442178
  -OEChem-06022508033D

 40 43  0     1  0  0  0  0  0999 V2000
    3.6186    1.2269   -1.3223 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    0.0091    1.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228    1.4817   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    2.6055    1.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449   -2.4240   -0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    1.5101   -0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -0.4052    0.5723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4160    0.6467   -0.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5406    0.0673    0.8141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6524   -1.8250    0.5565 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2351    1.9506   -0.0203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7010    1.4373    0.1932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0396    0.6055    0.2068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5865   -0.7879   -0.0817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8864   -1.8359    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -2.5244   -0.7473 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0523    2.9612   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -0.4623    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    0.9440   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -3.9870   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373   -1.1939    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    0.3816   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -0.5859    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -2.3687    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    2.0949    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.8475    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.0468   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -1.5910    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -2.8259    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -2.0328   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    3.8142   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    2.5259   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    3.3695   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    1.9807    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -4.1217   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -4.5085   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -4.4957    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -2.9001   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771   -2.2107    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465   -0.8003    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  1  0  0  0  0
  5 38  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442178

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.29
10 0.09
11 0.28
12 0.38
13 0.28
14 0.14
16 0.28
18 -0.12
19 0.71
2 -0.3
21 -0.3
23 0.1
3 -0.43
34 0.4
38 0.4
39 0.15
4 -0.68
40 0.15
5 -0.68
6 -0.57
7 -0.04
8 0.09
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
5 3 13 14 18 19 rings
6 2 7 8 9 11 12 rings
6 7 8 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
0006BF4200000001

> <PUBCHEM_MMFF94_ENERGY>
65.2855

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.833

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 16387906128580621373
10948715 1 18115592680962686212
10967382 1 18337670922585472683
1100329 8 17332811543550561488
11578080 2 16009847490606459566
116883 192 17907008478689903501
13140716 1 18193832648215410699
14223421 5 18335142020673326771
15001771 113 17838055905631174840
15309172 13 18341051933905250915
16945 1 18201145629011446193
17357779 13 17620171162311273261
18186145 218 18058453264811414641
19591789 44 18123478442644727799
20511035 2 18117549845824550888
20600515 1 17395829008877122624
20645477 70 18336817650761403783
20905425 154 18268150864061543140
21524375 3 18192149514983056235
23114952 82 18191308182481962727
2334 1 18337950099849813955
23419403 2 16547443612145265242
23559900 14 18266452105627772631
238 59 18046872066097192341
25 1 18409731759360814181
2748010 2 18265885865829402035
298252 57 18262804106851721850
3060560 45 18411415158902149252
3323516 105 18341910587903935062
352729 6 18050566540993817091
495365 180 18126819764382804641
5939293 188 18261381248094660085
7364860 26 18341330007283628751
81228 2 17403175893976486883
84936 31 17560224817702849334
90525 40 18263926707722566453
9709674 26 18408037404091156399

> <PUBCHEM_SHAPE_MULTIPOLES>
404.69
5.51
3.7
1.18
3.94
2.47
0.16
-2.35
-0.81
-1
-1.27
-0.69
-0.04
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.846

> <PUBCHEM_SHAPE_VOLUME>
225.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$