9907727
  -OEChem-04252411443D

 46 49  0     1  0  0  0  0  0999 V2000
   -1.0785   -0.9356   -1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -1.9656    0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -2.5624   -0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908    2.0327    1.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    0.1024    2.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -4.5872    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.4569   -0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    0.6411   -0.2818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    0.2807   -1.5569 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.7307   -3.9738   -1.9335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    0.4188    0.5042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2695    1.5008   -0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3954   -0.8310    0.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4802    1.3183   -1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472   -0.8550    1.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9273    0.1619    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    0.6999   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750    1.1041    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -2.2456    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457    0.5843    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    1.6548   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    0.3111   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    1.5306    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    2.0643   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -3.7788   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    3.0531   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    0.8192    3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    0.6589    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921    2.5301   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    2.2685   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.0040   -2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.6123    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -3.0004    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -2.2543    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -1.7971    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816    2.0714   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003    0.9939   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040   -0.2114    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838   -0.4267   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    1.8461    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    3.4414   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    1.7230    3.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    1.0911    3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    0.1807    4.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -4.8235   -2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -3.2736   -2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 35  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 27  1  0  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9907727

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.26
10 -0.8
11 -0.05
12 -0.05
13 0.65
14 0.46
15 0.14
16 -0.14
17 0.1
18 0.57
19 0.28
2 -0.68
20 0.08
21 -0.15
22 0.06
23 -0.15
24 0.09
25 0.78
26 0.42
27 0.28
28 0.1
29 0.1
3 -0.43
35 0.4
36 0.15
4 -0.57
40 0.15
41 0.06
45 0.37
46 0.37
5 -0.36
6 -0.57
7 -0.57
8 -0.36
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 1 9 13 15 16 17 rings
6 16 17 20 21 23 24 rings
7 1 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00972E0F00000001

> <PUBCHEM_MMFF94_ENERGY>
103.5514

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.396

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 15551023577679483634
12160290 23 17688841526107208246
12173636 292 18195806503552522980
12788726 201 17690831685282640550
13004483 165 17043175437898974190
13140716 1 18187365458259603530
133893 2 18126586538593417707
14955137 171 17823964655310430448
16945 1 17606369164709776680
1813 80 17624420779243345287
18785283 64 18335983069379414426
20600515 1 16740279260333451820
21756936 100 18194680599710026396
22182313 1 17826778249483083005
23352939 185 17908720431596152942
23419403 2 17479710755371054696
23559900 14 18192429676332711779
23566358 27 18412260602151454831
59444896 2 11894189814058853424
59554788 248 17970882588160533716
6442390 28 18197498630646751091
6786 2 18339655549964554806
7364860 26 18338239254212160711
84936 31 18129082447063174471

> <PUBCHEM_SHAPE_MULTIPOLES>
499.62
7.31
4.42
2.07
8.91
5.72
1.48
-7.12
0.35
-5.12
-1.97
-1.59
-0.17
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1087.221

> <PUBCHEM_SHAPE_VOLUME>
269.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$