53359
  -OEChem-04242407413D

 38 39  0     0  0  0  0  0  0999 V2000
    2.9947   -1.0587   -2.1267 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609   -1.5810    0.4167 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    0.3975    1.2058 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    0.0027   -0.9174 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328    2.4028   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    1.9860    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    1.8114    0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.5640    0.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -0.3756   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.7979   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -1.3177   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    0.1444   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    0.9765   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    1.4836   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -2.1499    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -2.6570    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -0.9585   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    1.8989   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.0723    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -0.2536    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -0.1835    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905   -0.4988    1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.2911    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    3.0738    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    1.3490   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   -2.6425    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -3.3895    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    2.9405   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524   -4.1163    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809   -0.7307   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -0.4478    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -1.2528    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -0.6848    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.4937    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252    3.2652    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212    4.0318    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    2.4887    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840    2.9419    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 23  1  0  0  0  0
  6 38  1  0  0  0  0
  7 23  2  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53359

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
14
3
10
9
12
13
4
15
5
7
6
1
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.38
11 0.09
12 -0.14
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.35
18 -0.15
19 -0.15
2 -0.34
20 1.16
21 0.36
22 0.3
23 0.66
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
38 0.5
4 -0.34
5 -0.36
6 -0.65
7 -0.57
8 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 23 anion
6 9 10 11 15 16 19 rings
6 9 10 12 13 14 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0000D06F00000002

> <PUBCHEM_MMFF94_ENERGY>
97.3916

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18338504301767367074
10366900 7 18059564832391122593
10411042 1 17617097348734316658
10498660 4 18337954463420737108
1100329 8 18118968237257195421
12236239 1 17385444332597201174
12390115 104 18270695185513624992
12403259 415 18337961086449815454
12403260 363 18267006298164028458
12553582 1 18262533528439311879
12596602 18 17313377972119176152
12633257 1 18337376241264913040
13140716 1 18191877931811978355
13224815 77 18338233756690828127
13583140 156 16878216532663877669
13965767 371 17679300759102660204
14178342 30 18191307078991832833
14739800 52 18194942232459595480
14787075 74 18201432610162662405
14790565 3 18410297994880405516
15196674 1 18410008806569211996
16945 1 17254553799639039791
1813 80 16299508259337048258
18186145 218 17987523610673815055
20510252 161 18341896272798990849
21756936 100 18270951445354135996
23227448 37 18340766065314042694
2334 1 17975985581034833895
23402539 116 18338788017820395535
23557571 272 18341621438411250164
23559900 14 18126003763493373422
2748010 2 17975137544000321879
350125 39 18410575110897697577
474 4 18196928881575815152
5104073 3 18262239898013960264
6333272 397 18409726253450065550
633830 44 18128533760717034628
7097593 13 17245809469225281658
7808743 9 18339077194227037424
90316 7 17313662629408508573

> <PUBCHEM_SHAPE_MULTIPOLES>
453.35
9.52
3.09
1.21
4.34
0.13
-0.1
5.45
1.24
-1.14
0.24
0.83
-0.17
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.997

> <PUBCHEM_SHAPE_VOLUME>
258

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$