65060729
  -OEChem-04232408023D

 37 38  0     1  0  0  0  0  0999 V2000
   -0.7607    0.0180    1.7144 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -2.6529    0.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -1.2799   -1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    0.7037   -0.4426 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7648    1.0934   -0.6299 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772   -0.6844   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    1.3171    0.5717 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7910   -1.1553   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -0.7771    1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    0.8712    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.4674   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    2.8398    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -1.5357   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -0.0796    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    0.5539   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -0.6739    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    0.5926   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -0.6214    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230    0.0030   -1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    1.1495    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -0.9709   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -2.2457   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -0.7470   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -1.7297    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.8060    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -0.0141    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    1.0877   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    1.5467    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    2.4778   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    3.2316   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    3.2174    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    3.3045    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -3.1913    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -1.1632    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    1.0778   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449   -1.0753    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    0.0338   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65060729

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 0.2
11 0.27
13 0.66
14 0.04
15 0.23
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
3 -0.57
33 0.5
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.81
5 -0.57
6 0.33
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 13 anion
3 6 8 9 hydrophobe
5 1 5 10 14 15 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03E0BF7900000014

> <PUBCHEM_MMFF94_ENERGY>
64.2362

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18186804668996790695
10498660 4 16443334369800209005
10863032 1 17095523972175529282
11370993 70 16805322206072059098
11471102 20 18412263951771959221
11578080 2 13337240580999311111
11615757 297 18202003239717932695
12236239 1 17203617003162378289
12553582 1 18340493261617852731
12707595 3 18411136917961926554
13134695 92 18336812126958908576
13296908 3 17967530194745886193
14178342 30 18054221029950041728
14251717 144 18342175578785483855
15219456 202 18259703423752665317
15375358 24 18040713692916993729
15375462 189 17561083596777356299
16752209 62 16200152050401404361
16945 1 18342735221540097849
1813 80 17631751369536949308
18186145 218 17894632530700727537
200 152 18272932696055005715
20201158 50 18334016047182386403
20645477 70 18412538834258557981
21501502 16 18336831870754873745
21639500 275 18270677683490043865
22112679 90 16415203394789255065
2255824 54 18059011812360313648
22646028 28 17775005665440306943
23419403 2 15579442543253660216
23557571 272 17458915962965083147
23559900 14 17458339737014619904
238 59 18338788030757778421
2748010 2 18119539974734634706
296302 2 18260551134395926421
3060560 45 18341613758666989564
3286 77 17822560634337191018
3323516 105 18334859437336460915
3472631 163 16153421762385434831
4340502 62 17843394335268668049
474 4 16986574610715375136
495365 180 18268973423535243281
77492 1 17131840892944264257
81228 2 17333935248665318521
8272917 22 18271535251304873197
9981440 41 13988936486201781190

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
7.41
2.06
1.39
4.68
0.32
-0.21
-1.01
1.39
-2.06
-0.06
0.37
-0.12
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.1

> <PUBCHEM_SHAPE_VOLUME>
214.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$