66909
  -OEChem-10091913383D

 32 33  0     0  0  0  0  0  0999 V2000
    0.7751   -1.9039    0.1296 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -2.4352   -1.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -2.7856    1.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -0.9951    0.5845 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    2.3384   -0.2091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    0.0736   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -0.6425    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    0.3517   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -0.3324    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.0116   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -0.3203   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    1.2834    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    0.6630    1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    1.0069   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    1.3325   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433   -0.0605   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    1.5432    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893    0.8712    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -0.1484   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    0.9891   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -0.9035    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.8363    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -0.2245   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -1.0502   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    1.8121    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    0.9089    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    1.5222   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585   -0.5841   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    2.2681    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515    1.0732    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    2.5760    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    2.8251   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66909

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
16
6
3
18
10
12
7
15
9
11
13
14
5
2
17
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.45
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.1
16 -0.15
17 -0.15
18 -0.15
2 -0.65
21 0.42
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.4
32 0.4
4 -0.91
5 -0.9
6 0.5
7 -0.01
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 7 9 10 13 14 15 rings
6 8 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0001055D00000001

> <PUBCHEM_MMFF94_ENERGY>
40.9419

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17775003453743510041
12616999 72 17275103899094072215
12633257 1 15719675467256657396
12788726 201 17612604727206534366
128620 24 18060699490100148469
12892183 10 15647039457098494940
13583140 156 16660927793687811417
13675066 3 14851604371469799617
14251764 75 17899434252377418468
14528608 73 18273209803319300629
15188451 53 13551478115843965985
15342168 16 18407762534267550237
15848700 24 9511464407423359108
15885798 251 8214150659032313111
17834072 32 18264773345073091404
1798214 55 18409172116537524564
18186145 218 18189903007049270271
18222031 100 10737285740317077449
19784866 34 18409731772308896321
204376 136 18187645829493236883
20626108 58 11242265090189316337
21250096 35 8502655904463922436
21524375 3 18410570704160739198
21713013 43 14907893924867126405
21756936 100 15867198119793309060
2255824 54 18193559965179835379
22620623 9 16843595222087211535
22950370 63 9655582928225174512
235170 7 15913614964431329589
23559900 14 16914537637020870903
2838139 119 17487041513533498000
328317 168 18411699915255135049
3472631 163 18273497879581968429
42 15 12973604430568140661
449060 62 18409448068070131015
474 4 18334859424230084317
4990 188 16773798090800973836
5281201 14 14836402527740848977
59755656 520 18410852196465032174
633830 44 18413110541328646551
7808743 9 18268429216924616088
94968 8 11095880467179667772
960060 61 12175616282960637889
9999458 23 18186802435893735310

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
10.88
2.22
1.25
6.89
1
-0.02
-7.31
-0.15
-1.73
0.25
-0.41
0.13
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.721

> <PUBCHEM_SHAPE_VOLUME>
199.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$