458526
  -OEChem-05072422493D

 35 36  0     1  0  0  0  0  0999 V2000
   -0.3816    1.0132    1.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    0.3781    0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    0.6741   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -1.0509    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457   -0.1309   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -1.9123    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -1.6262   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    1.1899   -0.2346 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9669    2.6669   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    0.8290    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    0.2188    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    0.5425   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -0.6439    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -0.0279   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6324   -1.2143    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -0.9062   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    1.7246   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    0.4635   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -1.3522   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -1.2994    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    0.1900    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    0.0717   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -2.9732    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -1.7172    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -1.9817   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -2.1747   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    0.9813   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    2.8873    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    3.0290   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    3.2717   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    1.2541   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -0.8975    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138    0.2195   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -1.8992    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027   -1.3487   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
458526

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
43
40
11
5
13
37
41
4
24
14
48
12
49
31
34
10
42
21
20
17
26
47
22
35
28
30
38
7
9
6
33
46
39
18
23
15
32
36
29
25
44
19
45
27
2
16
8
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.42
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.81
3 0.27
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.27
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
6 11 12 13 14 15 16 rings
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006FF1E00000003

> <PUBCHEM_MMFF94_ENERGY>
33.7103

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15574978569089703087
11046707 91 17632295653156209430
11137873 295 18334860498177604163
11543360 7 16805615792882911502
11578080 2 17845634993753273241
11806522 49 18342176691577548456
12251169 10 13326850045708387237
12553582 1 18341339919904799538
12892183 10 13398626151927108958
13296908 3 18408885109711326518
13705890 14 18261108590933182284
14289901 80 14476959008203736790
14576447 43 18412824707345466582
14787075 74 17488172889291040744
15375462 189 17917713534340551211
15502722 9 18191308384308930916
15757776 16 18409729547800809846
16945 1 18338516451285471369
17834072 14 18261945276532765568
1798214 20 18413102849021276175
1813 80 17988658384257398356
18186145 218 16950285083084256340
19433438 38 17748825219777982086
200 152 18413388722170994250
20112054 13 9799402305018865382
20201158 50 18259705605274343931
20291156 8 18201720634859050062
20361792 2 17846774122422390165
20645477 70 18340201985641908215
20671657 53 18411140233745504348
20871999 31 18113613444110699229
21713013 43 18113619006067402455
22112679 90 17417273003213112801
221490 88 18190186878121905442
2255824 54 18127977605623622636
22646028 28 18202001010260972374
22802520 49 18113892793231812757
231179 274 8574438629332579586
232386 152 16773797043145529709
23402539 116 18272655606498581542
23526113 38 17603871113141659648
23557571 272 16516824734683800665
23559900 14 17968649424806038074
27216 239 10807636896867596743
2748010 2 17685791511111441408
2871803 45 18333733490169413614
298252 57 13406798826209545688
3323516 105 18186802521402262491
4028521 119 15936402330290191407
449060 23 17917724456764171030
4921388 177 16443074906472893875
5262128 65 17095815394312354781
90316 7 16200158664154941369

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
7.62
1.96
1.24
0.09
0.52
0.16
-3.87
-2.23
1.28
0.16
-0.86
0.14
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.938

> <PUBCHEM_SHAPE_VOLUME>
181.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$