53420221
  -OEChem-07212422523D

 41 43  0     0  0  0  0  0  0999 V2000
    5.4654   -0.8760    0.0530 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -1.5165    1.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844   -1.6852   -1.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    1.4162   -0.6250 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6619    0.3644    0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    0.7047   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    1.4978    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    0.9639   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    2.6283   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    2.7082    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -0.5673   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.9994    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437   -0.0224   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -0.2710   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -1.0409   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -0.7928   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761   -1.2815   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941    0.3251    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654   -0.0503   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591   -2.1933   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768   -0.5865    1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094   -1.8457    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    1.1214    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    0.5423   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433    1.8388   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    3.3347    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    3.5480    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288   -1.1732   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    1.6102    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -2.0277   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -1.8762   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -1.5658   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    1.3043    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658    1.0283   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181   -3.1737   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518   -0.3152    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415   -2.5553    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928    0.9508   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7557    1.7654    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    1.7549    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    0.4485    2.1321 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  5  1  0  0  0  0
  1 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  3  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53420221

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.45
10 -0.15
11 -0.15
12 -0.15
13 -0.14
14 0.03
15 -0.15
16 -0.18
17 -0.15
18 -0.15
19 -0.17
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 0.36
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.42
4 0.05
5 -0.91
6 -0.15
8 0.4
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
5 4 6 7 9 10 rings
6 13 17 18 20 21 22 rings
6 6 7 11 12 14 15 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
032F20BD00000001

> <PUBCHEM_MMFF94_ENERGY>
49.2778

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.63

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 112 10807928280729621730
10577160 183 9222956903097908388
11089746 13 12107788523487883558
11445158 3 18261387910036992644
12166972 35 17821736039698612636
12236239 1 18114177498260956212
12422481 6 17560806502308345270
12596602 18 18041552564802624048
12670543 26 10881395435425056666
13073987 5 18337946797837374568
13103583 49 18129959939800762099
13631057 29 18113898260603744435
13740256 8 18409168839709430349
14211702 104 18188490151798503874
14251732 16 18408601483494142208
14251758 9 11095883774562896658
14461889 52 18334288804309117890
14787075 74 18261397779423249715
14849402 71 17345750948847868128
14856354 85 15626218056758526349
15183329 4 9727641591968240136
15685185 35 17537454186360796884
16110190 28 18201441423498942007
17349148 13 17603878775194354486
17780758 139 18131074840290942019
18335252 98 18410298025762392950
18927931 339 18409451358600720607
190975 80 18341048626664492442
19377110 9 18410579487521788472
200 152 16153713093673889644
20281389 69 10807929371107885310
21267235 1 18342743988612841054
22393880 68 12468920970247502243
2303208 19 18130231463085183302
23081809 10 15719396092908942318
23198884 109 8214140738011124939
23402539 116 17894352155293556661
23559900 14 17968088759516969685
2838139 119 9007062348527417291
3737641 26 18200604574791452175
392239 28 18412549816416100481
4015057 19 14346092926710481836
4938544 92 17917158204461343713
5104073 3 18199182902557038296
531348 171 12757141381668899265
5718773 13 18189619526755947003
6328613 192 10952041273940162690
7495541 125 18410291428265306352
9862886 166 17458630050744135747

> <PUBCHEM_SHAPE_MULTIPOLES>
455.48
16.79
2.36
1.29
19.38
0.89
0.3
-8.05
6.03
-1.5
0.15
-0.68
-0.28
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.451

> <PUBCHEM_SHAPE_VOLUME>
255.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
