35746174
  -OEChem-05132404093D

 39 42  0     0  0  0  0  0  0999 V2000
   -2.1433    0.5615   -1.6478 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    0.8295   -1.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -0.0077    0.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -2.8992    1.3423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6670   -1.9007   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    0.2590    0.7571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -1.7931   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -0.1639   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -1.8272   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -0.5773    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -0.7616   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -2.4235   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068    1.1216   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.2438    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -0.3786   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -2.2243    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -1.6182    1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -2.6267   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.9645   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    1.6041    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    3.2885   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    2.6064    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    4.2610    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    3.9266    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -2.4644    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -0.4306   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -3.5006   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    2.0641   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125    0.3301   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    1.5181    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    2.0062    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -3.0294    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.9542    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -3.6961   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   -2.3140   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050    3.5569   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    2.3561    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    5.2920   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    4.6965    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6 15  2  0  0  0  0
  6 20  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 25  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
35746174

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.08
11 -0.15
12 -0.18
13 0.28
14 0.28
15 0.33
16 -0.15
17 -0.15
18 0.03
19 0.04
2 -0.36
20 0.23
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.91
26 0.15
27 0.15
3 -0.36
32 0.15
33 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
5 -0.9
6 -0.57
7 0.03
8 0.08
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 25 anion
5 1 6 15 19 20 rings
6 19 20 21 22 23 24 rings
6 2 3 8 10 13 14 rings
6 7 8 10 11 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0221717E00000001

> <PUBCHEM_MMFF94_ENERGY>
73.2357

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.916

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18339923706654018227
10670039 82 18338811095549881276
10871710 139 18263942071010839356
11582403 64 15361891931500058189
11640471 11 18196646290160587772
11725454 13 16014090313221477245
12107183 9 17903341621145700434
12156800 1 15332991521144732673
12173636 292 18269834216395394605
12788726 201 18336255791344852819
13140716 1 18339081613474104265
13899415 154 18195537110799169059
13965767 371 17900820449277563100
14347332 77 18342462543306029518
14787075 74 17825948401403740098
14955137 171 17837240390432549351
17492 89 18334569110359333298
19311894 1 18125749828137277772
20510252 161 18411417336477383478
20600515 1 17700154354259172999
20715895 44 17900239932907882309
21049683 271 17972601271554712631
21864079 5 18196935470361491876
22182937 141 18268711619165583840
22749437 52 18124587588026560524
22907989 373 18412819170942555533
22956985 138 16890888674894690458
23557571 272 18413387648561136622
23558518 356 18050281475794088879
283562 15 18408887368748534402
3493558 16 17822002125786104341
350125 39 18269004093680686030
392239 28 18267302213084266416
469060 322 18264502834630423208
474 4 17547568176436756721
5048184 11 18267587901524523604
532947 4 17691958689190802093
7164475 11 18411417311013560934
7808743 9 18340774749981092696
9981440 41 17841964755235850570

> <PUBCHEM_SHAPE_MULTIPOLES>
489.88
8.38
4.95
1.45
9.1
2.57
0.04
1.12
0.05
-6.67
1.01
0.04
0.35
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1070.767

> <PUBCHEM_SHAPE_VOLUME>
266.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$