60386170
  -OEChem-04262416543D

 58 60  0     0  0  0  0  0  0999 V2000
    1.5655   -1.1761    2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    0.3422    2.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202   -1.9989   -2.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330   -0.9712   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.1072    0.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165    0.1560    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    0.7846   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -0.9583    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    2.2279   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -0.5870    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3061   -0.7752   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    3.2025   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -2.1766    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    2.5942   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187   -0.6165    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -0.7566    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.6891    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150   -0.2399    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -1.8106   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    4.5435   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -3.2121    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    3.9352   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -1.3471   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969   -1.4206   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573   -3.0290   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    4.9097   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -0.9039   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   -0.3137    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    1.7456    2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -1.1461   -3.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3595   -0.4197    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    0.0862    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740    1.1281    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    0.2804   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    0.7181   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    0.1719   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    2.9364   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657   -2.3338    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444    1.8587   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -0.6255   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -0.6826    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754   -1.6670   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    5.3028   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682   -4.1603    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416    4.2209   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -1.7794   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759   -3.8348   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    5.9539   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967    0.1047    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722    2.0526    3.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    2.2913    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    1.9909    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -1.7510   -4.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -0.6964   -3.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355   -0.3632   -3.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3070   -0.5587   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2292    0.6588    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470   -0.9565    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 24  1  0  0  0  0
  3 30  1  0  0  0  0
  4 27  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 36  1  0  0  0  0
 12 20  1  0  0  0  0
 12 37  1  0  0  0  0
 13 21  2  0  0  0  0
 13 38  1  0  0  0  0
 14 22  2  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 41  1  0  0  0  0
 18 28  2  0  0  0  0
 19 25  2  0  0  0  0
 19 42  1  0  0  0  0
 20 26  2  0  0  0  0
 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60386170

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.57
10 0.62
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.14
16 0.03
17 -0.18
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 0.08
28 -0.15
29 0.28
3 -0.36
30 0.28
31 0.28
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.66
6 0.44
7 0.44
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 16 18 23 24 27 28 rings
6 8 11 13 19 21 25 rings
6 9 12 14 20 22 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03996B7A00000001

> <PUBCHEM_MMFF94_ENERGY>
121.9257

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18059000826161122871
11331351 85 18202280269071611465
11991303 11 17392758068817267780
12166972 35 18342738524749945481
12422481 6 17772763675696046150
12633046 712 17969810602941403507
12788726 201 17755567257734237112
13009979 54 18130517395805118851
13590594 115 18335712593798566440
13726171 33 14129330750714680695
13757389 114 17470184561723838004
13911987 19 17677066658923457586
14068700 675 18273216361238548352
14114206 34 17386572340874349104
14117953 113 18269558239568101837
14347329 18 15647044950208633943
144659 39 13038898911398436246
14674994 50 18054787291213322633
15021287 119 18340780260318145107
15439362 3 18191870234840576844
15775530 1 17100610523909805082
1813 80 18341339907542033230
18222031 100 18409167697469844946
18335252 114 18335127692889073103
20511986 3 17915178147271069925
21033648 29 16805885224881976881
2132832 1 18272655653448141441
22122407 14 18333740109537216401
221357 26 18040995128880354814
23536364 44 17969492723969169342
23559900 14 18335701697381867915
24771293 8 18341890840620332256
24771750 20 17464279475243629932
3103668 31 17971752177362751165
376196 1 17466779807329208800
5081480 168 18040425616475466029
508180 173 18189875562298205869
513202 73 18051137995389069438
5171179 24 18409160017752470892
5969126 39 18337388224529766774
6823239 73 15719675454070763943
7471813 234 18341891917691889040
9971528 1 18411135866211975480
9981440 41 17400925696560429256

> <PUBCHEM_SHAPE_MULTIPOLES>
609.51
15.5
4.91
2.18
5.81
8.16
0.35
-15.66
3.39
-7.08
1.5
3.12
-0.68
-2.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1297.516

> <PUBCHEM_SHAPE_VOLUME>
338.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$