146153074
  -OEChem-07222402343D

 58 62  0     1  0  0  0  0  0999 V2000
    0.8137   -3.8713   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622    2.2018    0.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    2.5109    1.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    2.8311   -1.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -2.7211    0.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    3.6132   -0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -0.3109    2.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.3223    2.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -1.2504    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959    1.1792   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    0.6144    0.4875 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2505   -0.0664   -1.7743 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2596   -0.2066    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -0.7291    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -1.4106   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    1.6468    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    0.9612   -1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    0.4306   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -2.5950    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -3.1456    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    3.3988    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -3.0970    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    4.0886    1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788   -2.4967    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -0.9974    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313   -0.3053   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -0.6561   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    0.0609   -2.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365    0.6445   -3.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    0.9664    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -0.1913   -2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -0.5182   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -0.1052    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -1.4592    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -0.6068    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.7608   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -2.1577   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289    1.8040    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    2.6178    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.9142   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    0.6238   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    1.3800   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   -0.2868   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -2.5041    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396   -3.3415    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -2.1459    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -4.1910    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -2.8078   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    3.3706    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    4.7923    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    4.6520    2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -2.8687    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -2.8633    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -0.5439   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    0.7833   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864   -0.4127   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512   -1.7318   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    1.1625   -4.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  2  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 46  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  3  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153074

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.26
19 0.06
2 0.58
20 0.57
21 0.34
22 0.3
23 0.18
24 0.09
25 0.23
26 0.09
27 0.2
28 -0.2
29 -0.18
3 -0.71
4 -0.42
46 0.37
5 -0.73
58 0.18
6 -0.23
7 -0.21
8 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 29 hydrophobe
1 5 donor
3 3 6 21 cation
5 2 3 4 6 21 rings
6 10 11 12 16 17 18 rings
6 9 10 11 13 14 16 rings
6 9 10 12 13 15 17 rings
6 9 11 12 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B61E7200000001

> <PUBCHEM_MMFF94_ENERGY>
56.5329

> <PUBCHEM_FEATURE_SELFOVERLAP>
58.113

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18265915574149655336
10675989 125 18192408811150161813
11513181 2 17841428137843147854
12156800 1 14499982523917358827
12539773 59 17488482831347711107
12553582 1 18339095855284880201
12788726 201 18341605975869926164
13140716 1 18266472060335902810
13402501 40 18114732815994410095
13761468 95 17971508227651566198
13911987 19 18336272352532673708
13947920 24 18041003972603516548
14114206 34 18198085696915964677
14114207 22 16230505086065391331
14178342 30 18193848037679681904
17093844 170 18338531732932007048
17357779 13 18413389843068093069
17921350 177 17896304982169938789
18219364 16 18262521510788709611
20764821 26 18263356052940837645
21197605 99 17835262055987853961
23559900 14 18127151864782209124
238 59 18192975240052966447
3027735 51 18268144267234707097
338550 245 17831307094765136881
35225 105 17199686068836445473
3524813 1 18042124413559218783
354706 35 18121485019652990909
463206 1 17545303195242015205
6438718 38 17843135714082068625
70251023 43 17982166721863502959
7226269 152 18263932193292556622

> <PUBCHEM_SHAPE_MULTIPOLES>
556.07
7.87
4.78
2.27
2.36
1.53
1.07
-0.81
3.48
1.4
-1.78
2.79
0.71
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1181.662

> <PUBCHEM_SHAPE_VOLUME>
303.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
