60378791
  -OEChem-04192401393D

 48 49  0     0  0  0  0  0  0999 V2000
    4.5456    3.4365    1.8952 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    1.3015   -0.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0513   -0.8620    1.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    1.9777   -1.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -3.6522    0.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -2.1396   -0.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -0.9048   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    0.2528   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -0.9185    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -2.5935   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -2.9460   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    0.1706   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -1.2618    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -0.5162    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891    0.9162   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    0.5728   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    0.5327   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    1.0486   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -1.7069    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -1.7258   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    1.6083    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    2.1242    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.4042    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767    0.8815   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322   -0.2610    2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664    2.2608   -2.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -0.6592   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517   -1.0685   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -3.1981   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -3.8747    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748   -2.3779    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.4312   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -2.1106    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277   -0.0760   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369    0.8660   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -2.2920    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -1.2039   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885    1.8270    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    2.7469    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343    1.5598   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -0.1343   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867    0.9274   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136   -0.5375    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930    0.8282    2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -0.6298    3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    2.5452   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    1.4395   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    3.1305   -2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60378791

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
124
8
81
7
2
156
80
155
64
154
165
45
84
21
140
4
148
43
150
72
95
41
60
19
113
93
99
65
116
163
34
130
37
69
98
26
147
109
110
125
42
90
3
13
33
36
94
22
96
106
50
57
162
55
49
112
51
91
120
139
103
24
62
52
6
157
149
131
133
38
23
32
167
137
56
17
146
31
63
82
66
28
143
97
144
73
105
102
115
134
67
54
166
158
151
164
79
92
25
117
101
104
127
119
152
40
58
85
145
126
87
35
89
111
135
108
159
47
78
71
44
74
29
61
75
83
5
15
132
18
27
114
53
121
76
138
129
68
161
100
16
118
141
46
123
86
107
153
11
30
142
136
39
122
14
59
48
70
10
77
128
160
20
12
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.19
10 0.62
11 0.3
12 -0.15
13 -0.15
14 0.08
15 0.08
16 0.08
17 -0.15
18 -0.15
19 -0.18
2 -0.36
20 -0.14
21 -0.15
22 -0.15
23 0.19
24 0.28
25 0.28
26 0.28
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.57
6 -0.66
7 0.44
8 -0.14
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 8 17 18 21 22 23 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
03994EA700000001

> <PUBCHEM_MMFF94_ENERGY>
103.4264

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.457

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17826225482718513594
10165383 225 18266477549609750116
10319926 262 17603863377958365706
11112241 14 18270950358443106181
11595378 159 16660360351019010047
12403259 415 18334868203069546886
12769317 202 18273210924352945578
12925494 130 18265900159977059297
13034934 17 18334296513110671467
13402501 40 18408040719325841700
13583140 156 18264208015523399415
14251757 17 18337105662119429592
17349148 13 14273746148356341731
1768 85 18342182210141214232
20511986 3 16559030493438584160
21033648 29 18113341911993925403
22122407 14 17986691272499144761
22182313 1 18187078430022080749
23536364 44 17909567060298020334
23557571 272 17821738242773760995
23559900 14 17822862957185799215
268830 7 17917723374543149907
34797466 226 17846783992726611951
4371632 12 17271420694345190881
469060 322 18044080479089076735
5104073 3 18114472145681064987
5252454 2 18270963569804044116
57124632 79 18340760516564533874
59755656 215 18410576171912329780
7808743 9 17973175208129305940
9777508 108 18191877927417524946

> <PUBCHEM_SHAPE_MULTIPOLES>
499.34
13.46
3.54
1.79
5.7
0.89
0.37
-5.22
3.2
-5.09
0.23
1.84
-1
3.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1049.472

> <PUBCHEM_SHAPE_VOLUME>
285.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$