156285911
  -OEChem-06202408573D

 43 45  0     0  0  0  0  0  0999 V2000
    4.6349    4.5055   -0.3166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -2.9329   -0.1538 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -3.7056    1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -3.5799   -1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    2.5010    1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -1.7305   -0.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    0.6741    0.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1057    2.1468    0.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -0.7448   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -1.0655    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    0.0655   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -0.2595    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -1.9136   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    2.0108    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -1.4506   -1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -1.5711    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    2.8881   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -0.3026   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -0.6450   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.7657    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    0.5329    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453    1.4780   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    0.3939    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    2.2532   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    1.2175    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -0.0542   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -1.2609   -2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -1.8106    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.3949    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.8111   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -0.5877   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -0.9258    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    0.2696    2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -1.7087   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -1.9129    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    2.9339   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554    2.5411   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -0.3316   -2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.5001    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    1.6582   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -0.3412    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4059    3.0096   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    1.1440    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156285911

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.29
10 0.36
11 0.3
12 0.3
13 -0.01
14 0.57
15 -0.15
16 -0.15
17 0.35
19 -0.15
2 1.45
20 -0.15
22 -0.15
23 -0.15
24 0.16
25 0.16
3 -0.65
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.57
6 -0.85
7 -0.66
8 -0.62
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 acceptor
6 13 15 16 18 19 20 rings
6 6 7 9 10 11 12 rings
6 8 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0950BBD700000001

> <PUBCHEM_MMFF94_ENERGY>
60.3744

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.541

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 7997429268467531960
10498660 4 18059858389084372106
10928967 22 8790342056920947524
10937287 8 18341329006614355542
11135609 201 18268989963227154761
11477941 20 16472338713679344604
117089 54 9078848418933699984
11720765 8 17631182905409730036
11796584 16 11671776040642194373
12107183 9 18262780979075351456
12422481 6 17895457160084699476
12633257 1 16009029535643765526
12769317 202 18343298150071605904
12788726 201 17838321240147836854
12925494 130 17973155124747211533
13103583 49 12180385904314456270
13590594 115 17835801889836177190
13878862 14 18045763625443599381
13944108 23 18193845829787261148
13965767 371 18040705979287748710
14251764 75 18338518646035371864
14468879 13 18334863852267429627
14508693 111 15215307527954819547
14848178 5 9223236225815566189
14848178 96 18342739623982160424
14849402 71 18335701594729965786
14950920 106 16661752444826273192
15142526 21 18334295387644818747
15163728 17 18341615966174580526
15198563 99 17479454994142740798
15342168 16 18412824685749122263
16988056 13 18124597483878682702
17349148 13 13695884588649114195
17844677 252 18050008792941655771
20567600 234 18259706692750200817
20715895 44 18411975836886890960
20775438 99 10014421669197112501
21033648 29 18337110176562483344
21304303 282 17485331747008383678
21315764 119 12247688145465466361
21365058 113 17697053439147669335
21388113 180 18409733984196545749
21475661 188 18409167705822233566
21864079 5 18338795719033977302
22122407 14 18126858092976968441
23559900 14 17605854512128556567
23569914 2 17464211065015998485
245318 6 18115600368669992076
25222932 49 7997674399246322544
270888 7 18340205292872688560
2838139 119 18339917126494959125
3004659 81 11959724958596040474
3472631 163 18343863325007977685
34797466 226 18130794409107348239
376196 1 18410859884256388738
437795 139 11382739696904040804
44062 13 10015323316155078115
474 4 18412824664058131387
495365 180 18189622639995144131
550186 72 18267021846757886745
56616090 13 18411698781621184811
56633871 153 12468629539057241073
57091435 61 18411418376086218585
57724786 102 18334571378491584892
6034566 193 18268996551817873093
633830 44 18341891909244223662
7288768 16 17896881152270074272
7808743 9 18122344842225286528
960060 61 13038894530479026667
9849439 229 18336546135175821812

> <PUBCHEM_SHAPE_MULTIPOLES>
487.66
12.78
4.59
1.47
9.21
1.24
0
16.64
-1.55
-5.51
0.51
-0.17
-0.31
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1018.136

> <PUBCHEM_SHAPE_VOLUME>
277.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
