69193819
  -OEChem-04252423023D

 39 39  0     0  0  0  0  0  0999 V2000
    0.9395   -0.8991    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -1.0639   -0.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    1.8144    0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581   -1.7883    0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087    1.1301    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    0.0443    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -0.1357    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -0.7264    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -1.9965    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    1.2258    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -2.2307    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    1.4058   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -0.5715   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.9966   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    0.2801   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -1.2272   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3086   -0.5130   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    0.0446   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    3.2107    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -1.7866    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372   -2.8889    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793   -1.7779   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -3.0880   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -2.4282    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593    2.0435   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    3.0583   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    0.7258   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491    1.0744    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610   -1.4195    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433   -2.0728   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225   -1.3156   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5607   -0.9697    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1353    0.1397   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797    0.2683   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955   -0.0431   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    3.5105    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    3.7980    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    3.4265   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407    1.9282   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69193819

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.08
11 0.28
12 -0.15
13 0.42
14 -0.15
15 0.06
16 0.28
18 0.28
19 0.28
2 -0.56
20 0.15
25 0.15
26 0.15
3 -0.36
39 0.4
4 -0.57
5 -0.68
6 0.09
7 0.08
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
6 6 7 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
041FD05B00000002

> <PUBCHEM_MMFF94_ENERGY>
59.6285

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.61

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18339660940311969955
11135609 187 18265055910892809112
11806522 49 18409730659743502966
12166972 35 17749395832712572366
12838862 33 18339066212444586932
12841375 25 18411416189979168929
13533116 47 17917429890664501416
13914758 101 16226600781027101062
14123256 10 18410294709694043838
14170010 4 18411135866080262345
14251764 18 18130791140774392281
14787075 74 18334298664894717290
14790565 3 17474955324616569625
15196674 1 18338238168091771828
167882 2 18118972627157345052
20612939 158 18408605894267514101
20645477 70 18336816598552405799
20871999 31 18263358088902911853
21029758 11 18410857650582776849
21267235 1 18411141355602309067
212916 134 10881694558375096158
221490 88 18263930002474575307
22182313 1 18265869441843196905
23352939 185 18343867697105466969
23557571 272 18129104420479565350
23559900 14 18338790225913451505
2871803 45 18409168784080674734
350125 39 18410576137774715417
4325135 7 18411419497167524606
4463277 17 18410857625472219481
532947 4 18196654218865823864
59755656 215 18334851731996528181
6328613 192 18340489946573708201
7364860 26 18340762736698856193
9709674 26 18190457363174137027

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
11.91
2.66
0.75
0.47
1.39
0.02
-3.75
3.7
-1.68
-0.17
-0.07
-0.03
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.646

> <PUBCHEM_SHAPE_VOLUME>
212.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$