1130
  -OEChem-06042102303D

 35 36  0     0  0  0  0  0  0999 V2000
    1.9482   -1.4031    1.1960 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4560    0.0914    0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -0.1068   -0.4941 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7201   -0.8639    0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    1.4253    0.6944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -2.0011   -1.2937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    0.5579   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    0.3112   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -0.0313    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    0.3463    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    0.2785   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -1.1531    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    1.7455   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -0.3197    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   -0.8301   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    1.3888    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    0.2813    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    0.2828    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -0.3228   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    1.3283   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.1017    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    1.4358    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -1.8183    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    1.5202   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    2.5652   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    2.1165   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -0.0562   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119   -1.4104    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    2.3123    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.9106   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -2.8004   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    1.0593    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -0.7269    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975    0.9253    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484    0.6543    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
1130

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.18
11 -0.14
12 0.22
13 0.18
14 0.28
15 0.41
16 0.16
17 0.48
18 0.14
2 -0.68
23 0.15
29 0.15
3 -0.18
30 0.4
31 0.4
32 0.4
4 -0.62
5 -0.62
6 -0.9
7 0.15
8 0.66
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 6 donor
3 4 5 17 cation
3 4 6 15 cation
5 1 3 7 9 12 rings
6 4 5 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000046A0000001F

> <PUBCHEM_MMFF94_ENERGY>
47.9658

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.656

> <PUBCHEM_SHAPE_FINGERPRINT>
12236239 1 18410011052377905517
12251169 10 18334576836941110197
124424 183 15339114654555927262
12507560 40 18265054635323484117
13140716 1 17750242580713485498
13214271 11 17458338603111573133
13965767 371 17692837903293508249
14251718 22 13479134601316174704
14341114 176 18336834099742297034
14386348 63 15502376720800705993
15048467 5 17203605995946968048
15209289 33 18113618993060823954
15209294 21 18342170055552357034
15375462 189 18187358818282452888
15527383 91 17676490544509703733
17834072 33 11530487731315879210
1813 80 17604158025836857902
19050596 39 18335987549109308409
19862831 5 10159691404626459929
200 152 15791729706998694433
20028762 73 18115313409162703235
20645477 56 17917992763260375529
20871999 31 11963383051151502687
22224240 67 18113336426972529354
231179 274 14908181949721476636
23402539 116 15482664676401397096
23493267 7 17132109139179207554
23557571 272 16271642390527559039
23559900 14 17416989312339089916
23622692 88 18410576180138404013
25 1 13902189274692577613
26918003 58 17458348546251104569
3009799 131 12031783652820979162
465052 167 16732989725848176978
474229 33 16515685542032674730
59755656 520 17132110226322502447
633830 44 16916768718001685298

> <PUBCHEM_SHAPE_MULTIPOLES>
348.49
10.94
1.52
1.26
5.72
0.1
-0.14
-0.47
4.45
0.12
-0.21
-0.95
-0.14
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.529

> <PUBCHEM_SHAPE_VOLUME>
203.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
