2804574
  -OEChem-09192616093D

 38 40  0     0  0  0  0  0  0999 V2000
   -6.8676    1.2607    0.4960 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -2.3185    0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    0.2080   -0.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -1.8153   -0.7603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -0.6555   -0.7973 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.0213    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806   -2.1837    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.3470    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    1.0970   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -2.7710   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976   -1.0745   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513    1.0215    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    2.4933   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    2.4180    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    3.1407    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -1.6535   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.1962   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    0.8110   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -0.7633    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821    1.2635   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021   -0.3107    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838    0.7028    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -2.9764    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -1.9036    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -3.6466    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -3.0925   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -1.9082   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    0.4658   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    0.4771    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    3.0568   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872   -1.2238   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    2.9435    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    4.2248    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -0.1989   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    1.2545   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378   -1.5490    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229    2.0538   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383   -0.7562    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2804574

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
60
18
46
25
63
67
42
31
43
41
6
69
76
56
45
77
35
66
55
47
61
44
16
71
12
73
75
32
3
10
7
65
33
4
15
34
70
74
72
9
38
64
39
26
54
58
19
59
80
68
21
8
53
82
36
81
22
40
52
30
13
79
23
29
37
57
5
28
11
27
78
50
83
2
20
49
48
17
14
51
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.3
11 -0.3
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.69
17 0.12
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.18
27 0.15
28 0.27
29 0.15
3 0.03
30 0.15
31 0.37
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.73
5 -0.55
6 -0.18
7 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 donor
5 3 6 8 9 11 rings
6 17 18 19 20 21 22 rings
6 8 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002ACB5E00000001

> <PUBCHEM_MMFF94_ENERGY>
42.7289

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.739

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17968103018998153894
10411042 1 17835241143254349838
11045977 3 18187653483531419731
11595378 159 15864341420516165029
12633257 1 18261377958328897386
12769317 202 18410284783618473155
12788726 201 17703804608030315489
12925494 130 18192143799215905405
13402501 40 18333731295335558949
13878862 14 18190437412676176453
14251764 75 18266184017985411676
14429380 56 18338504280387430637
14464042 87 17775289305249515673
15081414 286 18343305830084839710
151778 21 18336546126538447044
15238133 3 18260822688394036810
1601671 61 18411416203059347094
16760501 71 18410862066637163273
1768 85 18339366382933662089
20465049 17 18411710885002704846
21033648 29 17749655338514995029
21033650 10 14692032261594499155
22122407 14 18201170862667484713
221357 26 18340205193787409732
22289505 5 18339356349541522094
23227448 37 18340484564531131175
23558518 356 17903068173051473614
474 4 18343021077774145899
5104073 3 18260824942518755139
58260988 647 14925060446263215010
633830 44 18341606053311083247
6442390 28 17386008402941092346
7808743 9 17899702542331154348
8272917 22 18342177743401573910
9777508 108 18189057671085483819

> <PUBCHEM_SHAPE_MULTIPOLES>
433.81
13.18
3.14
1
16.61
0.4
0.04
5.72
-0.2
-3.49
-0.26
0.51
0.04
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.01

> <PUBCHEM_SHAPE_VOLUME>
240.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$