58864687
  -OEChem-04192405243D

 29 29  0     0  0  0  0  0  0999 V2000
    0.3560    0.6212   -0.8413 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    0.5567    0.5763 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -1.6536    0.8936 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -1.7687   -0.5415 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868   -0.7449   -1.0766 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -0.5531   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    0.6746   -2.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    0.1113    1.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    1.2696    1.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    0.8303    0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -1.0279    0.0045 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8657    1.1216   -0.7427 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.0535   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    1.9539    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -0.1092   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    0.5068    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.6699    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383   -2.2141   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -0.9579   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    2.9027    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    2.2190   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347    2.8915   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    1.8147    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -0.1217   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    1.1692    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -1.3126    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069   -2.1887   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043   -2.2515   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -3.1007   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  CHG  2  11   1  12  -1
M  END
> <PUBCHEM_COMPOUND_CID>
58864687

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
24
33
8
13
14
26
39
27
6
10
20
5
35
32
15
17
2
25
21
29
7
9
38
22
34
31
12
18
19
36
23
3
30
37
11
28
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.73
10 -0.76
11 -0.76
12 -0.08
13 0.51
14 0.11
15 0.65
16 0.2
17 0.2
18 0.51
19 1.13
2 0.73
24 0.15
25 0.15
26 0.15
3 -0.34
4 -0.34
5 -0.34
6 -0.65
7 -0.65
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 15 cation
5 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0382342F00000001

> <PUBCHEM_MMFF94_ENERGY>
31.3461

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.594

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18407759235595484149
10646746 165 10015568511532255806
11543360 7 13190630480891560401
11552529 35 17346594222768910159
11615756 256 10519689125005347883
11769659 78 18261111841991505244
12346177 29 17968650519796014197
12363563 72 17967818266686784081
12500047 106 17974563602856526245
12553582 1 16515686606815480241
12596599 1 18271533022090428187
12633257 1 17988368052936758483
12892183 10 17561081436076244011
13296908 3 18334572430151975913
13544653 18 18260547852951358341
13583140 156 17774986995191240337
13693222 15 18272932726220224433
14123255 52 9583255932912348071
1420 369 18339083804182004563
14289901 80 18411982472453120592
14787075 74 18265051521282875384
15239191 94 18411140207928110722
1741750 31 10015860977240963613
17834072 14 18337379522551387757
19107657 162 18333732403289207385
20281475 54 18411425041991460885
20291156 8 18260833700215247953
20645477 56 9439108871520055429
20645477 70 17968937647044248565
20671657 53 16660361519514157533
21864079 5 15051728720108100481
22646028 28 18408608080294844515
231179 274 12607416446666210889
232386 152 18262250970919950005
23402539 116 16660932063317703358
23402655 69 11241964867627682554
23503958 8 18202567267718948515
23559900 14 18410003304447236340
24859131 72 18130788958350874327
25 1 9727367834984794693
251288 83 18411416258572077656
27216 239 11887951064924014119
31174 14 17917702560757606832
3286 77 17632855356346281883
449060 23 18040157288161506689
633830 44 10735881685427309098
9882013 296 17917147311806816073

> <PUBCHEM_SHAPE_MULTIPOLES>
338.47
8.47
1.99
1.41
0.46
0.14
-0.03
4.52
1.39
0.49
-0.2
0.06
-0.11
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.34

> <PUBCHEM_SHAPE_VOLUME>
201.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$