46889668
  -OEChem-04192403233D

 69 72  0     1  0  0  0  0  0999 V2000
    0.8354    1.7493   -1.8181 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097   -1.6599    2.5607 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698    0.5034    2.7759 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601   -0.4299    1.5065 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    1.9161   -3.0928 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484    2.2249   -2.6904 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    3.1577   -1.4204 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523    0.9114   -1.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005   -2.2346   -1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522   -0.1901    0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -1.5597    0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488   -1.8141    0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   -0.1569   -0.9067 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3789    0.3939    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -0.9537   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    1.1872    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536    0.3556    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835   -2.5385   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943   -0.5331    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -1.3843   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -2.0983   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    0.4766    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -1.1565    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    0.1507    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -3.8004   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -2.9967   -2.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -2.0930    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -0.2569   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -1.4624    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    1.1904    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -1.3841    1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402    0.7923   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -0.4132    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142    0.7142   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.9685   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837    1.4020    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -0.4958    1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    1.9981   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    2.9583    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    2.3920    2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042    3.1701    1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062   -0.8000   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146    1.0481    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7855   -0.4338    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -1.1843   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -1.9001   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0830    2.0908    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741    1.5189    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -0.4713    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    0.9921    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.4967    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -4.5145   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -3.6654    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -4.3115   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -3.8884   -2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -3.2539   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -2.2387   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1670    1.3982   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -3.1327   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -0.1811   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496   -2.3297    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -2.2650    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -1.2266    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -0.5282    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    1.5325    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    0.8196    2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    3.5753   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    2.5592    3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    3.9410    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 38  1  0  0  0  0
  7 38  1  0  0  0  0
  8 13  1  0  0  0  0
  8 58  1  0  0  0  0
  9 21  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 22  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 22 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 30  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 59  1  0  0  0  0
 28 32  1  0  0  0  0
 28 60  1  0  0  0  0
 29 33  2  0  0  0  0
 29 61  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  2  0  0  0  0
 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 65  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 66  1  0  0  0  0
 39 41  1  0  0  0  0
 39 67  1  0  0  0  0
 40 41  2  0  0  0  0
 40 68  1  0  0  0  0
 41 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46889668

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.18
10 -0.84
11 -0.48
12 -0.62
13 0.28
15 0.37
17 0.37
18 0.2
19 0.41
2 -0.34
20 -0.14
21 0.57
22 -0.15
23 0.12
27 0.16
28 -0.15
29 -0.15
3 -0.34
31 0.3
32 -0.14
33 -0.14
34 -0.15
35 0.18
36 -0.15
37 1.16
38 1.16
39 -0.15
4 -0.34
40 -0.15
41 -0.15
5 -0.34
51 0.15
58 0.4
59 0.15
6 -0.34
60 0.15
61 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.34
8 -0.68
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 8 acceptor
1 8 donor
1 9 acceptor
3 10 12 19 cation
3 18 25 26 hydrophobe
6 10 13 14 15 16 17 rings
6 12 19 22 23 24 27 rings
6 20 28 29 32 33 34 rings
6 30 35 36 39 40 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02CB7AC400000001

> <PUBCHEM_MMFF94_ENERGY>
150.2386

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18411981348031219995
10290309 65 18337390431115107654
11135926 11 18131630059203711670
12107698 1 17313108574817555997
12156800 1 16117743525071816765
12788726 201 17773585040941263680
13726171 33 18115867387018951041
13782708 43 13479398441594992536
13911987 19 18271796874963815303
13947920 24 18263632988121740372
14114207 22 14404361468342393517
14394314 77 17917441882418765017
14840074 17 18273220785244721618
14856354 85 18059864999197296429
14931854 50 18057018256230007965
15183329 4 17917991651249299158
15274700 242 18268427932497144042
15276724 80 18131355168337486258
15849732 13 18131079250653078059
16110190 28 18271528709705470408
18603816 31 15482667949509291014
19958102 18 18200875064016727782
21033648 29 18267001930619826641
21792961 116 18335699399906653930
21814621 53 17531799148475442890
23559900 14 17845642764181664808
23569914 152 17196007039270042350
2818148 4 17900549179127206727
469060 322 17532107028409967905
5265222 85 18335701684865990668
57527306 92 17203615861571198137
7226269 152 18343014493668090586

> <PUBCHEM_SHAPE_MULTIPOLES>
775.31
17.1
3.6
2.52
30.25
0.42
0.65
-1.19
-1.58
-3.06
0.56
-3.84
-1.19
1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1672.846

> <PUBCHEM_SHAPE_VOLUME>
431.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$