71462969
  -OEChem-04252408433D

 67 69  0     1  0  0  0  0  0999 V2000
    4.3633    1.8125   -1.7771 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -2.1686   -1.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    1.9773    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618   -1.7781   -0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -1.0527    0.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    1.7593   -0.5546 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -0.0758    0.6086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -0.3583    0.8632 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869   -1.9402   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -0.3618    0.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2745   -1.1123   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -0.1564    0.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9802    0.8665   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -1.2775   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -1.5174    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    1.0603   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    0.0237    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -3.4053    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -1.8483   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    0.7632    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407   -0.8665    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759    0.4343    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1026   -0.8549    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9789   -0.1176   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248    1.3021   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4190    0.0415    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0929    1.4036    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169    1.7770   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112    0.5165    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6950    1.6789    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9352    2.0908   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9602    1.3842   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280   -0.0608    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109   -1.5922   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -1.9256    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691    0.1801    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    0.5624   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.4344   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902   -1.7525    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -2.0602    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    0.7685   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768    1.7648   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -0.4216    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    0.7855    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    2.0876    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -4.0368    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -3.4852    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889   -3.8377   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -0.8098   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -2.3738   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -2.2987   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    0.4120    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5010   -0.7773    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0805   -1.9203    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9805   -0.5660   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5757   -0.2887   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -0.6289    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911    1.8492    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.4536   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5233    0.2118    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6560    1.1687    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0258    1.3599    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8657    2.7524    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9609    1.7069   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5051    1.9208   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9769    3.1723   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9662    1.7541   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 45  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 52  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 57  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 58  1  0  0  0  0
 28 32  1  0  0  0  0
 28 59  1  0  0  0  0
 29 32  2  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71462969

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
93
29
65
68
159
83
87
9
37
71
172
81
17
165
14
166
174
173
27
94
69
125
152
6
156
34
89
171
157
105
123
43
169
70
101
120
139
51
59
168
137
63
175
155
163
54
42
119
44
112
48
98
146
56
127
66
16
111
104
147
148
62
75
15
151
160
130
161
95
5
72
100
20
88
41
91
84
107
58
144
115
153
8
24
122
23
19
167
85
50
55
39
92
106
158
79
49
57
143
134
60
110
74
64
18
129
150
7
138
164
77
36
10
61
97
47
108
103
45
33
114
118
32
80
128
73
135
67
90
11
35
102
30
154
53
96
31
124
141
13
28
78
133
25
149
40
126
136
21
131
76
38
82
2
170
176
162
46
109
12
177
145
99
142
140
4
116
132
3
113
121
26
52
86
117
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.06
12 0.06
13 0.27
14 0.57
15 0.3
16 0.27
17 0.36
2 -0.57
20 0.57
21 0.57
22 0.12
23 0.3
25 0.18
26 -0.15
28 -0.15
29 -0.15
3 -0.57
32 -0.15
4 -0.57
45 0.36
5 -0.66
52 0.37
57 0.15
59 0.15
6 -0.9
60 0.15
67 0.15
7 -0.48
8 -0.73
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
1 8 donor
3 27 30 31 hydrophobe
3 9 18 19 hydrophobe
6 22 25 26 28 29 32 rings
6 5 7 9 15 17 20 rings
6 6 10 11 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0442703900000001

> <PUBCHEM_MMFF94_ENERGY>
97.6318

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.82

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335138683552088803
10165383 225 18412826910879596666
106641 1 11963387480059162022
10670039 82 13398640424831629035
10835480 77 18412261710796056387
11796584 16 11527948984906245796
11828532 37 11959434739466907037
125118 31 18335985286004564621
12592606 108 9799694796222888268
12838862 33 17917698111418933920
13383665 225 18262819370844368996
14118638 360 17703796868941469585
14294032 229 18271517676003260519
15439362 3 17911232038567445088
15461852 350 17632291303588630951
15840311 113 17894634786423845316
1818759 1 11097852969338507321
18608769 82 18408038524729506517
19315958 150 18409170974788646795
23576562 1 16271343328224650737
24771293 8 18411702072199175381
335507 130 18339645650735045319
350125 39 18338795719234313920
4073 2 18334018306921396547
4093350 32 17775008947054044151
4169191 19 18343303635784118233
4325135 7 18260266369300226228
45377200 153 14188996935371667165
4625314 4 18335140912044431970
49967989 163 16271060753920422973
5028188 123 17988363788282075580
504579 68 16558745720485652053
59682541 35 18187648054539315851

> <PUBCHEM_SHAPE_MULTIPOLES>
622.88
26.82
2.57
1.3
37.21
0.94
-0.12
-16.74
3.89
-0.73
-0.61
-0.57
-0.23
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1283.099

> <PUBCHEM_SHAPE_VOLUME>
356

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$