1  6  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  1  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
3512

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
8
7
2
6
10
9
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.06
11 0.42
12 -0.06
14 0.09
15 0.08
16 0.49
17 -0.14
18 0.08
19 0.18
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.28
24 0.28
3 -0.36
31 0.15
32 0.15
4 -0.57
5 -0.57
6 -0.36
7 -0.36
8 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 2 8 11 14 15 rings
6 14 15 18 19 20 21 rings
6 8 9 10 12 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00000DB800000007

>  <PUBCHEM_MMFF94_ENERGY>
84.99

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198883882834290906
10863032 1 18198901410052389138
12236239 1 17894348874065052070
12553582 1 18267585887216393599
12633257 1 16630245912887735342
12716301 132 18271513209342559547
12788726 201 18264508323783197807
13134695 92 15482378777697984512
13140716 1 18123470750585218963
13583140 156 17846488202154457126
13965767 371 17610060070536506948
14022347 108 18265345082661293759
14115302 16 17749952292237419759
14294032 229 18191581944695390597
16752209 62 18336814347720543431
16945 1 18412263973520985559
17804303 29 18272367598364735369
19049666 15 17488468481207762444
19862831 5 17458343069714296726
200 152 16298381370574273607
20028762 73 17842564217550917471
20510252 161 18272930535823801089
20600515 1 18270676601411285057
21033648 29 17560501946198543369
22112679 90 18113618962848561292
22182313 1 17845666845451409335
23175994 123 16773799177897217896
23184049 29 18195240242258190855
23402539 116 18272081682397135348
23419403 2 15813605791976241101
23493267 7 18340480050203660625
23526113 38 17201920319313272132
23557571 272 18273501173963821836
23559900 14 18057609759716362902
23598291 2 17676494916812557708
238 59 15285630053535904947
2748010 2 18199473164799621879
312423 11 18115038501184978821
465052 167 18117853315983684939
474 4 17242180273932499612
5104073 3 18342732984532056930
568465 68 16988849414468459366
633830 44 17024334958227413924
77492 1 17821730503147890932
7970288 3 18265331883911094043

>  <PUBCHEM_SHAPE_MULTIPOLES>
460.56
8.02
2.73
1.79
1.2
0.73
0.39
-2.12
0.03
-4.35
0.01
1.73
-0.32
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
996.266

>  <PUBCHEM_SHAPE_VOLUME>
256.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
