177941
  -OEChem-04232420443D

 73 76  0     0  0  0  0  0  0999 V2000
    6.6000   -2.7724   -0.6365 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    2.7815   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    4.1740    0.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -1.9486   -0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    1.9862   -2.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -5.6780    0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840   -4.4264   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    0.4160   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    0.5713   -1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.5332    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    4.9984   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    2.3275    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    0.4334   -3.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    3.8806    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    3.1956    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    4.5593   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -0.8459   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    1.2151   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    2.4441    2.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    1.3371    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    3.0737   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    2.0835   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265    1.3885    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -0.9908    1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.1797   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.6256   -4.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    0.1264    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    3.3831    3.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    0.1629    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -0.8009   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -2.6700    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419   -0.8342    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -1.7982   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -4.0112    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -2.0381    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759   -1.8148   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -4.7207    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -2.7476    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -4.0888    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -4.6901    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    1.5415   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428   -0.1636   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    5.3262   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    5.8498    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224   -0.5556   -3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528    1.1719   -2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    4.2360    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    3.6166    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    5.4018   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.7487   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    2.7848    2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    1.4527    3.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    0.6603    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    3.7566   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667    2.2245    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116   -1.9670    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    0.5215   -5.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968   -0.1202   -4.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324    1.6206   -4.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.0119    2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    4.3962    3.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    3.4369    4.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847    3.0345    3.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    0.9212    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.8144   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7211   -0.8469    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -2.5636   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    2.6671   -2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -0.9972    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -5.7698    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -2.2567    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -4.6415    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -6.1301    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 22  1  0  0  0  0
  5 68  1  0  0  0  0
  6 40  1  0  0  0  0
  6 73  1  0  0  0  0
  7 40  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 26  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 21  2  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 24  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 25  1  0  0  0  0
 19 28  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 23 27  2  0  0  0  0
 23 55  1  0  0  0  0
 24 27  1  0  0  0  0
 24 56  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 32  1  0  0  0  0
 29 64  1  0  0  0  0
 30 33  2  0  0  0  0
 30 65  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  2  0  0  0  0
 32 66  1  0  0  0  0
 33 36  1  0  0  0  0
 33 67  1  0  0  0  0
 34 37  2  0  0  0  0
 34 40  1  0  0  0  0
 35 38  1  0  0  0  0
 35 69  1  0  0  0  0
 37 39  1  0  0  0  0
 37 70  1  0  0  0  0
 38 39  2  0  0  0  0
 38 71  1  0  0  0  0
 39 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
177941

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.19
10 0.08
12 -0.14
14 0.28
15 0.08
16 0.28
17 0.08
19 0.14
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
27 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.08
32 -0.15
33 -0.15
34 0.09
35 -0.15
36 0.19
37 -0.15
38 -0.15
39 -0.15
4 -0.17
40 0.63
5 -0.53
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.65
60 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.45
69 0.15
7 -0.57
70 0.15
71 0.15
72 0.15
73 0.5
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 26 hydrophobe
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 40 anion
6 12 15 18 20 21 22 rings
6 25 29 30 32 33 36 rings
6 31 34 35 37 38 39 rings
6 8 10 17 23 24 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0002B71500000001

> <PUBCHEM_MMFF94_ENERGY>
129.3528

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.035

> <PUBCHEM_SHAPE_FINGERPRINT>
11285246 1 18056449928703134415
11513181 2 17767955446580836046
12156800 1 16182218912076901473
12355185 1 17554016889500849750
14028597 1 17269762312988881793
140371 6 17473823308860102267
14114207 22 17543633028531739093
14659021 117 18340189848222890312
14725015 67 18412261722968652521
15274700 242 17970065544517046482
15297060 5 17910957937847867824
15351339 4 18050561842368193450
15439362 3 16822213689799262524
17627616 140 17544479648073510088
17974551 9 18058177304630753769
19311894 1 18409727344419894258
19315092 285 16053467483333597269
19319366 153 17981037523068056533
20764821 26 18336273434927845910
22223350 30 18271810180419012449
23559900 14 17472698504101490850
3027735 51 18122911919452349472
3383291 50 18338794521002066665
5265222 85 18265625282038460076
70634741 139 18341343185129763164

> <PUBCHEM_SHAPE_MULTIPOLES>
780.69
9.49
8.17
2.73
14.29
5.38
1.38
3.16
2.14
-6.32
-2.62
-1.61
-1.86
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1687.745

> <PUBCHEM_SHAPE_VOLUME>
430.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$