71306981
  -OEChem-04192423023D

 33 33  0     0  0  0  0  0  0999 V2000
    0.0786    2.2072    0.0417 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    2.5072   -1.3811 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1531    1.8535    0.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    3.1747    0.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -1.1437    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593   -1.2078   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312   -0.5830   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.4696   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -1.8334    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    0.1692   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    0.7499    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -1.6155   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -1.5422   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    0.8234    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -0.3226    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -2.7673   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -2.1584    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -0.5628    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -1.8504   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -1.2695   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    0.3475   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -2.8357    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -1.9277    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -1.2260    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    0.5911   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084    0.1003   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    0.8733    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -2.5679   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    1.7534    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -0.2529    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -3.2966    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -3.4448   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -2.5169   -0.1766 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 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71306981

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.46
11 -0.01
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 0.14
2 -0.82
28 0.15
29 0.15
3 -0.82
30 0.15
4 -0.82
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
04400EE500000001

> <PUBCHEM_MMFF94_ENERGY>
33.5012

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18410854322136194094
10967382 1 18340483482109318174
10980938 120 18196089069440156279
11086676 242 18272652359102268866
116883 192 18197780990196872766
12035759 4 18117305659944256868
13134695 92 18272079522419176653
13140716 1 18269276750999094234
14252887 29 18410575110707702866
14790565 3 18123191466153086328
14817 1 13198830320567896980
15442244 35 18341615893355211313
15501101 241 18262233447062862487
15848700 24 18340475708049779167
16945 1 18199456835064858820
17357779 13 18339626855119005109
19591789 44 17689718979752331108
20339313 130 18341904008003578671
20559304 39 18267593574938327581
20645477 70 18191855945995819751
20871998 22 18411138026243109822
21501502 16 18268154154344108074
21524375 3 17264975468772974869
2255824 54 17975981182476236709
2334 1 18412825763632815774
23419403 2 18193245612101600860
23526113 38 18118936205602072791
23559900 14 18265042532216725526
2748010 2 18199450092314337852
305870 269 17836359728551519937
3091708 16 9067957747864835624
54173680 148 17979636728285189234
633830 44 11314298404788052907
7364860 26 18196092368033029361
81228 2 18050018700545198651
8809292 202 18121778326884494198

> <PUBCHEM_SHAPE_MULTIPOLES>
315.51
6.34
3.24
0.92
4.6
1.69
0.06
-5.17
-0.99
-1.32
-0.24
0.32
0.2
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.157

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$