146152913
  -OEChem-06142410163D

 41 44  0     1  0  0  0  0  0999 V2000
    3.1457    4.2159   -0.7802 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.2104    1.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -2.0618   -0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -1.7776   -1.3096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -1.6323   -0.2659 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -2.1248   -0.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1442   -1.5372    0.8836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2015   -2.4836    0.1811 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6592   -1.0047   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -0.0590    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956    0.2478   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.9640    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    1.5544   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.9551    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    2.2853    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -1.4868   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    2.5780   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -1.3673    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -0.8744   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    0.5924   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802    1.3545    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251    2.8004    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    3.9825    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -2.8758   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -1.9128    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -3.4907    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -1.1157   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.9871   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -1.8445   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    0.7458    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.7660   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.5200   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -2.1974   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    3.0856    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967   -2.3464    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -0.6979    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    0.7843   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    0.9881   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893    0.9917    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722    1.1660    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    5.0311   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  3  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152913

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 -0.03
11 -0.14
12 -0.15
13 -0.15
14 0.57
15 -0.15
16 0.06
17 0.18
18 0.09
19 0.23
2 -0.57
20 0.09
21 0.2
22 -0.2
23 -0.18
24 0.1
25 0.1
26 0.1
29 0.37
3 -0.58
30 0.15
31 0.15
34 0.15
4 -0.21
41 0.18
5 -0.21
6 -0.19
7 -0.07
8 0.05
9 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 23 hydrophobe
1 3 donor
6 10 11 12 13 15 17 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61DD100000001

> <PUBCHEM_MMFF94_ENERGY>
47.8265

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.396

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18121503724156215314
10670039 82 18337397139927351196
10764073 3 17840550805711571914
11059048 146 18337689605725579821
11070050 100 16661786362177209161
11273773 38 17619352009602720401
12633257 1 18189890912057004101
12925494 130 18193838142391887161
13761468 95 16385409077682109084
14117953 113 17547851850595128173
14251764 38 18409447003250693977
14468879 13 17973163125637345986
14674994 50 13678475835972995180
14848178 96 18261107474257561791
15210252 30 18188506674690159236
15238133 3 18335140843936930418
15475509 84 16817980587105660059
16067690 210 15068894197368577013
16992727 255 18190484709246683764
17844677 252 18412547600503716803
17868525 174 18047465634661833466
17959699 21 18339643331025151827
20567600 299 18271522013846453872
20567600 9 18334866047359896620
21503847 285 18336548213844995418
21860390 5 18271527494499004790
21864079 5 18409729556301021979
23559900 14 17771903835923261903
238 59 17987811846456537898
245318 6 17389391720447376997
338550 245 18336830779754247689
341906 21 16877935092189771959
474 4 18261385714918683182
508180 173 18270135521626429514
5281201 14 18131071523859381551
543358 83 18339366266573542130
54672768 99 18337959003649548768
5895379 119 18342172228969436792
6086070 43 17753017576158402975
633830 44 18334857195269138967
6371009 1 18265593532969417872
7808743 9 17615127024439771036

> <PUBCHEM_SHAPE_MULTIPOLES>
454.39
11.7
4.87
1.27
13.99
4.98
-0.1
5.1
1.56
0.29
0.21
-0.84
-0.06
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
955.302

> <PUBCHEM_SHAPE_VOLUME>
257.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
