70611787
  -OEChem-04182421373D

 36 38  0     1  0  0  0  0  0999 V2000
    4.0372   -1.6500   -0.2377 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    0.5551   -1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    3.6468   -0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    1.0661    1.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -0.3339   -0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    1.4834    0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979   -1.0713    0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -2.3239    0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -2.5655   -1.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -0.1527   -0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -2.1953    0.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    0.8826   -0.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117   -0.6858   -0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    2.5246    0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2245    1.8661    0.7526 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6954    1.4531   -0.6107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5994    0.9940   -0.4452 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7520    0.6321    0.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8920   -0.1408   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -1.4079    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -1.4162    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   -1.6740    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    0.5135   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.8795    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    2.5649    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    1.8875   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    1.5810   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    0.1038    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    4.0354   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    1.6650    2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -1.6902    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200    2.1955   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756   -2.6280    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079    1.2810   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785   -1.6871    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -3.2193    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 19  2  0  0  0  0
 12 23  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70611787

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
34
69
76
73
50
80
12
83
60
14
66
47
56
81
35
3
5
46
70
77
43
37
57
26
85
44
78
13
64
19
71
84
18
45
52
15
67
75
31
2
28
74
82
40
17
79
54
72
33
61
58
10
29
30
8
42
63
65
48
32
25
62
68
9
16
55
27
23
51
53
6
24
41
38
49
21
4
36
22
39
7
11
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.51
10 0.05
11 -0.57
12 -0.57
13 -0.62
14 0.28
15 0.28
16 0.28
17 0.54
18 0.56
19 0.11
2 -0.56
20 0.04
21 0.23
22 0.16
23 0.47
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.4
33 0.15
34 0.15
35 0.5
36 0.5
4 -0.68
5 -0.55
6 -0.68
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 20 cation
3 10 12 19 cation
3 12 13 23 cation
4 1 7 8 9 anion
5 10 11 19 20 21 rings
5 2 14 15 16 17 rings
6 12 13 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0435734B00000001

> <PUBCHEM_MMFF94_ENERGY>
17.6444

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.918

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18411142411578720880
12403259 226 18337105774331846293
12553582 1 18265637428031185122
12788726 201 18116995473195080912
13004483 165 18338787932353176226
13134695 92 17775279504150314329
13533116 47 18272089448183296361
13583140 156 17343215526731520137
14341114 328 13326846725772923590
14790565 3 17329990192582673197
14866123 147 17764877896290835723
15196674 1 18408885156913957119
15352361 1 18411139100196047414
15536298 74 18410008857671047691
15885798 251 18410012109172228844
17349148 13 17703517653138655143
17492 89 18121218942234658431
17804303 29 18333733537550872767
20645477 70 18412263952014650094
20832881 197 18334577919272959939
21250096 35 18411980239154353510
21279426 13 18337668608115260037
2215653 11 18410289203535466639
23175994 123 18411984641801514429
23419403 2 17630580389274111848
23559900 14 18411697729407100688
3004659 81 18114186320087157846
314173 41 18407763646706264694
335352 9 18409166581047360477
3421961 26 18412543241032419872
350125 39 18334575695271178133
5104073 3 18270125733543713947
5207 123 18341054029675263574
633830 44 16443063950021812669
6443956 14 18408324406173539644
9709674 26 18190744335112867979
9981440 41 17254837993066844265

> <PUBCHEM_SHAPE_MULTIPOLES>
410.3
10.38
3.07
0.99
2.56
0.85
-0.14
-6.7
0.81
-2.35
0.05
-0.53
0.04
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.387

> <PUBCHEM_SHAPE_VOLUME>
231.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$