2840828
  -OEChem-04252421273D

 42 43  0     0  0  0  0  0  0999 V2000
    2.1439    1.3525    2.5598 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    0.6196   -0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -3.3108   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -3.4321    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -1.3160   -0.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -3.3195    0.2510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -0.0382   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    0.6912   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159   -0.6113   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    1.2005    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2187    1.9123   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -0.5754   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -2.6876   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387   -1.3500    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1796    2.3577    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -2.7835    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -0.7271    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    0.6865    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    1.6864    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    0.9892   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    3.0126    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    2.3155   -1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    3.3272   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    0.6524    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -0.8478    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    1.5333   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    0.0104   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    0.1964   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -1.3005   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    1.8864    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    0.3542    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126    2.7880   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7528    1.2438   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5381    1.5002    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917    3.0557    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471    2.8605    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -4.3015    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -1.2598    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.2127   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    3.8133    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630    2.5606   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    4.3598   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  3  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2840828

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
12 0.62
13 0.69
14 0.03
16 0.62
17 -0.18
18 0.03
19 0.18
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.57
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.42
6 -0.49
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
4 7 8 10 11 hydrophobe
6 18 19 20 21 22 23 rings
6 5 6 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
002B58FC00000001

> <PUBCHEM_MMFF94_ENERGY>
48.7679

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18261403234432915796
10411042 1 17688873029661293047
10937287 8 18337672039298133613
11720765 8 17774735151922067844
1200032 147 17895488015467617724
12173636 292 18048873288844783766
12390115 104 18193289695624399133
12788726 201 17688018030536963531
13140716 1 18262225720728303434
13878862 14 18119226408453944013
13955234 65 18188772738891493683
13965767 371 18042104596612068772
14178342 30 18193256710360117522
14251740 57 12829488112932191505
14251764 75 18337398252588027405
14790565 3 18191876836442226685
14848178 96 18412258450283142373
14849402 71 18337113341478373379
14955137 171 18122626054698075114
151778 21 18408601444338510557
15238133 3 18272082816648705688
15342168 16 18408886235451837325
15342816 4 9151179787007686009
15475509 35 16154551948258526699
15475509 8 17842568348897356342
17868525 174 17831008036292510825
18785283 64 18262515875707188663
20465049 17 18339095799677139262
20510252 161 17906451387267124098
20567600 9 18341622464529223253
21285901 2 12391213973676060523
2303208 19 13182723872261983165
23845131 108 18333450963226662419
283562 15 17903348561185414479
3178227 256 18189904118986877250
34797466 226 15051432943876860481
44555599 121 17984140350221671481
474 4 18410289207803981685
5048184 11 18337107989865012445
5104073 3 18187640340783534955
5252454 2 18409443717521695541
57527573 199 17630016451900121872
57527585 21 17335331018748491468
633830 44 18342453785218314405
7808743 9 18192993944282417620
7970288 3 9439137437311572877
9849439 229 18269261521256696065
9999458 23 18261396611461502318

> <PUBCHEM_SHAPE_MULTIPOLES>
447.63
11.32
4.59
1.42
26.32
2.47
0.56
-14.05
0.91
-1.91
0.49
-1.17
-0.78
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
926.352

> <PUBCHEM_SHAPE_VOLUME>
254.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$