3342393
  -OEChem-04252409033D

 52 55  0     0  0  0  0  0  0999 V2000
    2.9098   -0.1057    2.1091 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    2.3486    0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.9920   -1.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   -1.8102   -0.7893 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4609    0.2994   -0.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926    1.2843   -0.6461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162   -2.1151   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964   -0.4577   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725   -1.0167   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175    0.6133   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812   -2.9045   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    1.2458    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551    0.9105    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    1.2249   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.8999    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    0.2793    1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    0.2740    1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -0.0318    2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    0.5571   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    2.5353   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -0.8542   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -1.2551    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -1.7891   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -2.5949    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    3.6596   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -3.1224   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -3.5246    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    4.4579   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676   -1.7746   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -3.0855   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653   -2.1727    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662   -0.5020    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7892   -0.2913   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -1.2193   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -0.9999   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982    0.6771   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339    1.5901   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058   -3.8379   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551   -2.9730    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2483   -2.6541   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    1.6872   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    0.0304    2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -0.5122    3.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    2.7515   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    2.4369   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -1.4903   -2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   -2.9328    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    3.8440    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -3.8448   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -4.5623    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    5.2630    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631    4.3279   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
3342393

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
28
7
13
32
16
4
33
23
35
22
15
19
6
27
36
12
26
9
14
20
18
31
25
29
17
30
21
11
2
8
10
3
5
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.2
10 0.3
11 0.5
12 0.54
13 0.09
14 -0.15
15 0.12
16 -0.15
17 0.1
18 -0.15
19 0.54
2 -0.57
20 0.44
21 0.09
22 0.1
23 -0.15
24 -0.15
25 -0.29
26 -0.15
27 -0.15
28 -0.3
29 0.45
3 -0.57
4 -0.96
41 0.15
42 0.15
43 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
6 -0.48
7 0.5
8 0.5
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 4 cation
1 4 donor
6 13 14 15 16 17 18 rings
6 21 22 23 24 26 27 rings
6 4 5 7 8 9 10 rings
7 1 6 15 17 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0033003900000001

> <PUBCHEM_MMFF94_ENERGY>
103.5597

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.688

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18127980702653908430
11578080 2 17913480243756701976
11796584 16 18058450902484404135
14251751 18 18272924999395100883
14848178 5 18130218259949890311
14950920 106 12175623949598555031
15664445 248 18339079397466366076
17492 89 18412544327606450327
17909252 39 18338518663489047761
1813 80 18337383851197920601
20626108 58 18342456989548694614
20775438 99 18045771545184496779
20775530 9 18129656392402360470
21475661 188 7925619025321916234
23559900 14 18343298206244011357
238 59 18044672025024288512
25222932 49 16699750514119532551
2838139 119 11963398452830964155
3004659 81 18410571833905631551
4017518 198 16246872193277672366
46194498 28 18114740546545107399
463206 1 18189058607330078530
57527295 17 18041571243256840844
6004065 56 18337675342909245228
70251023 43 18336833082399829569
7471813 234 17896600571147714362
7970288 3 18193555558543526310
9831232 110 18338788018807352303
9981440 41 17687182406000648456

> <PUBCHEM_SHAPE_MULTIPOLES>
553.39
11.58
4.41
1.77
16.82
1.61
-0.79
-11.13
3.87
-2.47
1.39
-1.52
-0.06
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1178.211

> <PUBCHEM_SHAPE_VOLUME>
308.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$