25146
  -OEChem-04272400073D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.6194   -4.1946   -0.2643 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.6317    0.6539 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.0595   -2.3588 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    0.1402   -0.4021 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    1.3165    0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    0.7117    0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -1.0088    2.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.8169   -2.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -1.2277   -0.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -2.2513   -0.1263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1987    0.2736    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    0.3319   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.7259    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -0.6294   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   -3.5331    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058    1.0696    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    1.1892   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    1.9458    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    2.0050   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839    2.6669   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    0.0137    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    3.5318    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    0.7639    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -2.4572   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -3.3984    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -4.3134    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    1.0249    2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    1.2355   -2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270    2.5923    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950    2.6962   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    2.9892    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    2.7663   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681   -0.9960    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -0.0584   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    4.5845    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    3.2208   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    3.4288    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0194    0.2517    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580    1.7813    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    0.8560    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25146

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
31
32
21
13
5
26
8
12
10
34
23
18
27
39
9
28
33
24
37
22
25
16
29
14
30
19
4
2
40
15
7
38
35
11
36
3
41
20
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
10 0.53
11 0.09
12 0.09
13 0.54
14 0.54
15 0.29
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.48
20 0.28
21 0.28
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.15
4 1.47
5 -0.55
6 -0.55
7 -0.57
8 -0.57
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
1 8 acceptor
5 9 11 12 13 14 rings
6 11 12 16 17 18 19 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>
1

> <PUBCHEM_CONFORMER_ID>
0000623A00000001

> <PUBCHEM_MMFF94_ENERGY>
33.0009

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17912381830796138313
104564 63 17765164868773535268
12633257 1 18052847975886484466
12788726 201 18049173455429716599
15238133 3 18115322089507398540
16945 1 17905892479115233675
18219364 16 18335428958495250457
20600515 1 18342465859099883120
20905425 154 17691978059230024349
21524375 3 18186523206841613499
23558518 356 18047756180482508677
3286 77 18042975461101833882
350125 39 18264492964864154747
474 4 18267581304322388163
70251023 43 17696177481016211430
7226269 152 18410853253438664008
81228 2 17686074081384050587

> <PUBCHEM_SHAPE_MULTIPOLES>
458.29
7.8
4
1.74
9.35
2.69
0.57
-5.23
-1.41
-1.72
-0.38
-0.27
0.1
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.201

> <PUBCHEM_SHAPE_VOLUME>
280.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$