50988889
  -OEChem-06192423233D

 26 27  0     1  0  0  0  0  0999 V2000
   -2.9378    1.8589   -1.2703 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    1.0410    0.0577 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    1.5027    1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -0.4788    0.2763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -0.9213    0.7749 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3015   -2.3956    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -2.4588   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -1.4746   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -0.1102    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    0.6847    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.5465   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    0.0768    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    0.9182    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    1.2106   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -0.8371    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -3.0188    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -2.7652    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -2.1218   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -3.4654   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -1.0117   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -1.9651   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    0.5394   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.3052    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    1.5062    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    0.0018    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    1.7867   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50988889

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
52
35
42
25
22
12
26
49
31
8
43
48
53
27
19
9
7
21
33
14
47
37
10
50
30
11
41
39
28
54
13
18
44
32
46
23
5
40
24
17
16
6
34
45
15
29
38
20
36
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
10 0.57
11 -0.15
12 -0.11
13 0.35
14 -0.11
2 -0.08
22 0.15
23 0.15
26 0.15
3 -0.57
4 -0.66
5 0.48
8 0.3
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
5 2 9 11 12 14 rings
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
030A075900000001

> <PUBCHEM_MMFF94_ENERGY>
23.5533

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18267026050586572054
100427 49 17043741677348977082
11206711 2 18199175364488773111
12138202 97 18059575831955302966
12423570 1 10981064484924131971
12716758 59 18059306438821952418
14181834 199 17979905021643317327
14614273 12 18411140272648103759
15775835 57 18334297577956839476
15852999 172 17989490714649132990
15906896 17 18189906489787953027
16945 1 18120933060209577674
18186145 218 18272660008465591492
18534176 82 17703513302094113136
19837323 101 18270980040518613530
19868273 293 18409733992875605564
20645476 183 18261116304663044330
20645477 56 18269845370736867368
21028194 46 18335146370831476529
21130352 189 17539122853208808263
21296965 12 18334864913293130223
21524375 3 18335424564511214747
21947302 44 17753607945414812597
22802520 49 17488765426851891222
23402539 116 17703786994579884840
23419403 2 11872202308232715957
23557571 272 17701267068864278120
23559900 14 18060700611730308160
2748010 2 18339941332455853014
305870 269 18333730182917975682
430814 3 18408611344048113274
53812653 8 18337109097966646139
7364860 26 17912650094400633643
81228 2 17981333596422166163

> <PUBCHEM_SHAPE_MULTIPOLES>
282.98
5
2.42
1.29
1.48
1.24
0.05
-3.61
0.48
-1.14
0.59
-0.1
-0.32
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.378

> <PUBCHEM_SHAPE_VOLUME>
169.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
