138506247
  -OEChem-06202408573D

 47 49  0     0  0  0  0  0  0999 V2000
    3.8101   -2.3348   -1.5927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -4.7671    0.3903 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -1.4429   -3.1409 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -1.8251   -1.9291 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -0.2975   -3.4678 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    0.7327   -0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    3.8960   -0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    1.5506   -0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    0.4332   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082    1.3364   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    0.1894   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    0.3960   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -0.7454    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    2.0703    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.9231   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.8637    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    2.8234    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -0.8231   -2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -2.0551   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -0.4996    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -3.1191    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -1.5637    2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -2.8734    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    0.3208    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    2.8318    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.7006    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    0.9271    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971   -1.1157    2.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138    0.5121    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    3.8656    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126   -0.5092    2.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037    0.7364   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    0.2064   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -0.1699   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    2.7896    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    2.4468    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.5018    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -1.3724    3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -3.6902    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740    1.9920    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   -1.2019    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940    1.7234   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088   -1.9134    2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8602    0.9843    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693   -0.8329    3.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    4.7203    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    3.8674    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 17 25  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 30  2  0  0  0  0
 25 40  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 31  2  0  0  0  0
 28 43  1  0  0  0  0
 29 31  1  0  0  0  0
 29 44  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138506247

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.18
10 0.12
11 -0.14
12 -0.15
13 -0.14
14 -0.15
15 0.08
16 -0.15
17 0.62
18 1.16
19 0.18
2 -0.18
20 -0.15
21 0.18
22 -0.15
23 -0.15
24 0.08
25 -0.14
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.3
31 -0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.34
6 -0.17
7 -0.57
8 -0.48
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 30 hydrophobe
1 6 acceptor
1 7 acceptor
6 10 11 12 14 15 16 rings
6 13 19 20 21 22 23 rings
6 24 26 27 28 29 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
0841700700000001

> <PUBCHEM_MMFF94_ENERGY>
109.1225

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17823704268512854084
11578080 2 17241034393257462844
117089 54 17760379794470836187
12047536 79 18269858445176785393
12128747 34 18041841684895331565
12422481 6 17486216604696550055
12553582 1 18195789788035841734
12596602 18 18058745718214937017
12633257 1 16557034798171834050
12892183 10 18335711563444063841
13383668 40 17242144899874805224
13533116 47 18334303037566986025
13583140 156 18334289877508031869
14347329 18 15841010939026262521
14910302 57 16733251362413183941
15684970 41 18190721082556021866
19319366 153 18270964677473642376
20775530 9 17241890891478138699
21033648 29 16842178771995328937
21421861 104 18413100654757412992
21796203 349 18268719320559294186
23559900 14 17895202064944482925
244849 19 17823119182128703421
25222932 49 18122925358864253459
3117164 225 18122073009556209777
437795 51 18336282218673965052
563151 40 18053679245817254340
59444896 2 13317932929071761884
86090 222 17531546346384065243

> <PUBCHEM_SHAPE_MULTIPOLES>
603.16
10.55
4.64
2.71
12.87
0.08
-1.55
0.27
5.98
-9.6
1.59
1.84
1.59
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1291.336

> <PUBCHEM_SHAPE_VOLUME>
335.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
