16010245
  -OEChem-04192417313D

 61 63  0     0  0  0  0  0  0999 V2000
    3.1026    3.9436    1.8174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -3.3438    1.3739 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334    0.4844   -0.8363 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567   -4.6760    0.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -3.1902    2.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -3.5650   -1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966    1.3628   -1.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    2.9396    0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -1.6487   -0.9838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -0.3343    0.9754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    2.0344   -1.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -0.9199   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -1.5207   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    0.1849    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -2.0022   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.2415   -2.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -1.0867    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -2.5154   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -2.6318    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -1.6477    1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -3.0762   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -2.3201    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -2.5927   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -1.2405    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160   -0.5748   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391    2.4901   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652    1.6245   -1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    3.7380    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    3.2821    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    2.1417   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182    2.2863   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    3.3956    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    2.5975   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    4.5899    2.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    2.0329   -3.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891   -0.2206    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    1.0260    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129    0.5905   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -2.5129    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -1.5568   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -2.7654   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    0.5575   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    0.1993   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -0.9544   -2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -0.3166    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -2.8708   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -1.2911    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -3.8445   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -1.0013    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -1.7508   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    1.0856   -2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    2.4030   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    3.5820    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    1.4546   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    2.3520   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    5.5729    2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    4.7610    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    4.1080    3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    2.6286   -3.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    2.6733   -3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    1.2771   -3.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  6 23  2  0  0  0  0
  7 30  1  0  0  0  0
  7 35  1  0  0  0  0
  8 31  2  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  1  0  0  0  0
 11 31  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 49  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 29 53  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  2  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16010245

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 -0.62
11 -0.55
12 0.14
13 -0.14
17 -0.15
18 -0.15
19 -0.01
2 1.33
20 -0.15
21 -0.15
23 0.62
24 0.02
25 0.65
26 0.12
27 0.29
28 -0.14
29 -0.15
3 -0.37
30 0.08
31 0.57
32 0.18
33 -0.15
34 0.14
35 0.28
4 -0.65
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.65
50 0.37
53 0.15
54 0.37
55 0.15
6 -0.57
7 -0.36
8 -0.57
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 11 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
4 12 14 15 16 hydrophobe
6 13 17 18 19 20 21 rings
6 26 28 29 30 32 33 rings
6 9 10 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00F44C0500000001

> <PUBCHEM_MMFF94_ENERGY>
102.0543

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.846

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 18055907947286174830
12156800 1 18118374389831118048
12522641 24 18341601592043303501
12788726 201 18195524787967752169
13122387 1 17974845073669495159
13615921 28 18272362041020602269
14114207 22 16384443564537670379
144659 178 18190460660907745572
14725015 67 18116423924744136867
14931854 50 18263077713290214623
14932702 115 18117866454050929356
150020 26 17757855676438841522
15297060 5 17841154346419640587
161222 10 17905076680115717828
161222 619 17986092214829817320
20567600 299 18126569165761973898
20764821 26 18266158557523932056
20775438 99 17621573426659667583
238918 7 17764575908867226944
25265897 201 17558018226904813511
35225 105 17830717773543551222
392239 28 18269837528316580152
45266715 3 18123438796471590717
463206 1 18411422847120520509
469060 322 16590878882781600633
50150288 127 17054148065306317288
508706 21 17972030602817001418
5171179 24 18199743820827605484
5895379 119 17115212673560447219

> <PUBCHEM_SHAPE_MULTIPOLES>
685.56
8.27
6.9
2.34
1.64
2.06
-0.19
-1.71
-3.57
0.03
3.84
0.47
1.07
1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1430.137

> <PUBCHEM_SHAPE_VOLUME>
392.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$