71271413
  -OEChem-04232413223D

 36 36  0     1  0  0  0  0  0999 V2000
   -0.3814    2.1681    1.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    2.4689   -0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -0.6993   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -0.4303   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    0.2342    0.3366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4763    0.5904    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -1.3512   -1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -1.6782    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    0.0241    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    1.7266    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -1.1033    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    0.9789   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -1.2757    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -2.1390    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.8065   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -0.3207   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265    0.1843   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -1.3912   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -0.2002    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    0.3892    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    1.0332    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962    1.3340   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -2.2907   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773   -1.5768   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -0.6880   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -2.5989    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -1.9608    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -1.2424    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    1.8576   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -2.1478    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -1.7239    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -2.5497    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761   -2.9845    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    1.5466   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -0.4556   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    3.1305    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 36  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71271413

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.66
11 -0.14
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.15
2 -0.57
29 0.15
30 0.15
34 0.15
35 0.15
36 0.5
5 0.2
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
043F83F500000001

> <PUBCHEM_MMFF94_ENERGY>
47.6887

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18193004930713315250
11578080 2 18122028019299166236
12553582 1 18341607144465008055
13296908 3 18059850705403697127
13538477 17 18269275651561605152
14617773 55 18340497664085957664
14787075 74 18127119991239275960
15375462 189 18410857663794719947
15906896 17 18126296237707015433
16752209 62 18127401268420416637
16945 1 18114172025739547219
18186145 218 17821728355511359654
19422 9 18412548729652523199
200 152 18408604760163889934
20281407 28 17561367274808500446
20361792 2 18060128890583230423
22112679 90 18058751163669355049
228727 97 18411149042992375708
23402539 116 18411701002382943214
23419403 2 16602864667546832514
23557571 272 17775284911819601384
23559900 14 18336833100022446500
25610 137 18261684760674634398
2748010 2 15956690896739972674
3312278 4 18334580139681452451
353137 74 18334579031606179370
57096353 35 18335426793868221742
6992083 37 17472417647678848066
7364860 26 17342929666419321793
77492 1 18410297973589418908
81228 2 18129675079688481513

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.16
2.26
1.27
0.09
0.51
-0.08
-1.91
2.03
0.36
-0.75
0.36
-0.01
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.241

> <PUBCHEM_SHAPE_VOLUME>
185.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$