20835620
  -OEChem-05122408313D

 32 33  0     1  0  0  0  0  0999 V2000
    5.3169   -1.1722   -1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -2.4411    0.2499 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.2013   -0.1839    0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -2.4993   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -2.7905    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064   -1.2125    0.0450 N   0  3  2  0  0  0  0  0  0  0  0  0
    0.5084    0.8336   -1.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    1.7952   -0.9077 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -0.1691    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    0.8326   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.1687   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335    0.8316    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    1.8333    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    1.3337   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    1.8329    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   -0.1250   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -0.6258    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347    2.2099   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115    0.2582    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    1.7100    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -2.0828    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -0.9470   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    0.8419    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    2.6290    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -1.0534    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    2.6119    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    0.1427   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485   -0.8164   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.2777   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614    2.3609    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -1.9559   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -3.4714   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 31  1  0  0  0  0
  2  6  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
20835620

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
80
73
77
11
35
54
78
64
75
19
53
79
40
25
30
46
26
12
66
49
34
36
22
62
56
39
72
67
61
81
31
68
8
29
60
74
18
13
71
32
38
2
63
70
27
76
55
1
41
45
24
69
33
59
15
50
47
48
42
4
21
16
44
65
52
14
20
28
7
17
51
6
43
5
23
37
58
57
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.51
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 0.42
15 -0.15
16 -0.14
17 0.03
18 -0.14
19 0.54
2 -0.75
20 -0.14
21 0.71
22 0.15
23 0.15
24 0.15
25 0.36
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.4
32 0.5
4 -0.65
5 -0.57
6 0.49
7 -0.46
8 -0.49
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
3 4 5 21 anion
6 14 16 17 18 19 20 rings
6 9 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
013DED2400000003

> <PUBCHEM_MMFF94_ENERGY>
67.9338

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.163

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 16613364737304159584
11045977 3 18272647935228275744
11128504 68 16515977995045922964
11370993 144 18202847647173166881
11405975 8 18272369767312969464
11552529 35 17773310343122466911
12346177 29 18261661654167521541
12507560 40 18272646852991631592
12553582 1 17312817195208449717
12596602 18 14476661010825546374
12633257 1 18059027119823755809
12670546 177 11025794288584156513
12892183 10 18129656542467232936
13402501 40 18341055103807984462
13533116 47 18198620124228410239
13551218 46 18409732859421230667
13583140 156 17845923156104365216
13675066 3 18131343116353519448
14251751 18 18115578233220379506
14341114 176 18343305863970350744
14420673 8 18267590108942606350
14617045 38 18335711498544787522
14739800 52 10159403251408530798
14866123 147 17119737181298662674
15042514 8 18334583490626199555
15537594 2 17821731598090264754
17492 89 18191589859412293891
17804303 29 18410858732914697900
1813 80 17240480329454064253
19141452 34 18410856586042628559
193927 3 17750240369021709987
20281475 54 18334012808993329684
20681677 274 18343015614312209368
21065198 57 18413666915666493112
21065199 12 18271518796995207032
21673915 165 18336822086845494010
23559900 14 18412258454256395144
2838139 119 15625663783451582809
316301 35 18408597051035457394
351380 3 17530685402692856488
4214541 1 18411418393044437593
474 4 13542465405513005648
5104073 3 18272929423200457536
56633871 153 18337684108948013691
5924683 9 18130498756143231391
59755656 215 18336262337143751319
602551 16 18334855026394491976
6433294 58 18264485075500569962
8863177 126 18341895195200153166
9709674 26 18338795740165883467

> <PUBCHEM_SHAPE_MULTIPOLES>
387.88
11.37
2.79
1
3.7
1.28
-0.02
4.38
-1.23
-1.13
-0.26
0.82
-0.24
1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.343

> <PUBCHEM_SHAPE_VOLUME>
212.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$