45272452
  -OEChem-04192420063D

 51 52  0     1  0  0  0  0  0999 V2000
    0.5485    1.9235    0.6001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -1.2957   -0.1288 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -2.6446    1.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -0.5106    1.6765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135    1.9419   -0.6900 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -0.6945    0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -2.3929    0.8196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1517   -1.7770   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    0.6243    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    0.2084    2.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    1.5694    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -1.8911    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339   -0.9652   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -3.9215    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -2.0339   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -0.4103   -2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -1.4790   -2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -0.6672   -3.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796    2.9478   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    2.4433   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    0.4096    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    1.6692    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    0.2446    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    2.7638    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226    1.3390    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817    2.5987    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -2.1006    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -0.2753    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    1.0935    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -0.4224    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    1.0909    2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    2.4532    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584    1.0360   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    0.0319    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -4.3547    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -4.2759    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -4.3277    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004   -2.6570   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    0.2201   -2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -1.5389    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -1.6769   -3.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -0.2355   -4.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824    3.2322   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    2.5617    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    3.8573    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882    2.6999   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485    3.3310   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    1.6721   -2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    3.7521    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    1.2278    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380    3.4508    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 16  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45272452

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
13
80
77
45
21
42
86
90
29
44
28
17
22
63
91
37
76
54
50
57
9
68
82
10
88
96
36
18
87
62
95
3
24
51
33
89
32
25
74
97
16
19
46
40
58
93
56
14
47
65
31
59
79
15
66
39
73
12
20
83
11
67
30
75
41
26
70
6
7
72
8
94
69
35
4
85
52
48
2
38
23
71
61
27
5
53
55
43
92
81
34
84
78
60
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.3
11 0.27
12 0.57
13 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.27
2 -0.18
20 0.27
21 0.1
22 0.18
23 0.18
24 -0.15
25 -0.15
26 -0.15
3 -0.57
34 0.37
38 0.15
39 0.15
4 -0.73
40 0.4
41 0.15
42 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
6 -0.6
7 0.2
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 14 hydrophobe
1 3 acceptor
1 4 donor
1 5 cation
1 6 cation
1 6 donor
6 21 22 23 24 25 26 rings
6 8 13 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02B2CD8400000001

> <PUBCHEM_MMFF94_ENERGY>
78.7915

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17026826348143623226
11045515 52 17123371547911917543
11578080 2 18113629993025827404
11582403 64 18341607075782376895
11725454 13 18413108329800238479
12156800 1 17055507323950184763
13103583 49 14418147192391769953
13134695 92 17690285906772057151
13583140 156 18340777047630048394
14251764 3 18335424504619387221
15848702 105 17845350276560692839
17492 54 17632566141965487241
20429585 67 9439108867145908406
21033648 29 18040723540913383833
21475661 188 18410294675012422040
22907989 373 15697159723972126700
23419403 2 17769977598618879047
238 59 18059014969467140601
2838139 119 18271237219097582269
445580 2 18263366906359948686
460360 51 18202008776152408428
9862522 239 17559128768071434200

> <PUBCHEM_SHAPE_MULTIPOLES>
517.99
9.1
4.06
2.47
2.4
0.6
1.42
-9.38
-1.18
-1.53
-0.65
-2.33
1.25
1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1055.998

> <PUBCHEM_SHAPE_VOLUME>
301.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$