59950526
  -OEChem-12282204313D

 24 24  0     0  0  0  0  0  0999 V2000
   -2.3896   -1.6172    0.1124 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -0.7739   -0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -3.1752   -0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -1.2953    1.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622   -1.4400   -0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075   -0.2489   -0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -1.9725    0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.9185    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    0.5187   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    2.2474    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    1.4479   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    3.1767    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    2.7770   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -0.0326    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    0.2651   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943   -0.7955   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    2.5933    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    1.1621   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    4.2109    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    3.5012   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.0588    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    1.2655   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -3.8382    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -0.9146   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  3  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59950526

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
16
10
14
6
9
15
7
5
8
2
4
3
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.67
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.18
15 -0.14
16 0.71
17 0.15
18 0.15
19 0.15
2 -0.27
20 0.15
21 0.15
22 0.15
23 0.5
24 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.65
7 -0.57
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0392C5BE00000001

> <PUBCHEM_MMFF94_ENERGY>
40.6494

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339643322393337422
11357001 24 18336552611854408097
11680986 33 18269822263575977153
12553582 1 18338804536380666614
13380535 76 17910668765994493036
15042514 8 18266744588779573945
15279307 12 17971472893061324098
20510252 161 18342456985153390344
20645476 183 18043809771231503164
20645477 70 17543613684336777535
20871998 184 18130504150115577716
20871998 22 18195523916263711041
20871999 31 18335692815315581653
21524375 3 17551784829009223484
21665056 4 18049439236542575694
23402539 116 18198611151852247565
23557571 272 18272377456037541852
23559900 14 18198614433844980186
23728640 28 18122334684205892034
2748010 2 18269817861028595052
3091708 16 8990569712660020505
3312278 4 18410010992775936012
3421961 26 17978231887342806467
43471831 8 17689715255783641801
54173680 148 18411417276242125348
7364860 26 17763462120598983245
81228 2 18335416855071727617
8809292 202 18339640044911004904
9709674 26 18056195770293159670

> <PUBCHEM_SHAPE_MULTIPOLES>
297.91
6.22
3.53
0.79
7.95
0.64
0.15
-4
-0.44
-2.92
0.33
-0.36
-0.13
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.736

> <PUBCHEM_SHAPE_VOLUME>
171.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$