54368357
  -OEChem-04162400423D

 28 29  0     0  0  0  0  0  0999 V2000
   -2.6205    0.6076    0.0778 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    1.2905   -1.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541   -0.4067    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    1.6663    1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -0.2719   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    0.4679    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -0.2173    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    0.4132   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -2.3396    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -1.6753   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -1.6119    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    1.8712    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    1.8078   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    2.5355    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014   -0.3068   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -3.8306   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -2.2740   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -2.1584    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    2.5098    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    2.3452   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    3.6213    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151   -0.9356    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826   -0.9239   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    0.3870   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -4.2134    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567   -4.1989   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -4.2463   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368    1.8914   -1.5105 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  7  1  0  0  0  0
  2 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54368357

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 0.14
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.15
28 0.5
3 -0.65
4 -0.65
7 -0.01
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 7 9 10 11 rings
6 5 6 8 12 13 14 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>
033D986500000001

> <PUBCHEM_MMFF94_ENERGY>
44.8194

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409728439351023119
10411042 1 17185878290557426619
10693767 8 17986659377444724983
10967382 1 18410857663752456706
12553582 1 17474957519465663903
12730499 353 18261945259833152557
13140716 1 18411138047765237616
13380535 76 18341332304943607958
14178342 30 18269267972339253041
14790565 3 18267325148495184260
15309172 13 18410582790135173001
15442244 35 18266739263294284066
16945 1 18122063100432900854
18186145 218 18413673504240971900
18219364 16 18335709316774994505
193761 8 17978512262765249378
19591789 44 18410017623931595662
20028762 73 18129663127132808535
20510252 161 18126571360110421899
20645476 183 17968958494778814206
21501502 16 18049722124827329260
21524375 3 18334015011989967810
2334 1 18266458887533698060
23402539 116 18272642463460617742
23419403 2 15806857685474127936
23463225 33 18335701607424521826
23493267 7 17386289779212552440
23559900 14 18342748442763264356
238 59 17901063557047376541
25 1 18263074427545384461
2748010 2 18410017653990715254
3060560 45 18410564063798181351
350125 39 18337398256760895817
352729 6 18268152139509113274
43471831 8 18265897960494464874
528886 8 18411415103236392216
54173680 148 18122628524620073442
589210 1 17905891727347984468
63268167 104 18339077073577634281
69090 78 18339076124268451563
7364860 26 18124316004079977175
74978 22 18266743665519802300
81228 2 17687740958007038035

> <PUBCHEM_SHAPE_MULTIPOLES>
315.51
4.8
3.41
0.75
0.03
2.61
-0.07
-1.86
-0.09
0.04
0.04
0.36
-0.23
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.776

> <PUBCHEM_SHAPE_VOLUME>
177.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$