1487004
  -OEChem-04232407233D

 35 37  0     0  0  0  0  0  0999 V2000
   -4.4558   -2.9253   -0.8477 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    1.8534    1.1327 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    3.6519   -0.1792 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -2.7712    0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -0.5977   -1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    3.0362    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    1.4598    2.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -1.0246   -0.1198 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    1.8884   -1.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    3.1852   -1.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761   -2.4758   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -0.5885    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -3.1619   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -1.3633    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -0.1843   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    1.2529   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    2.0593    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    0.4984    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -0.7779    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852    0.7521   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -1.8432    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -0.3132   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -1.6110   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -2.7530   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -2.7858    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   -0.8043    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.4846    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074   -4.2484   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -2.9174   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248   -1.1022   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861   -1.1259    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -0.9775    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    1.7534   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -2.8491    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -0.1176   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1487004

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
2
20
11
25
29
10
3
32
15
26
8
17
14
33
12
13
7
31
24
16
23
5
30
27
6
21
9
4
22
19
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.22
11 0.3
12 0.3
13 0.28
14 0.28
15 0.72
16 0.14
17 -0.02
18 -0.01
19 -0.15
2 1.37
20 -0.15
21 -0.15
22 -0.15
23 0.18
3 0.18
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.56
5 -0.57
6 -0.65
7 -0.65
8 -0.66
9 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0016B09C00000001

> <PUBCHEM_MMFF94_ENERGY>
39.4029

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 17755576393007908095
11578080 2 17386006122577124628
12035759 4 18265636371490297308
12553582 1 18192451678901640590
12730499 353 17832428966609944923
13004483 165 17901373503077682355
13083527 12 18338788022188708738
133893 2 17532113703042314756
13931106 250 17685206171409233588
14081887 123 17977934701481092274
14181834 199 18113620126916417910
16945 1 18339092561235153793
17134984 74 17190360424255348511
192875 21 18411694353562513927
19591789 44 17040923633442356731
20600515 1 18198341753969768365
20905425 154 18271814578613358725
21421861 104 18267611107269188937
21452121 199 18339066190198922419
21452121 71 18334863788027581508
22393880 68 18268436921947992861
23419403 2 17911197738314429561
23557571 272 17488749973702056459
23559900 14 18337658823963579011
238 59 17905605858736073363
257057 1 18410853226908873581
2748010 2 16319240965837541997
404807 78 16526936032692896347
463206 1 18125151890895102303
5265222 85 16610293822998758982
59682541 52 17981855809787536359
6669772 16 17337299136104079352
6992083 37 18050301262106281544
70251023 43 18055947443605325983
7364860 26 18263083365240289550
7471813 234 18342163510070119007
81228 2 17975421213346390626

> <PUBCHEM_SHAPE_MULTIPOLES>
444.48
6.43
4.56
1.48
4.45
0.73
-0.17
-5.66
0.72
-2.99
0.03
-0.29
0.57
-1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.817

> <PUBCHEM_SHAPE_VOLUME>
256.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$