4449
  -OEChem-04252406353D

 65 68  0     0  0  0  0  0  0999 V2000
   -6.4204    2.9267   -0.6182 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -0.4335    2.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    2.2603    0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -2.4254    0.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -1.2188   -0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -1.9780    0.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -0.1445   -0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -2.0383   -0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -2.7630   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -1.0239    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -2.5714   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.7752    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -2.6637    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -2.7879    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -3.0245    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526   -0.6825   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.7967    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -0.9394   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243    0.6941   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -1.5248   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    1.1319   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036   -0.5660   -2.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075    1.2284   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1472   -0.9907   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    2.2889   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3189    0.3860   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747   -1.0965   -2.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    2.7532    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    3.7673   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    2.2407    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    4.2689   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    2.7422    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409    3.7563    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -2.1462   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -3.8115   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -0.7509    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.3515   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -2.7502   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -3.3139    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -1.3188    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618    0.2924    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -1.8788   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -3.6113   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -3.6123    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -1.8791    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708   -3.9787    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   -3.0709    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603    1.3544   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7688   -2.5996   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    1.2256    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912    1.1525   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    0.5177   -2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -1.0004   -3.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0130   -1.6460   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418    3.2360   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    2.1915   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3248    0.7882   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099   -2.1876   -2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228   -0.8325   -3.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -0.6879   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    4.2144   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    1.4498    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    5.0631   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    2.3447    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    4.1476   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  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
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  2  0  0  0  0
 20 49  1  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 27  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 61  1  0  0  0  0
 30 32  2  0  0  0  0
 30 62  1  0  0  0  0
 31 33  2  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4449

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
4
6
30
45
22
39
21
29
18
10
37
38
11
36
27
16
35
15
28
24
26
43
25
13
17
7
12
5
32
34
33
8
41
14
9
44
2
19
3
23
31
40
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 0.27
11 0.37
12 0.37
13 0.27
15 0.3
16 0.1
17 0.69
18 0.45
19 -0.15
2 -0.57
20 -0.15
21 0.3
22 0.06
23 0.18
24 -0.15
25 0.28
26 -0.15
28 0.08
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 -0.15
4 -0.81
48 0.15
49 0.15
5 -0.84
54 0.15
57 0.15
6 -0.3
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.42
8 -0.51
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 cation
1 5 cation
5 6 7 8 17 18 rings
6 16 19 20 23 24 26 rings
6 28 29 30 31 32 33 rings
6 4 5 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
0000116100000001

> <PUBCHEM_MMFF94_ENERGY>
86.8353

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18334856143128758728
10677394 325 17896907485269117372
10816530 90 18189887622729747137
11828532 37 18337688510656801174
1200032 147 16226907678126318742
14117953 113 18342735187639698366
14537116 161 18412830179249463343
14931854 50 18338254699494702374
15001296 14 18336542819772403345
15183329 4 18410571795404296505
15210252 30 18187931728871837956
15274700 256 18337666431590558490
15274700 259 17316177166602219837
15351339 4 18409721838524723649
15781502 589 18269270158504603958
15968369 153 18059276696210831625
16067689 134 17981898441142733673
16067689 302 18053102015762822679
16067690 210 15141240967227785629
20764821 26 18263061323505251316
21057603 40 16916788431954654143
21279426 13 18412824668949444557
21860390 5 18126852818587804006
23559900 14 17917997225774061847
4066623 53 18340497656171445158
437795 70 18128556906670254854
508180 173 18338809982530774866
5109719 28 18338805610755662747
513532 50 18130503128345877650
5265222 85 17830742315203705245
53794403 172 18119248604253832085
550186 83 17750210630283764776
5776283 40 18046355394422491076

> <PUBCHEM_SHAPE_MULTIPOLES>
644.35
16.69
5.29
1.66
22.54
4.06
0.68
-0.6
6.69
-1.27
-0.47
-3.37
-0.69
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1348.006

> <PUBCHEM_SHAPE_VOLUME>
366.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$