67554668
  -OEChem-04262400083D

 66 70  0     1  0  0  0  0  0999 V2000
    5.3476   -2.0604   -1.0386 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7459    0.5191    2.5266 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1850    0.0012    1.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607   -2.1059   -1.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    3.5011   -0.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    1.1853    0.3349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -3.7187   -0.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -2.6998    0.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179   -1.2280   -1.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    2.3612   -0.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7187    2.5084   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    3.7026   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    1.2839   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    3.5489    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    3.1220    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    3.6861   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341    2.4339    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647    4.0624    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    4.4304   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.0485    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -1.1891    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -1.3619    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -2.5658    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -3.3839    0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8477   -2.1775   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -3.1977   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -2.9915   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -3.5172   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -2.4559   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -1.5530    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -0.6493   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -1.2380    1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906    0.6501   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5656    0.0598    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476    0.9886    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    2.0307    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    1.5339   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    2.8162   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    4.4568    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172    4.0897   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    0.3260   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    1.5322   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    4.4944    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    3.3203    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    3.2671    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    2.0810    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    2.7265   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    4.2626   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158    2.3079    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    2.6883   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    4.9674    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    3.5884    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    4.1465   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    5.5139   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.6288    2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -3.2074    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.2346    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -4.4484    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -3.9327   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -4.4092    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -4.4733   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -3.2356   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557   -3.5695    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -1.9701    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    1.3786   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613    1.9948    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 34  1  0  0  0  0
  3 20  2  0  0  0  0
  4 27  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 60  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 63  1  0  0  0  0
  9 29  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  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 19  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  2  0  0  0  0
 26 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 64  1  0  0  0  0
 33 35  2  0  0  0  0
 33 65  1  0  0  0  0
 34 35  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67554668

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
82
89
133
81
42
120
59
153
160
78
130
40
156
49
63
152
47
52
88
86
41
107
183
7
46
113
173
148
128
37
20
180
116
187
121
137
69
104
151
62
58
147
129
61
45
181
176
26
143
51
54
68
14
171
182
163
191
161
9
140
190
131
23
24
29
98
31
154
138
167
175
79
185
70
114
103
126
87
48
100
72
25
177
57
11
90
53
91
132
33
2
149
16
117
39
50
112
28
55
64
56
179
155
145
165
125
111
169
144
76
150
6
178
13
73
124
66
119
159
170
174
99
35
96
38
139
60
189
102
92
136
22
106
172
108
32
123
162
158
85
74
134
146
115
135
15
141
21
36
71
101
12
109
18
110
4
122
67
157
44
127
3
19
17
186
27
166
34
77
5
10
94
105
184
97
8
188
83
95
164
65
93
168
30
142
118
192
80
84
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.14
11 0.27
13 0.3
15 0.27
16 0.27
17 0.3
2 -0.18
20 0.62
21 0.01
22 -0.29
23 0.14
24 0.2
25 0.14
26 -0.29
27 0.57
28 0.48
29 0.01
3 -0.57
30 -0.15
31 0.23
32 -0.15
33 -0.15
34 0.18
35 -0.15
4 -0.57
5 -0.81
55 0.15
59 0.15
6 -0.66
60 0.37
63 0.27
64 0.15
65 0.15
66 0.15
7 -0.73
8 0.03
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
1 8 donor
3 8 9 29 cation
5 5 15 16 18 19 rings
5 8 9 29 30 31 rings
6 21 22 23 24 25 26 rings
6 30 31 32 33 34 35 rings
6 6 10 12 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0406CD6C00000001

> <PUBCHEM_MMFF94_ENERGY>
55.4907

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.93

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 135 16602737094571610049
10049733 57 18120099390896062969
10439779 11 17402594738178781376
10794284 68 17685192995389346762
11059048 146 17036987373103658668
11513181 2 18060699515643645638
12422481 6 18267880397635301065
13561361 72 18337107839451291409
144659 178 16609965691591623601
14765038 42 18195251250402425236
14840074 17 18411146835394990593
15001296 14 18410290345616939665
150020 26 18119538871439937609
15264996 154 18044679691451839055
15297060 5 17846224405332059690
15320467 1 18267581316874883101
15721738 15 16099921373193103348
19311894 1 18051407667615834934
20764821 26 18192695955098022700
325973 47 18123460592681524525
3388396 114 16399420209840221252
3737641 26 18408885152545546052
373842 8 18337112264059143725
437795 96 18334848395197258109
463206 1 18264206000924761537
469060 322 16517106003380736077
9543594 6 18411420583620060172

> <PUBCHEM_SHAPE_MULTIPOLES>
687.38
12.55
6.89
1.76
8.73
3.89
-0.36
-1.19
-6.74
-1.56
2.32
1.02
-0.05
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1458.602

> <PUBCHEM_SHAPE_VOLUME>
386

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$