69641288
  -OEChem-04192400063D

 29 30  0     1  0  0  0  0  0999 V2000
    1.8447    0.6862   -0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -0.8322    1.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408   -2.2505   -0.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907    2.3005    0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -1.4715   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    0.2168   -0.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632   -0.5201   -0.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    1.5193   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283    0.6625    0.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -1.2877    0.2081 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3390   -1.3036    0.4422 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1141    0.1147   -0.3391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8377   -0.3367   -0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7718    1.0414    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358    1.4430   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528    0.2613   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -0.2434    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -2.2915    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274   -1.5288    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    0.0826   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -0.8214   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    0.6397    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    1.2008    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -1.4676    2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -2.2033   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    2.3244   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    2.8729    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678    1.6620    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0840    0.3379    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69641288

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.54
14 0.28
15 0.04
16 0.43
17 0.72
2 -0.68
24 0.4
25 0.4
26 0.15
27 0.4
28 0.37
29 0.37
3 -0.68
4 -0.68
5 -0.57
6 0.31
7 -0.71
8 -0.57
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 9 donor
3 6 8 15 cation
3 7 8 16 cation
5 1 10 11 12 13 rings
5 6 7 8 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0426A44800000001

> <PUBCHEM_MMFF94_ENERGY>
50.6269

> <PUBCHEM_FEATURE_SELFOVERLAP>
68.727

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18259985985440452475
11806522 49 18261672683495591007
12596602 18 18270417031395383107
12616999 72 16056886840226303988
12916754 54 18342179908270760775
13296908 3 18334854966043332365
13675066 3 18114188514762535821
14252887 29 18336274487173669299
14289901 80 18272367564073620955
14787075 74 18191302882429171473
15196674 1 18410575093812462087
15375358 24 18113898277804582691
15536298 74 18409731742101680878
18186145 218 17967532324833406775
19050596 39 18409727344213457795
19422 9 18272656697013936987
20279233 1 16225770705086794009
20281475 54 18060410318515936231
20645477 70 18339920424845232775
21452121 103 18412536600933839680
22485316 2 18411699889944085367
23402539 116 18334849545652329343
23557571 272 17603584076108383037
23559900 14 18340483353154830286
300161 21 18408034118372311021
3286 77 17968934176758438330
34934 24 18409724093276636237
449060 62 18343302599979665988
474 4 18188773984569516636
5104073 3 18409451362753055633
5374978 207 18410008814969145233
581208 293 17676489445098010222
6333272 397 18261672687859519768
7364860 26 18342739585838832902
77779 3 18341614789437833343
9709674 26 18335426776535877859

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
8.88
1.86
0.87
6.82
0.09
-0.22
0.78
-0.55
-1.56
0.05
-0.46
-0.17
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.03

> <PUBCHEM_SHAPE_VOLUME>
170.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$