441128
  -OEChem-05072422393D

 34 35  0     1  0  0  0  0  0999 V2000
    2.5653   -0.4659   -1.2378 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200   -2.4033    0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    1.9083   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    2.6595    1.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    2.5550   -0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    0.3882    0.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217   -1.3787    0.9958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -1.0589    0.3206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4676   -0.6465   -0.3045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0864   -1.5816   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    0.8126   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253   -1.0268    0.4394 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4113    0.6828    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -0.3888   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   -0.1800   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    2.0482    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -0.8794    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.0448   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -1.5441    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -0.8844   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -1.8873   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -2.4293    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -0.9004    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8338   -0.5406    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846    0.8744    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0536   -0.2535   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -2.9244    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.0820    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -1.8070    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452   -1.8437   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211   -0.1217   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    3.5823    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616   -2.2322    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153   -0.6486    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441128

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
5
23
6
18
21
12
11
14
24
8
4
13
17
3
2
22
16
9
20
10
15
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.33
10 0.14
11 0.58
12 0.28
13 0.12
14 -0.04
16 0.71
17 0.23
18 0.27
2 -0.68
27 0.4
3 -0.57
32 0.5
33 0.36
34 0.36
4 -0.65
5 -0.57
6 -0.39
7 -0.99
8 0.22
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
3 4 5 16 anion
7 6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0006BB2800000001

> <PUBCHEM_MMFF94_ENERGY>
53.7324

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408323254790111830
10465860 250 18410009914586248370
12236239 1 17821731602970969326
12403259 226 18338513161741507653
13140716 1 18269280238861224283
13214271 11 18200588095159458950
13862211 1 18411979161033497639
14178342 30 18057903349935848650
16945 1 18410582760318328127
17804303 29 18409733988617671879
18186145 218 17896030096306127847
200 152 17386007243764015310
20645477 70 18271249438733207207
21029758 11 18342458136014701881
21029758 27 18408608067167239270
21041028 32 18273501169347484569
21267235 1 18409739439210985726
21501502 16 18339939206826882045
221490 88 18264498458354497795
2297311 6 18272380720497666334
23366157 5 18044094794288848924
23402539 116 18271800203120546262
23419403 2 18268966787932337148
23532345 42 18272655628063056558
23557571 272 18129675080015334318
23559900 14 18261670484092605200
23622692 118 17987223616426209919
2748010 2 18050576432598769039
3286 77 18334859458536971719
335352 9 18410012126852959471
350125 39 18410017628553669053
5104073 3 18198637708030483139
5493415 88 18411701001807890981
59554788 191 18408885113922106212
7364860 26 18127975410916374880
76465 3 18337389447725371711
81228 2 17981913868363560472

> <PUBCHEM_SHAPE_MULTIPOLES>
340.84
9.12
2.44
0.9
5.14
1.51
-0.03
-5.96
1.5
-0.14
0.25
0.58
0.06
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.764

> <PUBCHEM_SHAPE_VOLUME>
200.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$