157920
  -OEChem-06191314183D

 59 60  0     1  0  0  0  0  0999 V2000
    4.6832   -0.0979    1.5395 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -1.4949    1.1101 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.1263    0.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    1.4089   -0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    4.0522    1.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3292   -3.2721    1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3596   -2.0359   -0.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    1.5217   -0.5452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5183    2.1405    0.4000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4902    2.6655   -0.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2157    0.9366   -1.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    2.8175    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    0.4932   -0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2415   -0.0837   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    3.2778    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546    2.1979   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408   -0.6324    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    1.1592   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -1.3609   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    0.6632   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -2.4687    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -0.3743    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -3.1842   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310   -0.8909   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4496   -1.8803    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285   -4.3078   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982   -2.3763    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    0.6855    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    2.9086   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    3.4094   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056    0.4394   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    1.7237   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    2.1183    2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    3.6652    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321   -0.4153   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -0.9492   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    1.7690   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    3.0554   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687    1.5724    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    0.2691   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -1.8305   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -0.6625   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    1.8370   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    1.5175   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980    0.2269   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   -3.1935    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327   -2.0417    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    0.0629    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765   -1.2298    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650   -2.4689   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680   -3.5994   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5084   -0.0375   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7385   -1.3644   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5836   -1.3976    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889   -2.7461    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9522   -3.9228    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9823   -4.8047   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   -5.0584    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2034   -3.6005    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  4 43  1  0  0  0  0
  5 15  2  0  0  0  0
  6 27  1  0  0  0  0
  6 59  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
157920

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.34
10 0.06
12 0.06
13 0.56
15 0.45
17 0.68
2 -0.34
25 0.06
27 0.66
3 -0.56
4 -0.68
43 0.4
5 -0.57
59 0.5
6 -0.65
7 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 16 18 20 hydrophobe
3 22 24 25 hydrophobe
3 6 7 27 anion
5 8 9 10 12 15 rings
6 3 8 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
000268E000000002

> <PUBCHEM_MMFF94_ENERGY>
40.6153

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.078

> <PUBCHEM_SHAPE_FINGERPRINT>
10740516 88 18199760137446404366
11463208 1 17826807133830635859
117089 54 18410299073128310327
11796584 16 18042953303487386285
12895836 83 8862651400661258597
12895837 130 9942650017043722914
13383661 66 18341620248194554778
13533116 47 18196372740073843129
1361 87 17241057612552168227
13631057 29 18262519183063926874
13782708 43 18335698404048858255
13911852 28 18412542137500014509
13955234 65 17980198905398426081
14294032 229 8141784107303110877
14359421 15 17749384845976162115
14931854 50 17385723569548077099
15152005 304 18339656572115173487
15475509 35 18340202007291012769
15510800 12 18409157797148481079
15803439 3 14345803729256050785
16120349 189 9223219745983541779
17134984 74 17240760735231812179
17492 89 18410573947014301532
1979834 28 17131566019627537957
21095086 4 18410015411934053319
21130935 74 18195531631190994043
21344244 78 16988289780683763993
21585481 104 14707755205316369711
23559900 14 18267009580147114772
23569914 2 13625815070511813670
270888 7 9655574106636512287
2748736 6 9799691476666881487
2838139 119 9655579595436242825
3472631 163 10663829585496928681
393628 194 10015283733795306419
406291 66 18409729547727716867
439807 62 18113896087882945063
46194498 28 17168699881614549605
465052 167 18343865532389163196
474113 269 18271798039617520391
5104073 3 17630313152994468528
5718773 13 18409448068360651807
58260988 114 18127978503224237048
59682541 52 13984925321628444697
6327066 14 8862935074376413843
636775 8 18198067985256969022

> <PUBCHEM_SHAPE_MULTIPOLES>
511.75
20.89
5.15
1.29
26.86
1.16
-0.03
39.65
1.38
-0.62
1.09
-0.21
-0.5
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.464

> <PUBCHEM_SHAPE_VOLUME>
299.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$