657262
  -OEChem-04252420523D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.3467    4.0043    0.2632 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.7914   -1.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    2.0235   -0.5200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    0.8238    0.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    1.4996   -0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -0.0501   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -1.2265   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.2743    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -2.0649   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.5641    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -1.7337    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -0.1056    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -1.3799   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472    0.2415    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -2.3070   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639   -0.6857    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -1.9599   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807    2.4192   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -1.4974   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    1.1711    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.5979   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729   -2.9758   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -0.3077    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   -2.3868    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742   -1.6600   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    1.2316    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    2.6471   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804   -3.2991   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -0.4155    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1436   -2.6818   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
657262

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.38
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.65
19 0.15
2 -0.52
20 0.15
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.41
30 0.15
4 -0.18
5 -0.21
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 donor
6 12 13 14 15 16 17 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000A076E00000001

> <PUBCHEM_MMFF94_ENERGY>
55.8037

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.939

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18408325466898508462
11265709 11 18408889533464604160
12363563 72 18335425668259943378
12553582 1 18338811068877841247
12633257 1 17774449278254891226
12788726 201 18263095343988792496
13004483 165 18410003312963071128
13083527 12 18261663870534540012
13533116 47 18120657092230409523
13828863 39 16699461338667101640
14081887 123 18268418041282178786
14178342 30 18047746006316927290
14251764 38 11309571600301059683
14848160 33 18263080071064014815
15342168 16 10952057749328818915
15352361 1 18410292514501765550
15885798 251 18409451371163810225
17492 89 18196094575990007471
1798214 55 9943805582004725466
1813 80 17894917329823753165
19141452 34 18343302544329519147
20291156 8 18335140886221679298
20626108 58 18270389624492024843
20645477 70 18190179186246597119
21250096 35 18408884057375780211
21452121 199 18335698373267227184
21756936 100 14547303628357162786
2255824 54 17905052808450531317
22646028 28 18334576849588985994
23366157 5 17973728266340839253
23557571 272 18410848829136546128
23559900 14 17416710036121851285
3004659 81 18114185228664278766
3091708 16 9137491923951970777
314173 41 18336273439075061443
5104073 3 18269566108085065795
6433294 58 17687470478247546579
7364860 26 18052541263919682769
8988823 20 17489295443307264681
90316 7 18339930320412829161

> <PUBCHEM_SHAPE_MULTIPOLES>
354.36
9.19
3.59
1.02
1.15
3.78
-0.07
-8.26
-1.81
0.65
0.28
-0.87
-0.11
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.9

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$