54499908
  -OEChem-04252423573D

 48 48  0     1  0  0  0  0  0999 V2000
    2.9999   -0.4271    2.6381 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    0.1228    0.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -3.5653   -1.2471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    1.4478    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -0.9134    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -0.1010    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    2.5479   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -1.0835    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -1.2280   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -1.5152    0.1687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4358    3.9459    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698    2.2612   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -1.4760   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0831   -2.1259    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -0.3113   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -2.6627   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    0.2368    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.2473   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    1.3434    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    1.3541   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380    1.9021   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    1.4937    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    1.6870    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -1.8938    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -0.6922    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.8054    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -0.3257    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    2.5615   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200   -0.1373    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -0.9719   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.1619   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -1.8587    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    4.1758    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    4.7101   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213    4.0232    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    1.3551   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    3.0816   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558    2.1442   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -0.7050   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227   -1.6257   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -2.4099   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168   -1.8452    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278   -2.2094    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -3.1138    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.1626   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946    1.7824    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    1.7890   -2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    2.7638   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 16  3  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54499908

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.34
15 -0.14
16 0.36
17 0.18
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
3 -0.56
4 0.27
45 0.15
46 0.15
47 0.15
48 0.15
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 acceptor
3 7 11 12 hydrophobe
3 8 13 14 hydrophobe
6 15 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
033F9A4400000001

> <PUBCHEM_MMFF94_ENERGY>
39.9759

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18263077872004024295
10498660 4 18267308822785707526
10670039 82 18261691354030261420
11759241 127 18410012169254058151
12173636 292 18053660283742688709
12553582 1 18340768268843573639
12633257 1 17824812344146850488
12788726 201 18261110798836711657
13224815 77 18413670197195028353
13583140 156 17702926051236934042
14178342 30 18117546328215063859
17349148 13 18041275547289965587
17492 89 18260260815839668811
18981168 100 18339642226775354108
192875 21 17967808392224921004
20715895 44 17678715883710321861
21524375 3 18337676429329865962
22749437 52 18263636269218382388
23419403 2 16617259268294479122
23557571 272 18337943503006809745
23558518 356 18189620453861714843
23559900 14 18268145344981562395
312423 11 18113339682652548586
350125 39 18341340993789282222
469060 322 17984959721757395527
532947 4 17763744695415142473
621550 34 18271807955699772827
6442390 28 17986958642481643942
6913067 236 18128234844152519163
7164475 11 18409449150792123997
7399639 24 18343018917004363946
7615 1 17749668493656742545
81228 2 18115320994527647185
9709674 26 18196085552057080805

> <PUBCHEM_SHAPE_MULTIPOLES>
424.08
9.22
3.82
1.68
3.86
1.36
-0.39
-0.75
-0.57
1.94
1.09
-1.16
-0.18
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.633

> <PUBCHEM_SHAPE_VOLUME>
253.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$