1415
  -OEChem-04182408433D

 56 55  0     1  0  0  0  0  0999 V2000
    5.9506    0.6535   -0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172    0.3230   -1.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -1.7106   -0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473   -2.1532   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -2.4311    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -1.7210    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -3.3847    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.7576    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -2.6927    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -1.4325   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -2.0902   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891    0.0671   -0.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2928   -0.0264    2.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479    0.4659   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    1.9404   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    0.7480    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4797    0.0804   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    2.2763   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    3.5630    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    1.4750   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    3.2218    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    2.8334    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    2.1198    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732   -1.3676   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -3.0021   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -1.6808   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -1.1523    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -2.4713    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -4.1914    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -3.8663   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -1.3144    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -0.0219    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -2.6961    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128   -1.9177   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741   -1.5885    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -2.0896   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    0.2252   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    0.5728    3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    0.6451    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -0.7341    3.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    0.2665    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -0.1740   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851    2.1409   -1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526    2.5792   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    0.6355    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1824    0.6974   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6512    0.2427   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    1.6826   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    3.3993    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    4.6369    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    1.5940   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    3.8084    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    2.9505   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    2.0059    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244   -0.3631   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2343   -2.6540   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 55  1  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  3  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  3  0  0  0
 16 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  3  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  3  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1415

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
10 0.14
11 -0.29
12 0.42
15 0.14
16 -0.29
17 0.06
18 -0.29
19 0.28
2 -0.4
20 -0.15
21 -0.29
22 -0.29
23 -0.15
24 0.66
3 -0.65
33 0.15
36 0.15
4 -0.57
45 0.15
48 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.4
56 0.5
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 14 15 17 18 hydrophobe
5 5 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000058700000001

> <PUBCHEM_MMFF94_ENERGY>
8.8391

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
12838863 1 18262223457491632786
13383661 66 17632031753470985622
13402501 40 18335982059835038647
14681490 219 18410571778008051765
14931854 50 18334574616189817661
17909252 39 18271518711048167635
20429585 67 18410577275840205331
23352939 185 18272089392438619907
463206 1 18341047531743263495
59755656 215 18408320012206036447

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
14
4.51
1.46
4.32
0.85
-1.06
-5.4
8.37
0.97
-0.35
0.57
-0.16
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.123

> <PUBCHEM_SHAPE_VOLUME>
289.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$