29393
  -OEChem-10201909243D

 41 41  0     0  0  0  0  0  0999 V2000
    4.1046   -0.1213   -0.2927 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029   -1.4328   -0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835    1.0790   -0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    3.5104   -0.4072 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1502   -3.4958    0.0985 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5887    2.5227   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   -2.3793    0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    0.0775   -0.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    2.4784   -0.3067 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4883   -2.4188    0.0469 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4937   -0.0135    1.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.0259   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    0.1901    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    0.0307   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -0.3407   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    0.3065    2.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    1.2112   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -1.1973   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -0.0630   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    1.1646   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268   -1.2439   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347   -0.3637   -2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602    0.4732    3.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916   -0.7188   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    0.9852   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    1.0790    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840   -0.6807    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -1.3277   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    0.3822   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -0.5858    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    1.1726    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    2.0748   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   -2.1906   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458    0.6173   -2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589   -1.0988   -3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9657   -0.6308   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739    1.3796    3.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -0.3833    3.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.5506    4.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155    0.8612    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.8554    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 23  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
29393

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.45
10 0.91
11 -0.98
12 0.37
13 0.37
14 0.1
17 0.13
18 0.13
19 -0.01
2 -0.65
20 -0.15
21 -0.15
3 -0.65
32 0.15
33 0.15
4 -0.52
40 0.42
41 0.42
5 -0.52
6 -0.52
7 -0.52
8 -0.84
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 11 donor
1 2 acceptor
1 22 hydrophobe
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 8 cation
6 14 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
000072D100000001

> <PUBCHEM_MMFF94_ENERGY>
81.4901

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.153

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988924509521775784
10693767 8 18129358476396368871
10967382 1 18409448094219730158
11680986 33 18053094313777957108
12236239 1 17918276442051064391
12553582 1 18337968864978720108
12592029 89 18186793656453048923
13140716 1 18265335191214045466
13583140 156 16950287338448521444
13911987 19 18261679250221109918
13965767 371 16837458556125376185
14787075 74 17344892208569639761
14790565 3 18337964406460405693
15309172 13 18338253578096943466
16752209 62 18334854962096609116
16945 1 18409174303007960294
17349148 13 18131356344509698526
17492 54 18335127713847094391
19010151 120 18343860022067493437
200 152 17775280590850464623
20510252 161 18342174411108540280
21029758 11 18341041995150844773
229495 10 17838633162336729601
2334 1 17977107087073665902
23402539 116 18342729702522953669
23419403 2 17556283300825178235
23493267 7 16950566553792496920
23557571 272 14620533211010476017
23558518 356 17610613120753425312
23559900 14 18339923827134447404
2748010 2 18050850215098888724
3286 77 17060331912469647250
81228 2 18269838786552314522

> <PUBCHEM_SHAPE_MULTIPOLES>
422.04
7.65
2.73
2.11
4.26
0
-2.3
1.11
3.16
0.08
0.31
-2.96
-0.58
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.372

> <PUBCHEM_SHAPE_VOLUME>
246.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$