146149808
  -OEChem-06142410143D

 42 44  0     0  0  0  0  0  0999 V2000
   -3.3729   -4.2384   -0.2446 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    1.2159   -2.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593    1.7665    0.8367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    1.0450    1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -0.2370   -0.9839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -0.3548   -0.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    1.4902    0.8327 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    0.5235    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    0.5972   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   -0.5860    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -0.4242   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746   -0.2839    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909    0.6841   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.5828   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    1.8030    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    0.1874    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    3.1973   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630   -1.3675    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -1.7101   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213   -0.7149    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    3.6554    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -2.5524    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495   -2.0281    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0921   -2.2513    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    1.6043   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    0.4434   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -1.5245    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253   -0.7648    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.4450   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.3465   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    0.6547    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897   -0.1379   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -0.7165   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152    3.3424   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207    3.8553   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -2.0362   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989   -0.3327    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962    3.0404    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    3.5798    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    4.6973    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761   -2.7174    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388   -3.0354    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 24  3  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149808

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
180
110
34
53
86
113
79
60
57
95
93
160
9
61
68
91
128
43
115
139
98
166
20
141
100
178
171
84
49
50
24
167
75
76
135
116
164
87
129
56
80
46
136
63
103
158
131
124
106
6
144
122
134
37
121
114
2
3
31
161
23
73
28
64
38
96
153
58
142
21
29
111
170
30
72
123
92
89
69
18
54
151
108
148
127
152
102
11
126
140
85
133
45
137
16
33
15
154
40
81
119
27
179
35
41
36
19
90
107
157
48
71
59
125
150
175
13
14
163
143
55
155
77
67
5
70
78
62
88
177
39
118
165
51
159
176
32
172
22
42
74
47
145
66
44
156
168
26
109
83
4
149
12
97
105
146
112
120
25
130
173
52
117
132
7
82
104
169
17
94
147
162
101
10
8
138
174
99

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.14
10 0.09
11 0.3
12 0.2
13 -0.24
14 0.71
15 0.05
16 0.14
17 0.18
18 -0.2
19 -0.18
2 -0.57
20 -0.11
22 0.14
23 -0.15
24 -0.18
3 -0.21
33 0.37
36 0.15
37 0.15
4 -0.21
41 0.15
42 0.18
5 -0.73
6 0.33
7 -0.57
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 21 hydrophobe
1 24 hydrophobe
1 5 donor
3 6 7 16 cation
5 6 7 13 15 16 rings
6 6 16 19 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B611B000000001

> <PUBCHEM_MMFF94_ENERGY>
33.1089

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18200605700373037998
11552529 35 18408878529895333994
12553582 1 17981071874849291567
12596602 18 18261110760493391608
12633257 1 18059869384290359859
12892183 10 18341322328425500344
13009979 54 18261402135048063620
13083527 12 17483397809318222887
13103583 49 18339927022130945904
13583140 156 18059565859104525500
13726171 33 17986982746076168544
13782708 43 17822003174206880522
13944108 23 9506745290390729191
14081887 123 18342186552748555215
14178342 30 18336839601774718951
14341114 176 18410576193324070440
14420673 8 18267585694227967942
14787075 74 17829046850776774424
14844126 61 18409169900714279907
14856354 85 18342181059781114438
14950920 106 18130788996662702002
15163728 17 8934463820844109787
15475509 35 17176332811910374019
15880784 105 17676212360026613332
16988056 13 9790214738418084627
17780758 139 18337386054985479328
1813 80 17677329562413574797
200 152 15647051581485294533
20681677 274 18340203098112511448
21033648 29 18054244136974983285
21421861 104 17333390381437252219
21650355 55 18412832408485468197
22182313 1 16915672384766344404
22393880 68 10665243557296878132
23419403 2 17760902419344574109
23503958 8 18335699429876161112
23522609 53 17607274003705371460
23559900 14 18337100267477066193
392239 28 18272098222527364107
4098825 35 8430327860809804144
4169191 19 14403743642420143138
4409770 3 18336259034324969685
484985 159 18262789671044744015
49207404 50 17560814276288912349
5104073 3 18059295465153962706
56638632 10 16400874241354476611
56638632 33 17914332639633795867
57527293 21 17916592084299317575
633830 44 11311239614793967349
7970288 3 17386011710134787314
90316 7 18339374040971198285

> <PUBCHEM_SHAPE_MULTIPOLES>
465
12.94
3.94
1.5
23.68
0.67
0.65
11.07
-5.87
-4.53
-0.91
0.12
-0.4
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.115

> <PUBCHEM_SHAPE_VOLUME>
265.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
