4850760
  -OEChem-05191310533D

 64 68  0     0  0  0  0  0  0999 V2000
    5.7822   -0.3304    1.3724 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280    2.8284    0.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199   -0.5299    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -0.7613    2.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -3.5304   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4496   -3.5581    0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -0.7783   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    1.3359    1.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -1.8865    0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -2.2292    0.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093   -3.5856   -0.8364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -3.1056   -1.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -1.1150    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -1.5275    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    1.7207    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -2.1550   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060   -1.3296   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -1.4024    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998   -1.9136    0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -2.3696   -2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -1.9570   -2.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    1.4773    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    2.3366   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -2.0843   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    2.4659    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -2.5972   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    1.8499    1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    2.7091   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -0.2855    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7608   -1.3188    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285   -3.0821    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    3.4539   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -1.6204   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    3.8037   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507    0.3093    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3312   -0.2065    2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    2.8866   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    5.0459   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    3.2117   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    5.3709   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    4.4538   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    1.8454    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -1.3891    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7385   -1.0098   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -2.8525   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   -2.1215   -3.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    1.0256    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    2.5280   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    1.6620    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    3.1793   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    0.1379    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7626   -1.7031    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    4.3792   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    2.7770   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -1.0795    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216    1.1780    2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955    0.2610    3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -2.9216    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466   -4.3880   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    1.9149   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    5.7682   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    2.4969   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    6.3377   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4043    4.7066   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 25  1  0  0  0  0
  2 32  1  0  0  0  0
  5 26  2  0  0  0  0
  6 31  2  0  0  0  0
  7 33  2  0  0  0  0
  8 15  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 55  1  0  0  0  0
 10 33  1  0  0  0  0
 10 58  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 59  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 14 43  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 29  2  0  0  0  0
 19 30  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 27  1  0  0  0  0
 22 47  1  0  0  0  0
 23 28  2  0  0  0  0
 23 48  1  0  0  0  0
 24 33  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 35  1  0  0  0  0
 29 51  1  0  0  0  0
 30 36  1  0  0  0  0
 30 52  1  0  0  0  0
 32 34  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
 35 36  2  0  0  0  0
 35 56  1  0  0  0  0
 36 57  1  0  0  0  0
 37 39  1  0  0  0  0
 37 60  1  0  0  0  0
 38 40  2  0  0  0  0
 38 61  1  0  0  0  0
 39 41  2  0  0  0  0
 39 62  1  0  0  0  0
 40 41  1  0  0  0  0
 40 63  1  0  0  0  0
 41 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4850760

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
62
1 1.45
10 -0.43
11 -0.37
12 -0.51
13 -0.01
14 -0.15
15 0.2
16 0.09
17 -0.15
18 0.09
19 0.09
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.36
25 0.08
26 0.54
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 0.54
32 0.42
33 0.63
34 -0.14
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.65
40 -0.15
41 -0.15
42 0.42
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
55 0.37
56 0.15
57 0.15
58 0.37
59 0.37
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.57
8 -0.76
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 donor
1 11 donor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 11 12 18 19 24 31 rings
6 13 14 16 17 20 21 rings
6 15 22 23 25 27 28 rings
6 18 19 29 30 35 36 rings
6 34 37 38 39 40 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
13

> <PUBCHEM_CONFORMER_ID>
004A044800000001

> <PUBCHEM_MMFF94_ENERGY>
114.2671

> <PUBCHEM_FEATURE_SELFOVERLAP>
82.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18124609573674531519
10864689 126 17763183540383082740
11136257 43 18200602526782642225
11991303 11 17750788849267903773
12422481 6 18201166502504980169
13692114 37 18192712233895155381
14415360 78 17838910231136697089
14725015 67 18337658815510944314
15001296 14 18267589194351293464
15968369 153 18271791432992669357
16993438 75 18263923250785842913
19301679 30 18335139855930499971
20764821 26 18409165523657399756
20775438 99 17838592488885796846
23516275 137 16701173054754356316
437795 96 18340201895547691639
508706 21 18338509742609962669
513202 73 18261110785835960049
513532 50 17131009692872402478

> <PUBCHEM_SHAPE_MULTIPOLES>
787.49
15.5
7.02
2.18
5.94
6.6
0.64
-8.11
4.71
-10.4
-3.65
0.56
-0.25
4.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1718.253

> <PUBCHEM_SHAPE_VOLUME>
425.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$