3394
  -OEChem-04242409033D

 31 32  0     1  0  0  0  0  0999 V2000
   -0.7173   -0.9249    1.9199 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350   -0.5394   -0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.7672   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    0.6677   -0.2224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8621    0.5114   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    0.2190   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -0.1455    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    1.0220   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -0.2915    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    0.8758   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    1.4793    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    0.0701   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -0.6748   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -1.0515   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    1.0497    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -1.1935   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334    0.9075    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -0.2141   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    1.1917   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -0.5494    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    1.5366   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    1.2800   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    2.4334    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074    0.9351    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    1.7023    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -1.8244   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    1.9304    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936   -2.0667   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523    1.6701    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -0.3248   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -1.4088   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 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>
3394

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 -0.15
13 0.66
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.65
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.5
4 0.2
5 -0.14
7 -0.15
8 -0.15
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00000D4200000001

> <PUBCHEM_MMFF94_ENERGY>
50.016

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 16917067754772647667
11132069 177 17822005445315742513
11796584 16 17775287162003053007
12107183 9 17553494578227296874
12236239 1 18335421283905332277
124424 183 16702299053455468759
12670546 56 18201716245508014001
13140716 1 16951415505671075472
13167823 11 18202281411511637903
13288520 33 18273216391492917823
13583140 156 17274808147603715593
13675066 3 18261115179550476205
13760787 19 17775282806910956676
13760787 5 16588021303553112708
13862211 1 17313097562078122242
14289901 80 18059007409992052424
14911166 2 17095243631107030038
14993402 34 17095522906897019685
15788980 27 16845572010944560661
15848700 24 17967248706821067948
15848702 151 18408886204806771887
16752209 62 16805591543513414988
16945 1 17022899060165568528
17834072 33 18271807947188978956
17844677 252 18130793368960858721
1813 80 17749113266123098228
18186145 218 17530961418992987085
19026448 4 18131630101435504832
19026448 5 18202284718610003885
19784866 240 17774734052294245958
200 152 18202565077248522034
20645477 70 18131073719077858206
21267235 1 18186810197062623811
22713019 99 18040436585727058722
23402539 116 18334292054649833629
23536379 177 18202003213578902873
23557571 272 17703797989801885105
23559900 14 18130502020054456784
23569943 247 17971753272595379122
26918003 58 16845574214157275390
2748010 2 16807590610192276424
296302 2 17704075130945175021
42 15 18272371966399255549
4214541 1 18202002105778222105
474 4 18045217390912666788
4990 188 18113620066639169350
5104073 3 18131633404439494499
5374978 207 15267341821255422450
573450 72 18131348592526200263
633830 44 17676490553268183493
69090 78 18408321107301240950
7495541 125 16988556974408366027
77779 3 18202001040478464201
9971528 1 18260829319449255388
9981440 41 17255682422381698545

> <PUBCHEM_SHAPE_MULTIPOLES>
351.42
10.56
1.35
1.16
0.39
0.13
-0.15
1.33
0.12
0.33
0
0.06
-0.07
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.568

> <PUBCHEM_SHAPE_VOLUME>
193.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
