658532
  -OEChem-05072409243D

 34 36  0     0  0  0  0  0  0999 V2000
    0.8781    1.2715    1.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.1559    0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -0.8670    1.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    0.4523   -0.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    0.3316   -1.4837 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -0.3171   -2.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765   -0.1218    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    1.7067    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.6043   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564    1.1332    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    0.9572    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -0.2734    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    3.0212   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -1.2685   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    1.5257   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -0.9370    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -1.4267   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    3.5894   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    2.8417   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -0.4197    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -2.5299    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -3.1849   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -3.7243   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0993    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    3.6132   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096   -1.6521   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    0.9763   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -1.0739    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652   -1.9383   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    4.6144   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    3.2857   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -3.0359    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -2.5827    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616   -4.2027   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  3  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
658532

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.49
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 0.63
21 0.48
22 -0.2
23 -0.18
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
34 0.18
4 0.56
5 -0.42
6 -0.23
7 -0.15
8 0.09
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 23 hydrophobe
1 3 acceptor
5 4 5 6 7 9 rings
6 7 9 12 14 16 17 rings
6 8 11 13 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000A0C6400000001

> <PUBCHEM_MMFF94_ENERGY>
60.6281

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.55

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18048314444927212566
11582403 64 16256928575369541848
11796584 16 18124035629512017966
12236239 1 16951983751440732176
12293681 25 18053915567844778773
12363563 72 18338241590732801123
12500047 106 18119810210098650436
12553582 1 18190478227492277931
12788726 201 18187664499816091571
13004483 165 18268704086041107167
13083527 12 18194676188709612728
13583140 156 18130494233595344530
13899415 180 18267290122841271775
15042514 8 18335989692656652961
16752209 62 18187365415368329914
17539 30 18409443683562688765
1813 80 18196096762286103467
19141452 34 18272381871295512235
20626108 58 18198908208980831283
21452121 199 18264490765751507612
21728266 224 18261663805925232778
21781051 124 17899722093201581897
22849339 104 18267598909140263615
23402539 116 18191861219519704036
23419403 2 17631432609738067785
23536364 44 18190717861583231175
23557571 272 18272366438707936201
23559900 14 18197218041092660374
23598288 3 18042427771331050701
23622692 118 18336827584487827534
463206 1 18116709814800067515
5207 123 18269834388827576271
7471813 234 18188209922039678678
9709674 26 18198061387400503726

> <PUBCHEM_SHAPE_MULTIPOLES>
440.78
9.53
4.14
1.43
5.29
0.33
0.07
9.3
1.05
-8.49
0.93
1.16
0.15
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.937

> <PUBCHEM_SHAPE_VOLUME>
236.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$