44528704
  -OEChem-04262419003D

 73 76  0     1  0  0  0  0  0999 V2000
   -2.3473   -3.0239   -3.6840 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -5.8190   -2.1576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -0.9807    2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    3.7704    1.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -0.5884    0.9489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    1.4934    1.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -0.6669    0.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8965   -0.1194    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -0.7186    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -1.1380    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -1.2396    1.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -0.7282   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -0.6356    1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -0.1050   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    0.3573    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -1.9666    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301    1.1080    2.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    0.1379    3.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998   -0.0935    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    2.8393    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -1.9411   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -3.1712    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5844   -0.6341   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    1.0219    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    3.1442   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    4.6463   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -3.1201   -1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.3502    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8422   -0.0594   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3303    1.5967    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -4.3246   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    5.0149   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2151    1.0560   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    4.4545   -2.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    4.7831   -4.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    0.8067    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    0.1612   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186   -1.7877   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -2.0997    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -1.3457    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -2.3207    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -1.1016    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -0.2217   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -1.7849   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -1.1573    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    0.3997    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.9809   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -0.2555   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    0.6828   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -0.1087    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    1.9807    3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119    0.6270    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.6237    3.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -0.2458    4.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -1.0063   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -3.2368    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697    2.6878   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    2.6923   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051   -1.5014   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    1.4974    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    5.1206    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    5.0805   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -5.2804    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5307   -0.4797   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6189    2.4694    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    4.6272   -2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    6.1064   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1937    1.5046   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    3.3650   -2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    4.8585   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069    5.8658   -4.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    4.3756   -4.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    4.3548   -4.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 31  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 21 55  1  0  0  0  0
 22 28  2  0  0  0  0
 22 56  1  0  0  0  0
 23 29  1  0  0  0  0
 23 59  1  0  0  0  0
 24 30  2  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 32  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 28 63  1  0  0  0  0
 29 33  2  0  0  0  0
 29 64  1  0  0  0  0
 30 33  1  0  0  0  0
 30 65  1  0  0  0  0
 32 34  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44528704

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
52
85
104
180
176
98
114
119
198
194
183
182
126
4
179
160
96
138
195
110
68
148
188
13
142
121
151
107
118
169
56
193
117
36
76
58
178
71
88
16
132
116
190
177
65
18
186
127
44
170
6
175
189
157
50
38
79
187
67
87
73
155
62
164
122
78
191
81
59
128
102
161
125
80
90
49
109
115
83
159
91
75
19
51
70
173
136
74
55
26
24
129
60
201
93
7
108
135
146
131
95
124
167
27
20
172
154
143
165
15
162
100
32
134
77
133
43
17
31
199
21
112
111
185
61
22
130
34
196
101
40
123
153
53
197
84
120
156
184
48
12
163
92
166
150
89
144
174
113
45
192
103
171
35
168
25
141
94
72
139
149
69
29
28
1
158
2
66
99
140
39
30
106
200
42
46
5
3
181
10
57
41
97
147
54
63
9
137
64
47
23
82
86
33
37
105
14
11
152
145

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 0.27
11 0.27
12 0.27
15 0.3
16 -0.14
17 0.3
18 0.28
19 -0.14
2 -0.18
20 0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.06
27 0.18
28 -0.15
29 -0.15
3 -0.56
30 -0.15
31 0.18
33 -0.15
4 -0.57
5 -0.81
55 0.15
56 0.15
59 0.15
6 -0.66
60 0.15
63 0.15
64 0.15
65 0.15
68 0.15
7 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 35 hydrophobe
1 4 acceptor
1 5 cation
4 25 26 32 34 hydrophobe
6 16 21 22 27 28 31 rings
6 19 23 24 29 30 33 rings
6 3 6 7 15 17 18 rings
6 5 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
02A7744000000008

> <PUBCHEM_MMFF94_ENERGY>
81.4502

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18057056722458225377
10816530 145 16009042703908363848
11101153 10 18053103119067764088
11434127 23 17346610646670803296
11828422 8 17472141674391745927
11991303 11 18201432541543718223
13165054 60 17685750807922726802
13690498 29 17916866953727779098
13911987 19 18057320587836991801
14114206 34 18196914764192958091
14202776 33 18199475527258462092
14400156 147 11739559987433643856
14856354 85 17532681038083284874
15876981 60 18339930436461407580
16114785 44 18187922837804063125
16992828 155 18114460055021748276
20505436 4 18337399248672210018
21716022 299 17548411970243865591
23523766 6 17622156189244315159
23569914 2 17768484480064335696
25019877 29 18059031501412960647
3418910 222 17828778566536218812
376196 1 17538557708833333617
44249763 50 18411692180652395360
44802255 64 18339651044375231543
484985 159 14261351396810687111
5219985 13 18045776784849211061
6608658 132 18187356627807011709

> <PUBCHEM_SHAPE_MULTIPOLES>
702.32
15.68
7.73
3.45
51.99
3.43
-1.6
3.23
-0.55
-17.63
-8.65
-4.83
1.63
-1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1451.61

> <PUBCHEM_SHAPE_VOLUME>
401.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$