51546390
  -OEChem-05052414393D

 78 80  0     1  0  0  0  0  0999 V2000
   -1.7783   -0.1129    0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.5461    1.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -1.6735    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059    0.5319   -0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -2.3381    1.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197    0.7054   -0.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058   -0.1178   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    2.7350    0.3015 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3233    2.2614    0.6094 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.1813   -1.9836    0.2323 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7909   -1.1679    1.8475 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313    1.7154   -2.0671 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4554    1.9134    0.9340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5854    0.4630    0.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0390    1.6760    1.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8913    2.5245    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500    0.2248    0.6172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5887   -0.3937    0.9507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9256   -1.5488   -0.4467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6483   -0.5641   -0.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8906   -1.1723    0.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2060   -0.3808   -1.4114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8862    3.9570    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703    0.1524   -1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -1.1250    0.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1127   -0.7759   -2.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -1.9840    0.9784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9580    4.7176    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -3.1230    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -2.6543   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3996   -0.5637   -1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465   -1.7320   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    0.3798   -2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179    1.9578    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    0.4368   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    1.7259    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    3.5425    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    2.6060   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    0.1989   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -0.5859    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    2.9792   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    2.1626    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769   -2.4220   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   -1.3244   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120   -0.4692    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    3.2338    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    2.2625   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    1.7321    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    3.6424    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    4.5718    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277    1.0534   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -0.5863   -2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8651   -2.2679   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6116   -1.1917    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -1.5364   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -1.7944   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1249   -1.0152   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7128   -1.6358   -3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237    0.0566   -3.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   -2.7462    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    5.6196    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    4.1074    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    5.0234   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -2.9522    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9864    1.4223   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711   -3.8859    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6236   -2.7535    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9976   -3.5422    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372   -3.0112    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610   -3.5380   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8048   -2.0359   -1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205   -0.7273    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -1.7681    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    0.0117   -3.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    0.5410   -3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    2.1657   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947    1.6594   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    2.3437   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  3 55  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  5 64  1  0  0  0  0
  6 22  1  0  0  0  0
  6 65  1  0  0  0  0
  7 25  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 15  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 19  1  0  0  0  0
 10 29  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 27  1  0  0  0  0
 11 72  1  0  0  0  0
 11 73  1  0  0  0  0
 12 33  1  0  0  0  0
 12 76  1  0  0  0  0
 12 77  1  0  0  0  0
 12 78  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 30  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 32  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 71  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
M  CHG  4   8   1   9   1  10   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
51546390

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.91
11 -0.99
12 -0.85
13 0.5
14 0.28
15 0.5
17 0.28
18 0.28
19 0.5
2 -0.56
20 0.56
21 0.28
22 0.28
23 0.5
24 0.28
25 0.56
27 0.27
29 0.5
3 -0.68
30 0.14
31 -0.06
32 -0.29
33 0.64
4 -0.56
41 0.45
42 0.45
46 0.45
47 0.45
48 0.45
5 -0.68
53 0.45
54 0.45
55 0.4
6 -0.68
64 0.4
65 0.4
7 -0.36
71 0.15
72 0.36
73 0.36
76 0.45
77 0.45
78 0.45
8 -0.91
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 1 acceptor
1 10 cation
1 10 donor
1 11 cation
1 11 donor
1 12 cation
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 cation
1 8 donor
1 9 cation
1 9 donor
6 13 14 15 16 17 18 rings
6 4 19 20 21 22 24 rings
6 7 25 27 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0312891600000001

> <PUBCHEM_MMFF94_ENERGY>
85.7504

> <PUBCHEM_FEATURE_SELFOVERLAP>
116.834

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 13110697067868127575
10622 236 18046622309882029138
10692045 39 7997706276710267004
11991303 11 18121503445253107197
12120059 20 17701250580490330982
12422481 6 16774083959761519277
12788726 201 18411987944610376506
13540713 4 17844785054443725392
13690498 29 18273220772317914084
13782708 43 17418088806386160238
14347332 77 18273211963260725492
14556957 393 18337401473459877412
14866123 147 18197212556261558073
15183329 4 17676486112298711046
1813 80 17775565342887247724
18222031 100 17918274251443819474
19246450 95 10518048508265738646
21703447 108 18343010125876995808
23522609 53 18124350209363410624
23536364 44 18265316353551308541
23559900 14 18261100911494799081
25147074 1 17972310707825667842
2748736 6 11241963789506736151
2838139 119 14996278128479655942
3004659 81 18113896036248898866
3117164 225 10087649161271653276
329604 57 18408887321872840990
3610482 184 18191327999609435108
497634 4 18041283175251870421
513202 73 18131634457033360453
6669772 16 18053103110578160068

> <PUBCHEM_SHAPE_MULTIPOLES>
613.13
17.69
4.07
1.96
4.95
4.53
-1.23
-13.18
-7.87
-3.38
1.55
0.6
-0.33
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1248.551

> <PUBCHEM_SHAPE_VOLUME>
351.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$