5739868
  -OEChem-04232407303D

 35 36  0     0  0  0  0  0  0999 V2000
   -5.5017    1.2258   -0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881   -3.1978    0.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    2.2066    0.1827 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6986    2.8224   -0.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3619   -0.8081   -1.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -1.6345    0.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644   -0.9937   -0.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343    0.2637    0.5189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    1.9779   -0.1022 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4539   -0.3331    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -0.1302   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087    0.6277   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -0.1597    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -0.2696   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    0.1325    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    0.5292    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -0.6612   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214    0.3460   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    0.6615    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -0.5290   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -2.0271    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686   -0.1973   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262    0.1478    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -0.0135    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -0.4706   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -2.3533    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    0.9712    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -1.1802   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    1.1827    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -0.9650   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238   -1.2459   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    0.7578    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343    1.2342    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6080   -0.2505   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397   -0.2892    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 31  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
5739868

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.11
11 0.03
12 0.22
13 -0.15
14 -0.18
15 0.12
16 -0.15
17 -0.15
18 0.62
19 -0.15
2 -0.57
20 -0.15
21 0.69
22 0.57
23 0.06
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.37
32 0.37
4 -0.52
5 -0.57
6 -0.54
7 -0.49
8 -0.55
9 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
6 11 15 16 17 19 20 rings
6 6 7 10 12 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
21

> <PUBCHEM_CONFORMER_ID>
0057955C00000001

> <PUBCHEM_MMFF94_ENERGY>
82.8012

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.972

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18120374522264034675
10595046 47 18260268573045690882
11089746 13 17167864179857706828
11315181 36 17967534596728603540
11524674 6 16773797021692267247
11545043 162 18341612646112178426
12091667 2 18040156227410060370
12107183 9 17539677015822471736
12166972 35 17603870056405683700
12236239 1 17168142325780965424
12403259 415 17989198266131246952
13288520 33 18410293644547448499
13583140 156 18131910459699691287
13668630 136 16415478255352624396
1420 363 17918280865614431494
14573314 32 18340489976490091190
15183329 4 18334859377660703578
15961568 22 18116990186144269148
17844677 252 18410298042773444152
18681886 176 18334853978649331688
18927931 339 18409451414451301199
19489759 90 18334295366159133562
200 152 15864064377697757647
20567600 75 18201163174549034102
20645477 70 17131556029401816494
21033648 29 17703776012311462792
21065201 7 18410288099280446035
21267235 1 18335142050954499203
21623969 137 17203334407895438686
21792961 116 17846223229354532126
220451 1 18040714749326169554
2297311 6 18410577309904544291
23081809 10 17530686507459475690
23402539 116 18261107495468777510
23536379 177 18260267426558441906
23557571 272 18343866597799677457
23559900 14 18413102866274861929
23569943 247 14475863800945400652
335352 9 18408880738284237869
3545911 37 18411418393176098521
4073 2 18260272949665410378
4214541 1 18410292505974900713
542803 24 17167580488213491602
59755656 215 18413107238726006342
6327066 14 17752475465972118213
67856867 119 18115312296934419700
7495541 125 18059858415307934584

> <PUBCHEM_SHAPE_MULTIPOLES>
424.06
17.15
2.04
0.96
20.98
0.06
-0.01
2.13
2.18
-4.8
0.04
0.8
0.01
1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.893

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$