15374885
  -OEChem-10101916023D

 31 32  0     1  0  0  0  0  0999 V2000
   -4.1279    1.7209    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122    1.1774   -0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.0664    0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.0074   -0.0608 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8912    1.1496    0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -0.5674   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -1.1569    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    0.9036    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324   -0.6915   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888   -1.1940    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -0.0207   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162   -1.2234    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444    1.1683   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -1.2368    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    1.1549   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -0.0477    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -0.0625    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -1.5844    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -1.9366   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.2232   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418   -1.7421   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989   -0.1969   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819   -0.7503    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -2.2726    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055   -1.0368    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    2.0277    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -2.1688    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    2.1260   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -2.1840    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    2.1022   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    1.1565   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15374885

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.09
17 0.63
2 -0.65
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.5
4 -0.49
5 -0.41
6 0.06
7 0.37
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00EA9A2500000001

> <PUBCHEM_MMFF94_ENERGY>
61.8302

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335698304732243517
10680689 15 17846499248852488087
11471102 20 18334852836203712166
11806522 49 18336264625833812094
12107183 9 17690280408875691762
12236239 1 18343582945400745527
12507557 5 18040432234993701381
12916754 54 17531253923862308909
13167823 11 18411135827314884290
13214271 11 18410577271513569701
13675066 3 18273213110259177362
13760787 5 17967535658044396724
13862211 1 18409441480244796978
14144814 61 18408322172748328211
15196674 1 18409731755266183552
15788980 27 18131069324877856278
17834072 33 18273494598163104908
18186145 218 17821446850406424875
18522853 276 18412265051257193881
19050596 39 18410296895526448777
200 152 18343294890629115591
20279233 1 16008748004901090979
20300324 65 18202279225773911815
20645477 56 17561086874222466777
20645477 70 18335421249387786498
21267235 1 18409739473138051491
21709351 56 18408318878419001684
221490 88 18117284876370482194
22646028 1 18343298180125742742
23402539 116 18201995521292579733
23402655 69 18341609283242534125
23557571 272 17346600776962414713
23559900 14 18338226197833587577
26918003 58 18260268577340827371
34797466 226 17059782238339713948
3545911 37 18410576146063547401
42 15 18408325479820320552
4214541 1 18410294696497905409
4990 188 18060145323513142334
5104073 3 18410012122062250440
542803 24 18343867714343091608
77779 3 18410858750299970394
9709674 26 18412552002275483127
9981440 41 17254556522464274064

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
10.63
1.54
0.81
4.41
0.2
-0.2
-0.48
0.16
-0.36
0.14
-0.87
-0.12
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.451

> <PUBCHEM_SHAPE_VOLUME>
181.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$