2726
  -OEChem-04232406043D

 40 42  0     0  0  0  0  0  0999 V2000
   -5.0532   -1.3975   -0.9548 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721    2.1681    1.4743 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -0.0750   -0.6375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -2.2659    0.6091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -1.3541   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -2.5090   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185   -2.3789    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    0.1236   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    0.8901   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    1.1264    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942    1.9689    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -0.6413   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    0.8396   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    1.3244    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    2.9282    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -3.4755   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -2.0201    1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837   -0.4370   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    1.7983   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.5448    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    2.8421   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -1.5192   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -1.4315   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -3.4516   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977   -2.6139    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -3.2449    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -1.4981    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -1.4085   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    0.0991   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    2.0910    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    3.7555    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -3.4257   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -4.3848    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -3.5787   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.0938    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -1.8865    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -2.8398    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    1.7329   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0891    0.7186    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    3.5901   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  2  0  0  0  0
 14 30  1  0  0  0  0
 15 21  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2726

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.1
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.27
17 0.27
18 0.18
19 -0.15
2 -0.2
20 -0.15
21 -0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
38 0.15
39 0.15
4 -0.81
40 0.15
5 0.37
7 0.27
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 cation
1 4 cation
6 2 3 8 9 10 11 rings
6 8 10 12 14 18 20 rings
6 9 11 13 15 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00000AA60000000C

> <PUBCHEM_MMFF94_ENERGY>
71.7033

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18409445916745755154
11578080 2 17822291211044196565
11582403 64 12583959869189254606
12553582 1 18048887298843551427
12592029 89 18262236741228990393
12644460 14 18196397882342804841
13004483 165 17324917058905940859
13009979 54 17915748582597659795
13083527 12 18337377267292539567
13140716 1 17695061493972197121
13294875 104 18199456843707794504
133893 2 18041010509163503420
14181834 199 18260268520920807038
14787075 74 17694786620397182727
14840074 17 17968921090468062592
14955137 171 18123491387470605106
15230672 131 15238927833518044647
15475509 35 17315670355537875361
16945 1 18262522610052488933
17980427 23 17915442910080963533
1813 80 18117555124571862330
20510252 161 17546452635663575131
20567600 347 18190457358019021451
20600515 1 17768530486713519012
21421861 104 18197240069552901033
21524375 3 18197787793361915741
22112679 90 17982466905136680841
22393880 68 18342744026756324797
23388829 49 18196371424864031178
23419403 2 17678438801894090332
23558518 356 16974752811916850069
23559900 14 17560252297214293661
25147074 1 18130790041183747137
2748010 2 16187202366947205081
2871803 45 18058169600029195429
3759504 43 17900828463312023596
394222 165 18339371845683383832
404807 78 17176574725980893075
6287921 2 18057040208092654786
7364860 26 18410014316627020486
7471813 234 18200574918326583847
81228 2 17184189440068720149
90316 7 17615968811811512762

> <PUBCHEM_SHAPE_MULTIPOLES>
427.93
6.99
4.01
1.45
7.14
1.49
0.19
1
-0.72
-4.8
0.84
-0.53
0.03
-2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
889

> <PUBCHEM_SHAPE_VOLUME>
245.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$