60422990
  -OEChem-04182422543D

 52 54  0     1  0  0  0  0  0999 V2000
   -0.0103    1.3384   -1.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.8182    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    0.8594    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    2.6037   -0.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    1.9680   -0.3947 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    2.0942   -0.3599 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7666    0.8522    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -0.1832   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028   -1.3326    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    3.2009   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    0.7560    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163   -0.1033   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -1.4126    1.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -0.3743    2.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -2.3681    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    2.1777   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    2.8404   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   -1.1415   -1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -2.2718   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    0.1847    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508    1.0322    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031   -1.2034    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1472    0.7950   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129   -1.9813   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571    0.0171   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399   -1.3710   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -2.5977   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -2.5609   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    1.8702   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    3.5248    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    2.8606   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    4.0790   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    3.2770    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.5502    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    0.7559   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -2.2863    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.4472    3.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960   -3.2608    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    3.7588   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    3.0833    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307   -1.0660   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533   -3.0793   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    2.0236   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553    1.8753    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -3.0642   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2128    0.4921   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046   -1.9767   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -3.6297   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -2.2077   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -3.1574   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -2.9456    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -1.5316   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 18  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60422990

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.57
17 0.36
18 -0.15
19 -0.15
2 -0.36
20 0.09
21 0.54
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
3 -0.57
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.73
41 0.15
42 0.15
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.73
6 0.44
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 20 22 23 24 25 26 rings
6 7 8 9 11 13 14 rings
6 8 9 12 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0399FB4E00000001

> <PUBCHEM_MMFF94_ENERGY>
85.8712

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17026544869278400738
10928967 22 18260548887859467123
11069576 57 16806715188699760034
11135609 12 18338784681263490760
11211813 15 16663210414898820948
11513181 2 17985831660016346238
12166972 35 18342741849349881875
12422481 6 18059858364005762535
12633257 1 18129958775078790593
13402501 40 18272091560790728727
13533116 47 18272369823611793609
13690498 29 18042412330681256420
14117953 113 18268707217530838357
14251764 30 18128543656949562094
15001296 14 18261107534492540267
15537594 2 17968105187555640201
15664445 248 17531531009209130556
16989713 51 15005807321333995962
17349148 13 18201721786548400541
19319366 153 17603302648777719922
20028762 73 18202561765787176215
20764821 26 17760086211690355506
20775438 99 18190732235974029498
23559900 14 18343865541205801233
3004659 81 18334574655124324869
437815 12 17775015535781847934
508706 21 18197500627864605295
563151 74 16056011650830975026
6823239 73 18412542098539347392
7970288 3 18195245512510662870
960060 61 17385443219572774445

> <PUBCHEM_SHAPE_MULTIPOLES>
548.66
13.64
3.57
1.6
11.66
0.96
-0.61
-7.06
2.41
-1.46
0.76
-2.21
-0.28
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1176.602

> <PUBCHEM_SHAPE_VOLUME>
302.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$