71086211
  -OEChem-04232411003D

 39 41  0     1  0  0  0  0  0999 V2000
   -1.6100    0.7129    0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237   -0.0635    0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -1.0427   -1.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7306   -1.4210   -0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831    0.2014   -0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -1.7191   -0.8773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    1.2088    0.7857 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.3481    1.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    1.2808    0.3001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5124    2.3029   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    1.3478   -0.2640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8068    1.8646   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739    0.3616   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    0.1923    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -0.9953   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -0.9724   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -1.4792   -0.3239 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6433   -1.0827    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    1.2366    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3422   -0.9628    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316   -1.3189    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    1.7393    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213    2.3613   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485    3.2982   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034    2.1793    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    2.6727   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    1.0604   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -0.5166   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    0.8339   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -1.2307   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -2.5752   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    2.0667    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053   -1.4172    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075   -1.6056    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421    2.2763    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -1.4121   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671   -1.7765    2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7425   -2.0389    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402   -0.4237    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71086211

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
11 0.28
13 0.28
14 -0.07
15 0.05
16 0.04
17 0.46
18 0.25
19 0.44
2 -0.43
20 0.66
21 0.06
3 -0.68
30 0.15
32 0.4
35 0.06
36 0.4
4 -0.57
5 0.05
6 -0.57
7 -0.53
8 -0.7
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 7 donor
3 5 6 16 cation
3 7 8 19 cation
5 1 9 10 11 12 rings
5 5 6 14 15 16 rings
7 7 8 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
043CB08300000001

> <PUBCHEM_MMFF94_ENERGY>
36.8681

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.786

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187094922960377818
11089746 13 14129059205860216694
12363563 72 17895205410977149001
12403259 226 18265607685488265828
13544653 18 18411983576934695281
13583140 156 17897701216219497580
14341114 328 16774083994495667299
14350574 20 18130514046142194782
15183329 4 12540688224306427163
15880784 105 17917996096593139659
17349148 13 16370731383107475769
1813 80 18040721381061753197
18222031 100 18187369834831492557
18785283 64 18128243678985130776
193927 3 18261118491244347209
20028762 73 17988637532270960511
20261772 1 18273209820077176879
20374829 77 18040154016150567233
21079973 296 18334294258136685913
21267235 1 18130791123447018278
21521239 73 12396297097551212033
21728266 224 17386274398744547209
22079108 93 17274812614512200000
221490 88 18127408956485801166
23402539 116 17603582989718929485
23557571 272 18187356576610763581
23559900 14 17971466296012571718
293599 30 11095885977659709761
29717793 49 15213295296826706722
314173 85 18333452045690023077
465052 167 18334012813303848448
5104073 3 18199462178041151104
59682541 52 12468624067584806235
7495541 125 18410291381178609872

> <PUBCHEM_SHAPE_MULTIPOLES>
388.77
12.79
2.07
1.29
9.89
0.57
-0.04
-7.27
-3.52
0.72
0.33
-0.11
-0.13
1.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.75

> <PUBCHEM_SHAPE_VOLUME>
216.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$