16759353
  -OEChem-05032423353D

 56 56  0     1  0  0  0  0  0999 V2000
   -0.5897   -3.6140   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -3.6417   -0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    3.6348   -2.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    4.1622   -1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -2.7580   -0.8999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2141   -2.2391   -0.3843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8014   -2.5184   -0.1452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9280   -2.0112   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   -0.6050   -1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -1.2968   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    0.3549   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864   -0.2848    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.1531   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -0.2368   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -0.2508    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -0.4661    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -0.8245    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844    1.1568    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982   -1.0124    1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.9353    2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    1.5974    1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.5962    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866    2.6162   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    3.5527   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -2.8963   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -1.6285    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -2.5029    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -2.3126   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624   -2.6817   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -0.3693   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -1.2471   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -4.4288   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    1.3347   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696    0.5339   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -0.5853    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    1.0929    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    0.5521   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -1.1493   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -0.7813    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -0.7473    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -1.2711    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916    0.4406    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909   -0.0322   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703   -1.7462   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    1.5854    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -0.0956    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021   -1.8188    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2258   -1.2695    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    2.9324    2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    0.5897    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    1.6045    2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    2.3439    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    3.6026    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    2.9614   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    1.6143   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    4.2398   -3.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  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
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16759353

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.3
10 -0.29
11 -0.29
12 -0.29
13 0.14
15 0.28
18 -0.29
2 -0.68
20 -0.29
21 0.14
23 0.06
24 0.66
25 0.1
26 0.1
3 -0.65
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
4 -0.57
45 0.15
49 0.15
5 -0.05
56 0.5
6 -0.05
7 0.51
8 0.23
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 20 21 22 23 hydrophobe
5 11 13 14 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00FFBA3900000001

> <PUBCHEM_MMFF94_ENERGY>
14.3717

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
12104220 1 17894633656725867338
12156800 1 17688820429586293233
12166972 35 18193829564872432511
13773456 30 17687457971239223612
13941206 138 16965211262943800692
14117953 113 18338807693324054549
15003188 8 18194696882014954169
20600515 1 18271818933557313613
238 59 16821371464260884933
4409770 3 18189034431064190501
445580 44 18334296440048884504
469060 322 18409733932535196724
56638632 33 18269551813627224760
9981440 41 17759226407020731644

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
10.51
5.06
2.25
23.82
1.44
0.26
-5.1
7.71
-4.9
-2.55
-0.51
1.92
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.169

> <PUBCHEM_SHAPE_VOLUME>
286

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$