5283012
  -OEChem-10101908583D

 51 50  0     0  0  0  0  0  0999 V2000
   -7.6174   -3.4038   -0.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8950   -1.9299    0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    0.0846   -2.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027    1.3177    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.9446    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    0.1575   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    3.0574    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124   -0.4886    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    3.7250    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0013   -1.6681   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354   -1.1586   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3649   -1.6994    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -0.2568   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014   -2.5733    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    2.7773    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632   -2.3206   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    0.3228   -1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1507   -3.0857    2.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    2.4347   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    1.2148   -1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    1.5485   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    2.0921    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446    0.9605    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    1.1459    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305    2.3436   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    0.5210   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121   -0.5944   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    2.6511    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    3.8338    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4156    0.2592    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4952   -0.8256    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    4.5412    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    4.1860   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034   -2.4186   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1730   -1.3298   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273   -0.5948   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -1.9932   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -0.8620    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812   -2.2821    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.5736    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -0.8397    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815   -1.9993    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505   -3.4261    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    2.3728    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4431   -2.2559    2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335   -3.7093    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4054   -3.6903    2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.8517   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    1.6043   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    1.1570    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4354   -3.8254   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 51  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  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
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 17 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283012

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.06
13 0.06
15 -0.29
16 0.66
17 0.49
19 -0.15
2 -0.57
20 -0.14
21 -0.15
3 -0.57
44 0.15
48 0.15
49 0.15
50 0.15
51 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 1 2 16 anion
4 11 12 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00509CC400000003

> <PUBCHEM_MMFF94_ENERGY>
9.2941

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 18343012324494257287
11088757 655 18341325622428208832
11374522 174 7853588932687110891
11809386 21 18410017607163300249
14251764 75 9223237321301356029
14344974 204 18268147553296866358
14428016 30 11167124393181981979
14671636 106 18411700947123562858
14919807 6 18187629329684562415
15188451 53 18265612092388702456
15519825 34 18337941283184107442
155225 6 9007068967456999447
15803439 3 14851608786411851385
20843269 155 18412829049398971588
21585481 104 16950279594902153621
21585483 132 17895467047394996930
22864921 47 18341605997835470910
23569943 247 18410294757667289051
270888 7 8646775478160687205
2748736 6 8141814824766111533
406291 66 18335419049963656634
439807 62 18335144215570212213
5104073 3 17632587075884515361
5718773 13 18411135835672444041
5874358 3 17459176405840887122
59682541 52 15357966876272332512
60123966 16 15068923979098587756
96874 4 18260825952368884194

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
26.33
4.86
1.6
2.97
0.28
0.43
-42.19
-4.81
3.47
-1.83
-3.05
-0.16
-5.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.626

> <PUBCHEM_SHAPE_VOLUME>
256.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$