46882972
  -OEChem-05102418423D

 54 56  0     1  0  0  0  0  0999 V2000
    6.7453   -1.3071    0.1733 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    3.2716   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.9371   -2.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    2.3901    0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    1.2784    0.9836 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -3.0924   -0.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    0.7174   -0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9179    1.8401   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795    1.4051    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279   -0.1594   -1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    2.9119   -1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    3.4771   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -0.1938    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -1.2444   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.8808   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -0.3294    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    2.3814    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -2.1066   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -1.7033   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754   -1.1518    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403   -1.8387    1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    0.6608    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -4.0426   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.4434    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    1.1565   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -1.0517    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    0.5481   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -0.5560    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301    1.4167   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    2.3345   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    1.9984    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    0.6931    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -0.6160   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    0.4508   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    3.7219   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793    2.4849   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    4.1905   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    4.0184    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -1.9224    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -0.8450    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -0.7913   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    0.1757    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849   -2.2377   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763   -1.2585    3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    0.8439    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142   -2.4791    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587   -3.1783    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589   -3.5931   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -4.3581   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -4.9048   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -0.8409    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    1.9904   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -1.9121    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269    0.9405   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  5 45  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 16 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46882972

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
120
137
160
152
97
109
26
159
60
128
61
102
33
161
141
150
147
72
133
90
66
104
86
94
101
164
98
84
148
115
166
165
48
23
74
18
45
69
153
68
124
29
88
92
31
28
41
171
35
108
112
151
100
67
51
123
85
140
162
82
110
71
5
103
121
75
62
91
163
46
119
142
15
131
73
19
156
32
111
146
76
8
70
144
107
99
12
93
78
40
134
106
96
118
44
54
158
167
42
58
149
139
154
172
55
114
14
80
17
130
37
83
34
89
9
129
53
4
10
127
170
16
56
143
11
145
22
52
173
132
122
135
113
65
155
25
138
1
136
157
64
169
43
79
81
77
24
116
27
39
49
38
30
117
13
47
59
6
126
125
87
36
57
63
105
21
168
2
3
95
50
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
12 0.3
13 -0.14
14 0.06
15 -0.15
16 -0.15
17 0.69
18 0.57
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.12
23 0.3
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.18
3 -0.57
4 -0.66
41 0.15
42 0.15
43 0.15
44 0.15
45 0.37
46 0.15
47 0.37
5 -0.55
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.73
7 0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
6 13 15 16 19 20 21 rings
6 22 24 25 26 27 28 rings
6 4 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02CB609C00000007

> <PUBCHEM_MMFF94_ENERGY>
80.6299

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 16251367692649340295
11578080 2 18197231243553382181
11756154 5 18261388988353617978
12107698 1 18113898260883059586
12422481 6 18130236960210610347
12553582 1 18338783620116457168
12633257 1 18130793420426216679
13140716 1 18128536170357243491
13726171 33 18265921127912719124
14117953 113 18342452643479843047
14363568 33 18265617756886329952
14713325 29 18265331716116764497
14840074 17 18340772653767611255
14955137 171 18343306985040749888
15876981 60 17023470737809158004
16112460 7 17917712461316178696
19319366 153 17896883364721550200
20028762 73 17844525711428255183
20261772 1 18271520991860378866
20739085 24 18265909132042141609
22182313 1 18129382592494407524
329604 57 18040435499495933072
3737641 26 18129673984656579810
465052 167 18264215871039111155
5265222 85 18343020004875944718
5309563 4 18335418006417868315
6669772 16 17393907462137509004
7970288 3 18409447003251110106

> <PUBCHEM_SHAPE_MULTIPOLES>
551.41
11.71
4.03
1.7
7.98
0.61
0
-6.63
4.16
-0.3
-1.67
-0.99
-0.66
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1154.255

> <PUBCHEM_SHAPE_VOLUME>
310.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$