58881380
  -OEChem-04252404023D

 34 34  0     1  0  0  0  0  0999 V2000
    3.5945   -0.3406    0.0748 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -1.9570    0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019   -0.1042   -1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    0.3011    1.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556    1.1754   -0.2915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1780    0.2620    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048   -1.2222    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    0.7942   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509    2.6414    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -2.0120    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -1.4093   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    0.4368   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    0.8018    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0942   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    0.0868   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.4517    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    1.1133   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984    0.3224    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    0.6561    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -1.6408    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    2.8070    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    2.9522   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    3.3034   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -3.0761    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   -1.9224    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1457   -1.6508    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741   -0.9814   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -2.4736   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -0.9389   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    0.4249   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    1.0767    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.1945   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    0.4579    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -2.3636    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 14  1  0  0  0  0
  2 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 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 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58881380

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
10
11
2
8
7
5
3
12
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
12 -0.15
13 -0.15
14 -0.01
15 -0.15
16 -0.15
2 -0.68
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.65
5 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 9 hydrophobe
3 7 10 11 hydrophobe
4 1 2 3 4 anion
6 8 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0382756400000001

> <PUBCHEM_MMFF94_ENERGY>
28.1493

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 9511196114049946435
11132069 177 17489308620055977895
11543360 7 18113907069565805308
11552529 35 15697426870817041783
11769659 78 18335698312947384746
12251169 10 16845580859067722695
12500047 106 18194678168594551605
12633257 1 16988575653453699771
12670546 177 16298959773799310286
13296908 3 17846493708376370288
13583140 156 18130210576405930456
13675066 3 13686306785044131222
13760787 19 18338241444824771172
13760787 5 15357983326387140912
14289901 80 18410013226011471032
14787075 74 18058160820830972048
14957384 54 11743569725872148283
15309172 13 15770056129154278021
15653759 3 18201717344935232833
17844478 74 17847062181346757745
18186145 218 17846498093691044760
19026448 4 18272086059385781232
19026448 5 18187369783692837484
19422 9 18187368684080703548
19862831 5 16515677849413788211
200 152 16009020687995279072
20281475 54 18113901524704932258
20671657 53 17167856512955883717
21061003 4 17060623304320376233
22485316 2 18341890779419553723
22646028 28 17968099767475736899
23402539 116 17095519561634434908
23402655 69 15791721997200199511
23493267 7 17916025646574281656
23503958 8 18334858290337684435
23557571 272 18272099240297950253
23559900 14 18268143172244562232
2748010 2 15839597912055671140
3286 77 18114170956910083520
4028521 119 7997704068986138027
568465 68 17131838689615394395
633830 44 13973968722733491020
76465 3 18200864158461961495
81228 2 18411984642319031185
9882013 296 17561079262780730298

> <PUBCHEM_SHAPE_MULTIPOLES>
315.51
8.32
1.95
1.35
3.2
0.23
-0.17
-4.26
0.7
-2.21
0.24
0.11
-0.15
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.025

> <PUBCHEM_SHAPE_VOLUME>
190.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$