17339307
  -OEChem-06202408573D

 46 48  0     0  0  0  0  0  0999 V2000
    6.8855   -0.3973    0.7443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    0.0240    1.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    1.4511    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    0.1920   -0.5529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    0.0359   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    0.0000    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -1.1613   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.3520   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439   -1.0962   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    1.3657   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -1.3144    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    1.2078    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    0.3557   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843   -1.5400   -1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.6885    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -2.2806    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    1.8224   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869   -0.9036    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -2.7315   -1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    2.7836    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -3.4721    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    2.9176   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -3.6975   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    3.3982   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -0.0317   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.1871    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -2.1117   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.2280   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    1.4851    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -1.9377   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -1.1866   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    1.3431   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    2.2892   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -0.2052    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.8163   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    1.2346    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -2.1698    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    1.4726   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129   -1.4712    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970   -1.5102   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -2.9090   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935    3.1557    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -4.2275    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    3.3951   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060   -4.6262   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633    4.2500   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  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 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17339307

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
17
18
23
8
24
22
5
16
13
14
19
9
4
10
7
15
20
6
2
11
3
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.29
10 0.3
11 -0.14
12 -0.14
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.35
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.57
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
6 0.57
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 donor
1 3 acceptor
6 11 14 16 19 21 23 rings
6 12 15 17 20 22 24 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
010893AB00000001

> <PUBCHEM_MMFF94_ENERGY>
78.183

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 17775283824855610120
11045515 52 17975410527800093759
11101153 10 18047760587847702108
11405975 8 18410856543309422056
11545043 162 18202559597492719002
11578080 2 17416963010006634137
12107183 9 18118958093414945882
12403259 226 18197211666828664072
12403260 363 18336261370823497884
12422481 6 17979396077299584739
12616971 3 17386012746081001140
12788726 201 18339346535905695747
13004483 165 18196093472087979623
13134695 92 17692814109490608151
13140716 1 18195255644364355225
13540713 5 18115603667726815916
13583140 156 16660646206767949532
13681431 1 17545878686979351809
14178342 30 18409174311587644166
14251740 79 18336816555212479543
14508225 48 18194673985512397733
14844126 61 18341609364583616978
15042514 8 18336274543472539459
15099037 37 18271529788122420542
15131766 46 15288211745587419598
15463212 79 18262509291437544867
15842332 3 17823439238849212756
17093844 174 18342171151676268424
17539 30 18340762745520698151
17980427 23 18040442109719517100
1813 80 17767429115797908159
20197701 30 18194125118872797057
21033648 29 18193546775604509160
21236236 1 18411134749430723126
21304303 282 18119217667883610295
21424621 283 17771911532230259489
21524375 3 18263090916230931641
21703447 108 18123455331836931376
22182313 1 17702965672611070278
22224240 67 18198356074419836577
23081809 10 17967533485545214894
23227448 37 18410860953465615452
23419403 2 17273966029414114849
23557571 272 18202004326334226060
23558518 356 18115598182800097984
23559900 14 18192137416281683724
25147074 1 18115319980846962676
255183 313 18269854076941252721
283562 15 18337386166191074554
3027735 51 18413108368228935199
312423 11 18042699462677950236
350125 39 18340210781529546041
3729539 64 17403202303688679743
38695281 34 18048875191578676925
44062 13 18411143519928112318
484985 159 17022908985866866651
5104073 3 18410567406348432704
53917941 68 18337379440419488477
559249 180 18337386029363738842
5924683 9 18410290345980812738
59755656 520 18338793399651690293
633830 44 17483966982294653597
6669772 16 18124878954202301559
70251023 43 18193554703670292195
7164475 11 18265339580248752380
7615 1 17896053190092188276
81228 2 18337669840849943089
9862522 239 17823695270123507717
9981440 41 17274538703015167006

> <PUBCHEM_SHAPE_MULTIPOLES>
479.06
10.34
4.33
1.29
23.32
1.46
-0.13
-1.55
-1.22
-8.23
0.19
-0.9
0.02
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.793

> <PUBCHEM_SHAPE_VOLUME>
267.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
