54729566
  -OEChem-05042413363D

 63 64  0     1  0  0  0  0  0999 V2000
   -0.4698    2.5074    1.9790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    4.3820    0.3926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520    1.9520   -0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998   -3.5122    0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7328    0.0828   -0.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445    1.2771   -2.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -1.5953    0.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    0.9420   -0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -1.5266    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    0.0512   -0.3796 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -1.2387   -0.6388 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    0.0563    0.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1072    0.4800    0.3673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -0.7623    0.1595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0743    0.2600    0.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5687    1.7243    0.4519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5728   -1.5978    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -0.1246   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655   -2.5109    1.1087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9816   -1.7284    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442   -0.5562   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    2.7292    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    2.0755    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    1.0785   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -0.8709   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -0.9254   -1.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6995   -1.9518   -2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -0.2657   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.8667    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2815   -1.1519    1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805   -0.3548    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8208    0.8165   -0.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9189    1.1254   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -1.4724   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    0.0456    1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -2.2070    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -0.9401    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364   -3.0428    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279   -1.3314    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618   -2.3980    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544    0.5290   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    2.6176   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083    3.0434    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    2.0469    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    1.3697    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -4.1014    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    0.0621   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    0.8386   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -2.9530   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -1.6999   -2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -2.0024   -3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -2.2183   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239   -1.8039   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.2346    2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -1.8532    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851   -1.5830    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543    1.0503    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    1.7035    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910    1.9701   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    1.3820   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2897    0.2626   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7678    1.2394    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0392    0.3728    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 46  1  0  0  0  0
  5 21  1  0  0  0  0
  5 48  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 28  2  0  0  0  0
  9 31  2  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 41  1  0  0  0  0
 11 26  1  0  0  0  0
 11 28  1  0  0  0  0
 11 52  1  0  0  0  0
 12 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 57  1  0  0  0  0
 13 32  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54729566

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
146
67
112
136
37
74
47
109
113
85
15
104
152
80
91
135
105
145
72
51
71
149
126
92
93
27
62
3
142
111
99
34
148
42
14
45
150
20
143
97
116
131
129
17
137
41
151
114
88
21
48
44
139
125
155
102
11
68
81
106
30
110
70
79
59
60
124
101
33
84
147
132
103
157
65
140
29
89
36
120
22
115
73
153
134
5
83
128
66
7
127
49
46
55
16
141
138
154
6
76
61
52
23
94
96
26
121
35
25
43
40
56
54
77
107
31
8
123
19
156
130
69
90
32
13
119
24
2
28
50
100
78
38
122
87
95
82
133
18
144
117
57
86
53
108
63
75
12
39
118
10
64
58
9
98

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.29
10 -0.73
11 -0.73
12 -0.73
13 -0.99
14 0.14
15 0.3
16 0.28
18 -0.12
19 0.28
2 -0.29
20 0.14
21 -0.06
22 0.58
24 0.71
25 0.57
26 0.36
28 0.57
29 0.36
3 -0.43
31 0.57
32 0.33
4 -0.68
41 0.37
46 0.4
48 0.45
5 -0.53
52 0.37
57 0.37
6 -0.57
62 0.36
63 0.36
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 11 donor
1 12 donor
1 13 cation
1 13 donor
1 4 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 14 17 18 19 20 21 rings
6 3 14 15 16 18 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
40

> <PUBCHEM_CONFORMER_ID>
03431B5E00000001

> <PUBCHEM_MMFF94_ENERGY>
75.9792

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.082

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18409168840395317171
100830 39 18410012122584384974
10369192 42 16702026378893374972
10591671 39 18343308072173877916
10670039 82 18130793326696968164
11007060 377 17458350753843157082
11101153 10 18412547639111151168
11315181 36 18333734628266818043
12107698 1 18337394937236485952
12166972 35 17894915160770544156
12596602 18 18186518800679876170
13560911 43 17894910750008254024
13631057 29 18334294305640386963
14040222 275 15769223872921706224
14118638 360 18059580149125480966
15419008 47 17989203763789957392
16114785 44 17914910742807188313
18608769 82 18343301505000538274
19611394 137 18339368585972362234
20511986 3 17241031124824162795
20721686 56 18200304545413344800
22956985 138 17542796755734371315
23559900 14 18261666060793365593
3633792 109 17240478126288938678
57527295 17 18196912433032291647
57527452 28 16199859653697108581
70634741 139 18040999561270780002

> <PUBCHEM_SHAPE_MULTIPOLES>
621.85
20.66
3.38
1.68
46.63
2.41
-0.31
-3.08
-2.14
-4.83
0.83
-0.48
0.03
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1262.755

> <PUBCHEM_SHAPE_VOLUME>
359.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$