46761901
  -OEChem-04262423083D

 50 52  0     0  0  0  0  0  0999 V2000
   -2.2793    0.9548   -0.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789   -2.3512    1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -0.4896   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.6686   -1.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019   -1.1515   -0.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -1.2109   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -1.4543    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -1.0860   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.9119   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    0.1701   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -1.5943    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -2.0524    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -2.2958    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    2.2300   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -2.5948    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295    2.6296    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -1.8729    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047    0.6394   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -0.4650   -2.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394   -0.3786   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6817   -1.4035   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516   -0.1474   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    2.2758    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    3.3550   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    0.1267    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    2.6476    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    3.7267   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    3.3730    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -0.2454   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -0.5457   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -2.3434    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -2.7553    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    2.2094    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    2.9659   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -3.2581    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -2.8569    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735    1.6119   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -0.3057   -3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -1.3485   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    0.4280   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5744   -2.0167   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6984    0.2169   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    1.7069    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    3.6341   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    2.3699    2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752    4.2901   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6289   -0.6654    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    0.4985    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549    0.9635    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    3.6606    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  2  0  0  0  0
  9 29  1  0  0  0  0
 10 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  2  0  0  0  0
 24 44  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46761901

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
27
21
41
30
93
13
95
62
46
63
98
34
44
83
85
61
88
8
9
99
77
18
25
59
65
71
36
89
51
70
91
73
69
79
54
75
16
56
94
49
2
76
58
97
74
84
31
55
38
20
33
42
15
12
80
60
4
87
11
50
14
26
64
28
53
81
47
6
32
48
92
78
24
17
40
96
86
66
52
43
72
57
3
10
35
22
68
23
29
39
67
5
90
7
37
45
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.36
10 0.08
11 0.54
12 -0.15
13 -0.15
14 0.42
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 0.3
2 -0.57
20 0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.06
26 -0.15
27 -0.15
28 -0.15
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
35 0.15
36 0.15
37 0.15
4 -0.48
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.55
50 0.15
6 0.12
7 0.12
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
6 16 23 24 26 27 28 rings
6 6 7 9 12 13 15 rings
6 8 10 17 18 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
02C987AD00000001

> <PUBCHEM_MMFF94_ENERGY>
111.5193

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18263934254913990318
12156800 1 16446118324414822804
12166972 35 18040153998801938934
12788726 201 18339080359111506339
13009979 54 17901373498930837242
133893 2 18268444584454543857
13402501 40 18339352076070453936
14790565 3 17476639776731002993
14931854 50 18334575698527013430
14932702 115 17826260615476413948
15927050 60 17764305437580670428
17357779 13 18202561770013057832
17492 54 18262515888460202249
19319366 153 17968089794472667867
20642791 239 18260841413771023577
20642791 35 18411692202095121817
20715895 44 16961524059332336101
20775438 99 17838589495679577327
2132832 1 17753593664669932242
23352939 185 18272369763502967731
23557571 272 18200883885504942142
23559900 14 18335129951815277077
238918 7 17619622922636853441
3298306 158 17907300201469398293
469060 322 17897194409841459560
5265222 85 17257094195206573124
532947 4 18195523929132730321
6823239 73 18336817701942218025
7164475 11 18194966227946219434

> <PUBCHEM_SHAPE_MULTIPOLES>
548.66
11.18
4.25
1.62
1.24
4.15
0.17
-5.72
4.83
-0.68
-1.7
-1.39
-0.02
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1179.96

> <PUBCHEM_SHAPE_VOLUME>
301.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$