67195608
  -OEChem-05042413283D

 67 70  0     1  0  0  0  0  0999 V2000
   -0.0747    1.9618   -1.5747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307   -1.0849    2.4112 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    1.8520   -2.4733 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9382    1.9300   -1.8457 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    2.9233   -0.6647 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    1.3957   -2.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6427   -2.4580    1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -2.0419   -1.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    0.3516   -0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -1.4030   -0.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -1.5228    0.3657 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -0.4798   -0.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3238    0.5425   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570    1.6953   -1.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2682    1.7524   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975   -1.2594    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769   -0.1132    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    0.7859    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029    0.3319    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -2.6138   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019   -0.9886    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -1.8081   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -2.0355   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -1.5782   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    1.2542    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -3.0107   -2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -3.9381    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -1.4993    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -0.4085   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -1.8066    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    2.0361    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    1.3468    2.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582    0.5329   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130   -0.8652    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054    0.3045    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    2.9107    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    2.2213    2.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    1.7836   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    3.0033    1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404   -1.1503   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1561    0.1043   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    0.8921    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089    2.6341   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    2.3393    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    2.1815   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -0.6869    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4490   -1.5436    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    2.1405   -2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    1.8123    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -2.9360    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -2.8517   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -2.1885   -2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7589   -3.3609   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -3.8246   -2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -4.5249   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -3.8705    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -4.5537   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.7074    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.3295    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -2.4458    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.2153   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678   -2.7025    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    0.7601    3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394    1.0320    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    3.5292   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    2.2960    3.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    3.6846    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 34  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 38  1  0  0  0  0
  6 14  1  0  0  0  0
  6 48  1  0  0  0  0
  7 16  1  0  0  0  0
  7 50  1  0  0  0  0
  8 23  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  2  0  0  0  0
 22 51  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 33  1  0  0  0  0
 29 61  1  0  0  0  0
 30 34  2  0  0  0  0
 30 62  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 32 63  1  0  0  0  0
 33 35  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 64  1  0  0  0  0
 36 39  1  0  0  0  0
 36 65  1  0  0  0  0
 37 39  2  0  0  0  0
 37 66  1  0  0  0  0
 39 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67195608

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.18
10 -0.62
11 -0.48
12 0.37
14 0.28
15 0.37
16 0.28
17 0.41
18 -0.15
2 -0.19
20 0.2
21 0.12
22 0.16
23 0.57
24 -0.14
28 0.3
29 -0.15
3 -0.34
30 -0.15
31 0.18
32 -0.15
33 -0.14
34 0.19
35 -0.15
36 -0.15
37 -0.15
38 1.16
39 -0.15
4 -0.34
48 0.4
49 0.15
5 -0.34
50 0.4
51 0.15
6 -0.68
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.68
8 -0.57
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
3 20 26 27 hydrophobe
3 9 10 17 cation
5 9 12 13 14 15 rings
6 10 17 18 19 21 22 rings
6 24 29 30 33 34 35 rings
6 25 31 32 36 37 39 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
040152D800000001

> <PUBCHEM_MMFF94_ENERGY>
154.3979

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18412549812891454683
10290309 65 18411987927331150991
11135926 11 17988931054725550174
11505856 67 17058401165910391888
11578080 2 14058093397035904325
12107698 1 17604153731133428681
12422481 6 18335413565506294886
12788726 201 17846214402168246888
13690498 29 18055911241078282831
13726171 33 18115026299616096033
13911987 19 18272928294167292751
13947920 24 18335977576079767789
14068700 675 18200877391625530440
14840074 17 18200327601013755666
14930077 153 18041851726212683964
14931854 50 18129930175472179349
15183329 4 18131351929636850038
15274700 242 18268999695612576579
15484559 13 15752916598783579137
18603816 31 15195292997456278796
19958102 18 18201445718893421814
20511986 3 18336817655082627914
21792964 463 17604166886692682084
21814621 53 17458625575609655546
23559900 14 18059286682167966584
2818148 4 17829902284483273247
5171179 24 17842824796677392840
5265222 85 18337955696076331740
6009941 240 17531243924925554523
7226269 152 18272369776034662282
7237137 82 18411702118974317236
77296 10 17895756193156235058

> <PUBCHEM_SHAPE_MULTIPOLES>
742.83
15.54
3.87
2.19
21.94
0.61
-0.07
-1.15
3.45
-3.36
0.06
-1.58
-0.94
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1604.167

> <PUBCHEM_SHAPE_VOLUME>
412.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$