2816
  -OEChem-04192417143D

 37 40  0     1  0  0  0  0  0999 V2000
    0.3492   -2.8380    0.3253 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -1.5659    0.4161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -0.5971    2.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    3.0022   -1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    1.4843    1.2837 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.1683    1.6511   -1.6753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    0.1502    0.8933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4257    1.6273    2.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.1946    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    0.2162    3.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    2.6371    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -0.6946    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.8200   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    2.4311   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -0.5246    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037   -2.0393   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -0.0736   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    0.6214   -1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -0.6679   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920   -0.1127   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -2.7686   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729   -0.8029   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -2.1504   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    2.3376    3.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    1.9279    2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    0.0148    4.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -0.0383    3.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    2.8720    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    3.5255    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -0.9854    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    1.7367   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    0.9577   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    1.0728   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -0.2327   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -3.8196   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3991   -0.3245   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128   -2.7187   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  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
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2816

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
7
9
5
8
6
12
11
2
14
13
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.28
11 0.33
12 -0.14
13 0.12
14 0.57
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.56
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.81
6 -0.55
7 0.84
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
5 3 5 7 8 10 rings
6 12 16 17 21 22 23 rings
6 9 13 15 18 19 20 rings
7 5 6 7 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00000B0000000001

> <PUBCHEM_MMFF94_ENERGY>
89.677

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.648

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18263350413501149855
10863032 1 18126560347772122133
11578080 2 18271235105699749520
12035759 4 17533194398207201629
12326174 3 15046968037008174393
12422481 6 17832168042587126225
12654903 92 18263919020084690695
12788726 201 18337402568945114700
13134695 92 16915928763916237299
13681431 1 17201084952437402177
13911987 19 16740058670939970964
14181834 199 17413301726068982887
14817 1 13077005016415447745
14863182 85 16327630883976848855
15881359 60 17900288340909249016
1601671 61 18337667517557550533
16752209 62 18262508196062784886
16945 1 18337659841543501123
17980427 23 14907906041270782979
20600515 1 17988082312920443994
20602899 9 17840018551040010206
20626108 58 18126551551711346478
20691752 17 18191565640344594523
22112679 90 17625586527714055648
23419403 2 17487304218679685488
23559900 14 18201992249313490266
238 59 16961834640979963174
25 1 15791718698734030494
298252 57 17827353285116226973
3027735 51 18268709411669029958
35225 105 17054759544242428274
404807 78 18128836187926597145
4340502 62 17270335180163700881
513532 50 17551180377424560215
5845 1 12832627394406074370
59755656 520 17484819125285856160
81228 2 17201669733641218747
9981440 41 16814615527411068012

> <PUBCHEM_SHAPE_MULTIPOLES>
455.37
5.09
3.17
2.35
3.87
0.19
1.45
-3.82
-1.89
-1.84
-0.46
-0.09
1.33
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.689

> <PUBCHEM_SHAPE_VOLUME>
246.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$