166984035
  -OEChem-04242409563D

 57 59  0     1  0  0  0  0  0999 V2000
   -2.8373    0.6594    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    2.5791   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -2.7103    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -0.3123    1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488    0.9736   -1.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9669    0.0134   -1.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6921    0.0520    0.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5417    0.5549   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    1.4915    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    2.3573   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    2.4547    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    0.8052    0.8054 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2047   -0.5918    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -0.5605    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174   -1.3788   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    1.4567   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -0.8138    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -2.2341   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -1.8863    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    1.6159    2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    3.4160   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -1.9114    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -3.6331   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -0.6163   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226    0.0787    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    0.0176   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3391   -0.6000    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4443   -0.6266   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3471   -0.6504   -1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    1.0050   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    0.3901   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -0.2966    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817    1.8665    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    1.5157    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    3.4735    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    2.2191    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -1.3923    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -0.6792    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -1.7216   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403    1.0267    2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832    2.4394    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    2.0588    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    3.3327   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    4.3889   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446   -1.4927    2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -2.6015    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596   -2.4952    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -4.3626   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -3.8159   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -3.8188   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238   -1.2513   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413    0.1742   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477   -0.5694   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853    1.0404   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458   -0.0333    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1263   -1.6201    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1478   -0.6715   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  3  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166984035

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 -0.28
11 0.14
12 0.34
13 -0.12
14 0.14
15 -0.29
16 0.49
17 -0.28
18 -0.12
19 0.54
2 -0.57
21 -0.3
22 0.14
23 0.14
24 -0.3
25 0.66
26 0.06
27 0.2
28 -0.2
29 -0.18
3 -0.57
39 0.15
4 -0.57
43 0.15
44 0.15
5 0.28
51 0.15
52 0.15
57 0.18
6 0.14
7 0.14
8 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 29 hydrophobe
1 3 acceptor
1 4 acceptor
5 8 12 13 14 16 rings
6 5 6 7 9 10 11 rings
7 5 6 8 13 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
09F3F96300000001

> <PUBCHEM_MMFF94_ENERGY>
66.4977

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18272099245826884630
10930396 42 18188749727459243432
11135609 127 18263916804462529413
11421498 54 15984832480219953338
11578080 2 16662889107704569902
11719270 70 18342172280620249103
11796584 16 15791738519955140488
11828532 37 16515975865079637009
12011746 2 18334304154274176830
12166972 35 18411419513925718944
12236239 1 17989209252916020033
12403260 363 18335706017987215376
12838862 33 18261948661352571292
12838863 1 18337100194563102578
13140716 1 18266191684786124906
13583140 156 17604445101123946346
13862211 1 18335421231917416338
14068700 675 18341047436974745976
14117953 113 18411421700153457975
14178342 30 18124044433741040976
15119646 104 18343585136335193939
15131766 46 15721666765389201868
15183329 4 18040990727646730101
16728300 4 17608344889081110394
17134984 74 18337946892422419127
17349148 13 18411703179398462896
17492 54 18043273356250311340
17492 89 17630336237784359703
18681886 176 18342172280466742328
19319366 153 18131062754042806335
19377110 9 17561094592120390659
20028762 73 18202282506860635238
20511986 3 18060129943409575137
20691752 17 17170700786570866818
20771845 140 17203604895992735711
20775438 99 18342737451198954615
20905425 154 17901665965324424106
21033648 29 15647334207587015429
21304304 249 18334290942823405978
22149856 69 18129402526292788115
23559900 14 16660653989200996256
3004659 81 18412542115988222239
335352 9 18408608076326977158
3380486 145 17827654555597620744
34797466 226 15410621444792460841
3633792 109 18334859445531484080
4098825 35 18187918444975880581
42630746 31 18412826906299766829
4340502 62 15697999638922763287
439807 62 18196369441835002135
46194498 28 18260827121016421725
463206 1 18270679895941448895
465052 167 18186810183771592418
474 4 18339653329313364808
474113 269 17677596580609924082
484989 97 18196381522311720763
57527358 35 13914045385905779978
58260988 393 15985108479049824770
59755656 215 18187080637809545067
6004065 56 18340484568688818217
6913067 236 18411134701758944915
8509985 295 17967535666708294826
8988823 20 18131348652482163049

> <PUBCHEM_SHAPE_MULTIPOLES>
573.33
14.61
3.21
1.56
33.12
0.09
0.15
4.61
-2.78
-3.79
-0.93
0.25
0.02
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1218.025

> <PUBCHEM_SHAPE_VOLUME>
316.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
