3074827
  -OEChem-10091913303D

 42 42  0     1  0  0  0  0  0999 V2000
   -1.1952   -2.4470    1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    3.3645    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    2.2382    0.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -1.3043   -0.2734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -2.6519   -0.6559 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    0.8899   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    0.9785    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -0.2381   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -1.4772    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -0.3628    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -1.5818   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    2.2289   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    0.6484    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -1.8076    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -1.5095   -0.7474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9678   -0.2281   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    1.0166   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    2.2435    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    1.7076    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    1.3595    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    0.0536   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -0.3695   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -2.4274    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.6604    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -0.2317    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -2.3072   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -1.9720   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    2.2058   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    2.4569   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    3.0574   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -0.2869    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361    0.6041   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    1.4591    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -0.7387   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -1.4361   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -0.0652   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -0.3549    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709    0.8892    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    1.2005   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -2.5068   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -2.7057    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961    4.1552    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  2 42  1  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3074827

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
14 0.57
15 0.33
17 0.06
18 0.66
2 -0.65
3 -0.57
34 0.37
4 -0.73
40 0.36
41 0.36
42 0.5
5 -0.99
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 18 anion
3 6 12 13 hydrophobe
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
002EEB0B00000005

> <PUBCHEM_MMFF94_ENERGY>
25.6097

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.728

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18338509850194894765
10646746 165 18342450478710628896
11615756 256 18409172129485743204
12173636 292 18341609309149605247
12403260 363 18265040500665461606
128993 33 18263926544661839965
13464514 151 18338240371415574766
13764800 53 18041005089068081707
13899415 154 17976547427377020663
14123250 116 18335707164817251837
14123255 52 18265614282283946741
14251745 187 18342735273322642944
14251764 38 18195239147543638952
15442244 35 18336539405283802810
17134986 127 18122341268606638077
17834072 32 18267306426516047445
20304884 271 18340206293483640743
20510252 161 18262235637818287299
20621476 13 16749582146359387925
20671657 1 18049158869678334179
21501502 16 18409441479849093138
21524375 3 18119814599639655511
21864079 5 18265893549673763029
22094290 62 18122057607212213171
22182937 141 18341058436633456129
23114952 82 17987257610859839902
23402539 116 18194387008493033942
23557571 272 18201720703626005934
23558518 356 18335699421117993139
23559900 14 17986950753196537206
2637199 183 18123203298454787361
44154327 71 18337956658550133693
465052 167 12462177734249463583
5048184 11 18337952277504195677
526903 126 18411134753604650353
7832392 63 18338238167759397780

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
7.48
3.36
1.09
0.94
1.29
0.1
3.3
-0.7
-3.29
0
0.56
-0.2
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.773

> <PUBCHEM_SHAPE_VOLUME>
202.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$