165055
  -OEChem-04262422243D

 35 35  0     1  0  0  0  0  0999 V2000
   -2.1570    1.5632   -2.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -1.7070   -0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    0.4110    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -0.5295    0.9871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787    0.4642   -1.1165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9443    0.5949    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381    0.4470   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -0.6320   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    1.5103    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -0.6481   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -1.7860    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672   -0.3337    2.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.4150    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    1.4941    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187   -2.7987    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    1.5353    1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003   -0.4235   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719    0.6679   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    1.5438    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -1.4617   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    2.3660    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -2.0799   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -1.7525   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -2.6083    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326   -1.1505    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -0.2812    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976    0.5895    2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    2.3547    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    1.5581   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -3.5593   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -3.2393    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -2.4715    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    2.4596    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    1.3642    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    1.6181    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165055

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.08
11 0.27
12 0.27
13 0.08
14 -0.15
15 0.28
16 0.28
2 -0.36
20 0.15
21 0.15
28 0.15
29 0.4
3 -0.36
4 -0.81
5 0.42
6 0.27
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
6 7 8 9 10 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
000284BF00000005

> <PUBCHEM_MMFF94_ENERGY>
63.3585

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18337388365219059114
11471102 22 18342741814314923153
12202030 40 18187367580026396559
12251169 10 18200324328565018107
12382932 28 18272931647829829995
12491281 212 15841553028202116128
12892183 10 18200052702090723059
13296908 3 18335985272439005487
15219456 202 18410007706656443300
15309172 13 18128244774153791640
15375358 24 18335405868740381213
15527383 91 18059030371019131002
15775835 57 15985115110642664753
16945 1 18272359893515523604
17844478 74 18335423464978767373
18186145 218 17846210129230077712
18981168 100 11527365135029785778
19049666 15 18191016807537147045
19784866 240 14418123024373035643
200 152 17630874088328347623
201361 129 17203334424668956856
20279233 1 18334851714863859061
20603629 256 18201165373124306058
20645477 70 18057872576542613622
20715346 28 18335134254744610940
21061003 4 18341332279121368473
232386 152 16371001923176708409
23402539 116 11747474109285270968
23526113 38 18193251058383713549
23557571 272 17749102249532308644
23559900 14 17968658190596951446
2748010 2 18339636724990793988
458136 41 18342185509330042972
568465 68 18268153234725345552
6049 1 18263086534894557732
7615 1 16486674884240741109
77492 1 16630517419234347933
81228 2 17676205737255641021
88987 49 16806161043064934269

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
6.44
2.2
1.55
0.62
1.33
0.16
0.3
3.21
-1.59
0.01
1.3
-0.37
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.14

> <PUBCHEM_SHAPE_VOLUME>
181.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$