6224317
  -OEChem-04182407133D

 32 33  0     0  0  0  0  0  0999 V2000
   -6.5153    0.9366    0.3455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4771    0.6556    0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    1.7496    0.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -0.1323   -0.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    0.4599   -0.8849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -1.2409    0.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364    1.9441   -0.9746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660   -1.0326    0.9471 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -0.1565   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093    0.6260    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447   -0.0456    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    0.3993   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -1.4776   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   -0.0417   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972   -1.2742   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110   -2.0020   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    0.7040   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    0.1556    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787   -1.6680    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1590    1.4407    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034    1.3901    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.0657   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.7677   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -1.0399   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -2.9918   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    1.1154   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    2.3728   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    2.4629   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367   -2.6247    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538    1.9908    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907    2.1720   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251    0.8129   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  2  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6224317

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
93
23
100
91
27
81
60
22
69
78
25
108
75
76
52
102
95
82
59
14
19
63
85
45
104
17
110
64
33
103
70
4
113
9
86
79
89
94
34
36
65
66
49
98
7
53
72
15
68
35
38
37
71
84
56
47
46
30
97
5
28
40
42
80
20
1
61
31
77
24
99
54
90
44
87
12
6
111
3
55
32
107
106
26
74
21
67
96
8
88
50
10
83
62
18
16
105
58
51
57
41
73
112
11
92
39
13
43
109
101
48
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.54
11 0.09
12 -0.05
13 -0.15
14 0.41
15 -0.15
16 -0.15
17 0.1
18 0.49
19 0.47
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
24 0.4
25 0.15
26 0.4
27 0.4
28 0.4
29 0.15
3 -0.57
4 -0.5
5 -0.5
6 -0.62
7 -0.9
8 -0.62
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 7 cation
1 7 donor
1 8 acceptor
3 6 8 19 cation
6 6 8 14 17 18 19 rings
6 9 10 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
005EF9BD00000002

> <PUBCHEM_MMFF94_ENERGY>
68.9647

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.385

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17917993893105773832
11089746 13 16271922731538010120
11370993 144 18270687459120186301
12166972 35 10952047870450954994
12236239 1 16415758622032554487
12390115 104 10447666677740110579
12507560 40 18411982433929842053
12596602 18 17131833187667699987
13533116 47 17846499175558865471
13675066 3 18410293605576141023
14251764 18 18272653455020425753
14341114 176 18411986844887732392
14386348 63 18334579027110933894
15475509 35 17314212394994051602
17844677 252 18260272914778066740
1813 80 16660368064664379118
20645477 56 18410008845350271389
20645477 70 17916866816140879646
21033648 29 18200859717418330825
21065198 57 18410576184496577063
21065199 12 18410294696439876695
22122407 14 17274833471385313897
23402539 116 14129051500298588543
23559900 14 18408321112039358929
239999 70 18409735032885906438
26918003 58 18412826880445638619
300161 21 17275379910867114015
314173 85 17675925400276017037
351380 3 15574434327887033561
3545911 37 18342739619644813052
4073 2 18261117395368752387
4214541 1 18334014960893179653
4325135 7 17458068192329365236
4340502 62 17821440275761002530
5104073 3 18336827468291563402
542803 24 18260266360594299108
5924683 9 18271241742210101279
602551 16 17603870022151453058
67856867 119 17605002587647241908

> <PUBCHEM_SHAPE_MULTIPOLES>
376.82
16.09
1.8
0.96
4.44
0.22
0.01
-3.56
3.26
-0.74
-0.02
0.15
0.02
1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.91

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$